TY - JOUR A1 - Westwood, S. A1 - Josephs, R. A1 - Choteau, T. A1 - Daireaux, A. A1 - Mesquida, C. A1 - Wielgosz, R. A1 - Rosso, A. A1 - de Arechavaleta, M.R. A1 - Davies, S. A1 - Wang, H. A1 - do Rego, E.C.P. A1 - Rodrigues, J.M. A1 - de Freitas Guimaraes, E. A1 - Sousa, M.V.B. A1 - Monteiro, T.M. A1 - das Neves Valente, L.A. A1 - Violante, F.G.M. A1 - Almeida, R. R. R. A1 - Quaresma, M.C.B. A1 - Nogueira, R. A1 - Windust, A. A1 - Dai, X. A1 - Li, X. A1 - Zhang, W. A1 - Li, M. A1 - Shao, M. A1 - Wei, C. A1 - Wong, S.-K. A1 - Cabillic, J. A1 - Gantois, F. A1 - Philipp, Rosemarie A1 - Pfeifer, Dietmar A1 - Hein, Sebastian A1 - Klyk-Seitz, Urszula-Anna A1 - Ishikawa, K. A1 - Castro, E. A1 - Gonzalez, N. A1 - Krylov, A. A1 - Lin, T.T. A1 - Kooi, L.T. A1 - Fernandes-Whaley, M. A1 - Prévoo, D. A1 - Archer, M. A1 - Visser, R. A1 - Nlhapo, N. A1 - de Vos, B. A1 - Ahn, S. A1 - Pookrod, P. A1 - Wiangnon, K. A1 - Sudsiri, N. A1 - Muaksang, K. A1 - Cherdchu, C. A1 - Gören, A.C. A1 - Bilsel, M. A1 - LeGoff, T. A1 - Bearden, D. A1 - Bedner, M. A1 - Duewer, D. A1 - Hancock, D. A1 - Lang, B. A1 - Lippa, K. A1 - Schantz, M. A1 - Sieber, j. T1 - Final report on key comparison CCQM-K55.b (aldrin): An international comparison of mass friction purity assignment of aldrin N2 - Under the auspices of the Organic Analysis Working Group (OAWG) of the Comité Consultatif pour la Quantité de Matière (CCQM) a key comparison, CCQM K55.b, was coordinated by the Bureau International des Poids et Mesures (BIPM) in 2010/2011. Nineteen national measurement institutes and the BIPM participated. Participants were required to assign the mass fraction of aldrin present as the main component in the comparison sample for CCQM-K55.b which consisted of technical grade aldrin obtained from the National Measurement Institute Australia that had been subject to serial recrystallization and drying prior to sub-division into the units supplied for the comparison. Aldrin was selected to be representative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of medium structural complexity [molar mass range 300 Da to 500 Da] and low polarity (pKOW < -2) for which related structure impurities can be quantified by capillary gas phase chromatography (GC). The key comparison reference value (KCRV) for the aldrin content of the material was 950.8 mg/g with a combined standard uncertainty of 0.85 mg/g. The KCRV was assigned by combination of KCRVs assigned by consensus from participant results for each orthogonal impurity class. The relative expanded uncertainties reported by laboratories having results consistent with the KCRV ranged from 0.3% to 0.6% using a mass balance approach and 0.5% to 1% using a qNMR method. The major analytical challenge posed by the material proved to be the detection and quantification of a significant amount of oligomeric organic material within the sample and most participants relying on a mass balance approach displayed a positive bias relative to the KCRV (overestimation of aldrin content) in excess of 10 mg/g due to not having adequate procedures in place to detect and quantify the non-volatile content–specifically the non-volatile organics content–of the comparison sample. There was in general excellent agreement between participants in the identification and the quantification of the total and individual related structure impurities, water content and the residual solvent content of the sample. The comparison demonstrated the utility of 1H NMR as an independent method for quantitative analysis of high purity compounds. In discussion of the participant results it was noted that while several had access to qNMR estimates for the aldrin content that were inconsistent with their mass balance determination they decided to accept the mass balance result and assumed a hidden bias in their NMR data. By contrast, laboratories that placed greater confidence in their qNMR result were able to resolve the discrepancy through additional studies that provided evidence of the presence of non-volatile organic impurity at the requisite level to bring their mass balance and qNMR estimates into agreement. PY - 2012 DO - https://doi.org/10.1088/0026-1394/49/1A/08014 SN - 0026-1394 SN - 1681-7575 VL - 49 IS - CCQM-K55.b Final Report October 2012 SP - 1 EP - 41 PB - Inst. of Physics Publ. CY - Bristol AN - OPUS4-26831 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, X.M. A1 - Li, H.M. A1 - Zhang, Q.H. A1 - Lu, X.H. A1 - Li, S.Q. A1 - Koch, Matthias A1 - Polzer, J. A1 - Hackenber, R. A1 - Moniruzzaman, M. A1 - Khan, M. A1 - Kakoulides, E. A1 - Pak-Wing, K. A1 - Richy, A1 - Chi-Shing, N. A1 - Lu, T. A1 - Gui, E.M. A1 - Cheow, P.S. A1 - Teo, T.L. A1 - Rego, E. A1 - Garrido, B. A1 - Carvalho, L. A1 - Leal, R. A1 - Violante, F. A1 - Baek, S.Y. A1 - Lee, S. A1 - Choi, K. A1 - Kim, B. A1 - Bucar-Miklavcic, M. A1 - Hopley, C. A1 - Nammoonnoy, J. A1 - Murray, J. A1 - Wilson, W. A1 - Toman, B. A1 - Itoh, N. A1 - Gokcen, T. A1 - Krylov, A. A1 - Mikheeva, A. T1 - CCQM-K146 low-polarity analyte in high fat food: benzo a pyrene in olive oil N2 - The demonstration of competency and equivalence for the assessment of levels of contaminants and nutrients in primary foodstuffs is a priority within the 10-year strategy for the OAWG Track A core comparisons. The measurements are core challenges for reference material producers and providers of calibration Services. This key comparison related to low polarity analytes in a high fat, low protein, low carbohydrate food matrix and Benzo[a]pyrene in edible oil was the model System selected to align with this class within the OAWG strategy. Evidence of successful participation in formal, relevant international comparisons is needed to document measurement capability claims (CMCs) made by national metrology institutes (NMIs) and designated institutes (Dis). 16 National Metrology Institutions participated in the Track A Key Comparison CCQM-K146 Low-Polarity Analyte in high fat food: Benzo[a]pyrene in Olive Oil. Participants were requested to evaluate the mass fractions, expressed in µg/kg, of Benzo[a]pyrene in the olive oil material. The KCRV was determined from the results of all NMIs/DIs participating in the key comparison that used appropriately validated methods with demonstrated metrological traceability. Different methods such as liquid-liquid extraction, GPC and SPE were applied in the sample pretreatment and HPLC-FLD, HPLC-MS/MS, and GC-MS or GC-MS/MS were applied for detection by the participants. The mass fractions for BaP were in the range of (1.78 to 3.09) µg/kg with Standard uncertainties of (0.026 to 0.54) µg/kg, with corresponding relative Standard uncertainties from 0.9% to 21%. Five labs withdrew their result from the Statistical evaluation of the KCRV for technical reasons. One lab was excluded from the KCRV evaluation, as they did not meet the CIPM metrological traceability requirements. A Hierarchical Bayes option was selected for the KCRV value, which was determined as 2.74 µg/kg with a Standard uncertainty of 0.03 µg/kg. The 10 institutes those were included in the calculation of the consensus KCRV all agreed within their Standard uncertainties. Successful participation in CCQM-K146 demonstrates the measurement capabilities in determining mass fraction of organic compounds, with molecular mass of 100 g/mol to 500 g/mol, having low polarity pKow < -2, in mass fraction range from 0.1 µg/kg to 1000 µg/kg in a high fat, low protein, low carbohydrate food matrix. KW - Metrology KW - CCQM KW - Food KW - PAH PY - 2020 DO - https://doi.org/10.1088/0026-1394/57/1a/08017 VL - 57 IS - 1a SP - 08017 AN - OPUS4-52435 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Dai, X. A1 - Zhang, W. A1 - Li, H. A1 - Huang, T. A1 - Li, M. A1 - Quan, C. A1 - Zhang, Q. A1 - Davies, S. R. A1 - Warren, J. A1 - Lo, M.-F. A1 - Kakoulides, E. A1 - Gören, A. C. A1 - Marbumrung, S. A1 - Pfeifer, Dietmar A1 - Ün, I. A1 - Gündüz, S. A1 - Yilmaz, H. A1 - Kankaew, P. A1 - Sudsiri, N. A1 - Shearman, K. A1 - Pookrod, P. A1 - Polzer, J. A1 - Radeck, W. T1 - CCQM-K104 key comparison (avermectin B(1)a) on the characterization of organic substances for chemical purity N2 - Under the Comité Consultatif pour la Quantité de Matière (CCQM), a key comparison, CCQM-K104, was coordinated by the National Institute of Metrology (NIM). The comparison was designed to demonstrate a laboratory's performance in determining the mass fraction of the main component in a complex high purity organic material. Nine NMIs or DIs participated in the comparison. Eight participants reported their results. An additional impurity was resolved from the avermectin B1a peak and was tentatively identified as an unknown impurity by NMIA (National Measurement Institute (Australia)). It was subsequently identified by NIM as a diastereoisomer of avermectin B1a at the C-26 position. Final reference value (KCRV) = 924.63 mg/g, with uncertainty (k=1) = 3.89 mg/g, and expanded uncertainty = 8.97 mg/g. The degrees of equivalence with the avermectin B1a KCRV for each participant were reported. The measurement results and degrees of equivalence should be indicative of the performance of a laboratory's measurement capability for the purity assignment of organic compounds of high structural complexity (relative molecular mass range of 500 Da -1000 Da and low polarity (-log KOW ≤ -2). KW - NMR KW - Key comparision KW - CCQM PY - 2017 DO - https://doi.org/10.1088/0026-1394/54/1A/08019 SN - 0026-1394 VL - 54 SP - 2 EP - 32 AN - OPUS4-45381 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Dai, X. A1 - Zhang, W. A1 - Li, H. A1 - Huang, T. A1 - Li, M. A1 - Quan, C. A1 - Zhang, Q. A1 - Davies, S. R A1 - Warren, J. A1 - Lo, M.-F. A1 - Kakoulides, E. A1 - Ceyhan Gören, A. A1 - Marbumrung, S. A1 - Pfeifer, Dietmar A1 - Ün, I. A1 - Gündüz, S. A1 - Yilmaz, H. A1 - Kankaew, P. A1 - Sudsiri, N. A1 - Shearman, K. A1 - Pookrod, P. A1 - Polzer, J. A1 - Radeck, W. T1 - CCQM-K104 Key Comparison on the characterization of organic substances for chemical purity - Avermectin B1a N2 - Anwendungen von qNMR KW - qNMR PY - 2017 SP - 1 EP - 32 AN - OPUS4-45035 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Martos, G. A1 - Josephs, R. A1 - Choteau, T. A1 - Wielgosz, R. A1 - Davies, S. A1 - Moawad, M. A1 - Tarrant, G. A1 - Chan, B. A1 - Alamgir, M. A1 - de Rego, E. A1 - Wollinger, W. A1 - Garrido, B. A1 - Fernandes, J. A1 - de Sena, R. A1 - Oliveira, R. A1 - Melanson, J. A1 - Bates, J. A1 - Mai Le, P. A1 - Meija, J. A1 - Quan, C. A1 - Huang, T. A1 - Zhang, W. A1 - Ma, R. A1 - Zhang, S. A1 - Hao, Y. A1 - He, Y. A1 - Song, S. A1 - Wang, H. A1 - Su, F. A1 - Zhang, T. A1 - Li, H. A1 - Lam, W. A1 - Wong, W. A1 - Fung, W. A1 - Philipp, Rosemarie A1 - Dorgerloh, Ute A1 - Meyer, Klas A1 - Piechotta, Christian A1 - Riedel, Juliane A1 - Westphalen, Tanja A1 - Giannikopoulou, P. A1 - Alexopoulos, Ch. A1 - Kakoulides, E. A1 - Kitamaki, Y. A1 - Yamazaki, T. A1 - Shimizu, Y. A1 - Kuroe, M. A1 - Numata, M. A1 - Pérez-Castorena, A. A1 - Balderas-Escamilla, M. A1 - Garcia-Escalante, J. A1 - Krylov, A. A1 - Mikheeva, A. A1 - Beliakov, M. A1 - Palagina, M. A1 - Tkachenko, I. A1 - Spirin, S. A1 - Smirnov, V. A1 - Tang Lin, T. A1 - Pui Sze, C. A1 - Juan, W. A1 - Lingkai, W. A1 - Ting, L. A1 - Quinde, L. A1 - Yizhao, C. A1 - Lay Peng, S. A1 - Fernandes-Whaley, M. A1 - Prevoo-Franzsen, D. A1 - Quinn, L. A1 - Nhlapo, N. A1 - Mkhize, D. A1 - Marajh, D. A1 - Chamane, S. A1 - Ahn, S. A1 - Choi, K. A1 - Lee, S. A1 - Han, J. A1 - Baek, S. A1 - Kim, B. A1 - Marbumrung, S. A1 - Jongmesuk, P. A1 - Shearman, K. A1 - Boonyakong, C. A1 - Bilsel, M. A1 - Gündüz, S. A1 - Ün, I. A1 - Yilmaz, H. A1 - Bilsel, G. A1 - Gökçen, T. A1 - Clarkson, C. A1 - Warren, J. A1 - Achtar, E. T1 - Mass fraction assignment of Bisphenol-A high purity material N2 - The CCQM-K148.a comparison was coordinated by the BIPM on behalf of the CCQM Organic Analysis Working Group for NMIs and DIs which provide measurement services in organic analysis under the CIPM MRA. It was undertaken as a "Track A" comparison within the OAWG strategic plan. CCQM-K148.a demonstrates capabilities for assigning the mass fraction content of a solid organic compound having moderate molecular complexity, where the compound has a molar mass in the range (75 - 500) g/mol and is non-polar (pKow < −2), when present as the primary organic component in a neat organic solid and where the mass fraction content of the primary component in the material is in excess of 950 mg/g. Participants were required to report the mass fraction of Bisphenol A present in one supplied unit of the comparison material. Participants using a mass balance method for the assignment were also required to report their assignments of the impurity components present in the material. Methods used by the seventeen participating NMIs or DIs were predominantly based on either stand-alone mass balance (summation of impurities) or qNMR approaches, or the combination of data obtained using both methods. The results obtained using thermal methods based on freezing-point depression methods were also reported by a limited number of participants. There was excellent agreement between assignments obtained using all three approaches to assign the BPA content. The assignment of the values for the mass fraction content of BPA consistent with the KCRV was achieved by most of the comparison participants with an associated relative standard uncertainty in the assigned value in the range (0.1 - 0.5)%. KW - Bisphenol-A KW - Purity assessment KW - Interlaboratory key comparison KW - Metrology PY - 2021 DO - https://doi.org/10.1088/0026-1394/58/1A/08015 VL - 58 IS - 1A SP - 08015 PB - IOP Publishing AN - OPUS4-54188 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hellemans, S. A1 - Rocha, M. M. A1 - Wang, M. A1 - Romero Arias, J. A1 - Aanen, D. K. A1 - Bagnères, A.-G. A1 - Buček, A. A1 - Carrijo, T. F. A1 - Chouvenc, T. A1 - Cuezzo, C. A1 - Constantini, J. P. A1 - Constantino, R. A1 - Dedeine, F. A1 - Deligne, J. A1 - Eggleton, P. A1 - Evans, T. A. A1 - Hanus, R. A1 - Harrison, Mark C. A1 - Harry, M. A1 - Josens, G. A1 - Jouault, C. A1 - Kalleshwaraswamy, C. M. A1 - Kaymak, E. A1 - Korb, J. A1 - Lee, C.-Y. A1 - Legendre, F. A1 - Li, H.-F. A1 - Lo, N. A1 - Lu, T. A1 - Matsuura, K. A1 - Maekawa, K. A1 - McMahon, Dino Peter A1 - Mizumoto, N. A1 - Oliveira, D. E. A1 - Poulsen, M. A1 - Sillam-Dussès, D. A1 - Su, N.-Y. A1 - Tokuda, G. A1 - Vargo, E. L. A1 - Ware, J. L. A1 - Šobotník, J. A1 - Scheffrahn, R. H. A1 - Cancello, E. A1 - Roisin, Y. A1 - Engel, M. S. A1 - Bourguignon, T. T1 - Genomic data provide insights into the classification of extant termites N2 - The higher classification of termites requires substantial revision as the Neoisoptera, the most diverse termite lineage, comprise many paraphyletic and polyphyletic higher taxa. Here, we produce an updated termite classification using genomic-scale analyses. We reconstruct phylogenies under diverse substitution models with ultraconserved elements analyzed as concatenated matrices or within the multi-species coalescence framework. Our classification is further supported by analyses controlling for rogue loci and taxa, and topological tests. We show that the Neoisoptera are composed of seven family-level monophyletic lineages, including the Heterotermitidae Froggatt, Psammotermitidae Holmgren, and Termitogetonidae Holmgren, raised from subfamilial rank. The species-rich Termitidae are composed of 18 subfamily-level monophyletic lineages, including the new subfamilies Crepititermitinae, Cylindrotermitinae, Forficulitermitinae, Neocapritermitinae, Protohamitermitinae, and Promirotermitinae; and the revived Amitermitinae Kemner, Microcerotermitinae Holmgren, and Mirocapritermitinae Kemner. Building an updated taxonomic classification on the foundation of unambiguously supported monophyletic lineages makes it highly resilient to potential destabilization caused by the future availability of novel phylogenetic markers and methods. The taxonomic stability is further guaranteed by the modularity of the new termite classification, designed to accommodate as-yet undescribed species with uncertain affinities to the herein delimited monophyletic lineages in the form of new families or subfamilies. KW - Termite KW - Taxonomy KW - Evolution PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-608276 DO - https://doi.org/10.1038/s41467-024-51028-y VL - 15 IS - 1 SP - 1 EP - 17 PB - Springer Science and Business Media LLC AN - OPUS4-60827 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Josephs, R. A1 - Choteau, T. A1 - Daireaux, A. A1 - Stoppacher, N. A1 - Wielgosz, R. A1 - Davies, S. A1 - do Rego, E. A1 - Wollinger, W. A1 - Garrido, B. A1 - Fernandes, J. A1 - Lima, J. A1 - Oliveira, R. A1 - de Sena, R. A1 - Windust, A. A1 - Huang, T. A1 - Dai, X. A1 - Quan, C. A1 - He, H. A1 - Zhang, W. A1 - Wei, C. A1 - Li, N. A1 - Gao, D. A1 - Liu, Z. A1 - Lo, M. A1 - Wong, W. A1 - Pfeifer, Dietmar A1 - Koch, Matthias A1 - Dorgerloh, Ute A1 - Rothe, Robert A1 - Philipp, Rosemarie A1 - Hanari, N. A1 - Rezali, M. A1 - Arzate, C. A1 - Berenice, M. A1 - Caballero, V. A1 - Osuna, M. A1 - Krylov, A. A1 - Kharitonov, S. A1 - Lopushanskaya, E. A1 - Liu, Q. A1 - Lin, T. A1 - Fernandes-Whaley, M. A1 - Quinn, L. A1 - Nhlapo, N. A1 - Prevoo-Franzsen, D. A1 - Archer, M. A1 - Kim, B. A1 - Baek, S. A1 - Lee, S. A1 - Lee, J. A1 - Marbumrung, S. A1 - Kankaew, P. A1 - Chaorenpornpukdee, K. A1 - Chaipet, T. A1 - Shearman, K. A1 - Gören, A. A1 - Gündüz, S. A1 - Yilmaz, H. A1 - Un, I. A1 - Bilsel, G. A1 - Clarkson, C. A1 - Bedner, M. A1 - Camara, J. A1 - Lang, B. A1 - Lippa, K. A1 - Nelson, M. A1 - Toman, B. A1 - Yu, L. T1 - Mass fraction assignment of folic acid in a high purity material - CCQM-K55.d (Folic acid) Final Report N2 - The comparison required the assignment of the mass fraction of folic acid present as the main component in the comparison sample. Performance in the comparison is representative of a laboratory's measurement capability for the purity assignment of organic compounds of medium structural complexity [molecular weight range 300–500] and high polarity (pKOW < −2). Methods used by the eighteen participating NMIs or DIs were based on a mass balance (summation of impurities) or qNMR approach, or the combination of data obtained using both methods. The qNMR results tended to give slightly lower values for the content of folic acid, albeit with larger associated uncertainties, compared with the results obtained by mass balance procedures. Possible reasons for this divergence are discussed in the report, without reaching a definitive conclusion as to their origin. The comparison demonstrates that for a structurally complex polar organic compound containing a high water content and presenting a number of additional analytical challenges, the assignment of the mass fraction content property value of the main component can reasonably be achieved with an associated relative standard uncertainty in the assigned value of 0.5% KW - CCQM key comparison KW - Purity assessment KW - Folic acid PY - 2018 UR - https://www.bipm.org/utils/common/pdf/final_reports/QM/K55/CCQM-K55.d.pdf DO - https://doi.org/10.1088/0026-1394/55/1A/08013 VL - 55 IS - Technical Supplement, 2018 SP - 08013, 1 EP - 38 PB - Institute of Physics Publishing (IOP) ; Bureau International des Poids et Mesures AN - OPUS4-44999 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Westwood, S. A1 - Josephs, R. D. A1 - Choteau, T. A1 - Martos, G. A1 - Wielgosz, R. A1 - Sarzuri, Y. A. A1 - Mendoza, E. A1 - do Rego, E. C. P. A1 - Violante, F. G. M. A1 - da Silva Souza, W. A1 - de Carvalho, L. J. A1 - Fernandes, J. L. N. A1 - Bates, J. A1 - Rajotte, I. A1 - Melanson, J. E. A1 - Li, H. A1 - Guo, Z. A1 - Su, F. A1 - Wang, S. A1 - Huang, T. A1 - Lalerle, B. A1 - Gantois, F. A1 - Piechotta, Christian A1 - Philipp, Rosemarie A1 - Kaminski, Katja A1 - Klyk-Seitz, Urzsula-Anna A1 - Giannikopoulou, P. A1 - Skotidaki, E. A1 - Kakoulides, E. A1 - Pui-Kwan, C. A1 - Kuroe, M. A1 - Itoh, N. A1 - Calderón, M. A. A. A1 - Contreras, L. R. A1 - Osuna, M. A. A1 - Alrashed, M. A1 - Ting, L. A1 - Mei, G. E. A1 - Juan, W. A1 - Sze, C. P. A1 - Lin, T. T. A1 - Quinn, L. A1 - Swiegelaar, C. A1 - Fernandes-Whaley, M. A1 - Ahn, S. A1 - Chaiphet, T. A1 - Sudsiri, N. A1 - Bellazreg, W. A1 - Bilsel, M. A1 - Colombo, G. T1 - Key comparison CCQM-K78.b - non-polar analytes in organic solvent: methoxychlor and trifluralin in acetonitrile N2 - The CCQM-K78.b key comparison was coordinated by the Bureau International des Poids et Mesures (BIPM) on behalf of the CCQM Organic Analysis Working Group (OAWG) of the 'Comité Consultatif pour la Quantité de Matière' (CCQM), for National Measurement Institutes (NMIs) and Designated Institutes (DIs) providing measurement services in organic analysis under the 'Comité International des Poids et Mesures' (CIPM) Mutual Recognition Arrangement (MRA). This key comparison was conducted as a 'Track A' comparison within the OAWG's 10-year strategic plan. The goal of CCQM-K78.b was to underpin capabilities for the value assignment of calibration solutions containing low polarity/non-polar organic analytes in organic solvents. The selected model system consisted of a two-component pesticide solution in acetonitrile, comprising methoxychlor and trifluralin. Participants were tasked with assigning the mass fractions, in units of μg/g, of methoxychlor and trifluralin in acetonitrile solution. The mass fraction levels and analytical challenges of the selected analytes were representative of those encountered for calibration solutions of non-polar organic analytes. Participation in CCQM-K78.b allowed for the benchmarking of capabilities for assigning the mass fraction of non-polar organic compounds (pKow < -2) in solution, at mass fractions above 5 μg/g, in an organic solvent. Additionally, the comparison assessed the capabilities for the quantitative assignment of thermally labile compounds. Participants were provided by the BIPM with ampoules containing methoxychlor and trifluralin in acetonitrile. Each participant reported the mass fraction content of each analyte in μg/g. All participants ensured the metrological traceability of their results through the use of a Primary Reference Material (PRM), which was used to prepare a primary calibrator solution for each analyte using a gravimetric procedure. The twenty participating institutes primarily used analysis procedures based on GC-MS, -IDMS, -MS/MS, -ECD, and -FID, with some participants also using LC-UV for the value assignment. The analysis of methoxychlor and trifluralin in acetonitrile solution presented several challenges, including the thermal stability of the analytes under selected analytical techniques, control of solvent volatility, and considerable variation in some results using MS-based quantification methods. The mass fraction assignments for methoxychlor and trifluralin, consistent with the key comparison reference values (KCRVs), were achieved with associated relative standard uncertainties of (0.38 - 2.9) % for methoxychlor and (0.35 - 2.5) % for trifluralin. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database https://www.bipm.org/kcdb/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA). KW - Methoxychlor KW - Trifluralin KW - CCQM KW - Key comparison PY - 2025 DO - https://doi.org/10.1088/0026-1394/62/1A/08010 SN - 0026-1394 VL - 62 IS - 1A SP - 1 EP - 37 PB - IOP Publishing AN - OPUS4-64691 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, X.Q. A1 - Li, H.M. A1 - Jiao, H. A1 - Guo, Z.H. A1 - Zhang, Q.H. A1 - Kneeteman, L.E. A1 - Lewin, M. A1 - Pires do Rego, E.C. A1 - Leal, R.V. A1 - Violante, F.G.M. A1 - Riedel, Juliane A1 - Koch, Matthias T1 - CCQM Key Comparison track A CCQM-K168: Non-polar analytes in high carbohydrate food matrix: trans-zearalenone in maize powder N2 - Demonstrating competency and equivalence for the measurement capacity of contaminants and nutrients in primary foodstuffs is a priority of the OAWG 10-year strategy for Track A core comparisons. Such measurements have posed significant challenges for reference material producers and calibration service providers. This key comparison (KC), under the topic of “non- polar analyte in high carbohydrate food matrix: trans-Zearalenone (trans-ZEN) in maize powder” , was a sector of the model system selected to align with this class within the OAWG strategy. Evidence of successful participation in formal, relevant international comparisons is needed to demonstrate the Calibration and Measurement Capabilities (CMCs) of national metrology institutes (NMIs) and designated institutes (DIs). 17 NMIs and DIs participated in the Track A KC CCQM- 168 “non-polar analyte in high carbohydrate food matrix: trans-ZEN in maize powder” . Participants were requested to evaluate the mass fraction (μg/kg) of trans-ZEN in maize powder material. Methods like liquid-liquid extraction and SPE were applied in the pre-treatment, and HPLC-MS/MS and HPLC-FLD were used for detection by the participants. The mass fractions for trans-ZEN were in the range of (91.8 to 169) μg/kg with standard uncertainties of (1.5 to 24.7) μg/kg, and corresponding relative standard uncertainties from 1.5% to 14.6%. Two labs, INTI and BAM were excluded from the KCRV evaluation. INTI result was identified as an outlier and confirmed their method had insufficient specificity. For BAM the calibration approach they used does not meet the CIPM traceability requirements. The other 15 labs included in the calculation of the consensus KCRV all agreed within their standard uncertainties. Hierarchical Bayes was used as estimators in calculating KCRV and standard uncertainty. Successful participation in CCQM-K168 demonstrates the measurement capabilities in determining mass fraction of organic compounds, with molecular mass of 100 g/mol to 500 g/mol, having low polarity pKow < -2, in mass fraction range from 1 μg/kg to 1000 μg/kg in a high carbohydrate food matrix. KW - Metrology KW - Quality Assurance KW - Mycotoxin Analysis KW - Sustainable Food Safety PY - 2023 DO - https://doi.org/10.1088/0026-1394/60/1A/08021 VL - 60 IS - 1a SP - 08021 AN - OPUS4-59059 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pott, U. A1 - Crasselt, Claudia A1 - Fobbe, N. A1 - Haist, M. A1 - Heinemann, M. A1 - Hellmann, S. A1 - Ivanov, D. A1 - Jakob, C. A1 - Jansen, D. A1 - Lei, L. A1 - Li, R. A1 - Link, J. A1 - Lowke, D. A1 - Mechtcherine, V. A1 - Neubauer, J. A1 - Nicia, D. A1 - Plank, J. A1 - Reißig, S. A1 - Schäfer, T. A1 - Schilde, C. A1 - Schmidt, Wolfram A1 - Schröfl, C. A1 - Sowoidnich, T. A1 - Strybny, B. A1 - Ukrainczyk, N. A1 - Wolf, J. A1 - Xiao, P. A1 - Stephan, D. T1 - Characterization data of reference materials used for phase II of the priority program DFG SPP 2005 “Opus Fluidum Futurum –Rheology of reactive, multiscale, multiphase construction materials” N2 - A thorough characterization of base materials is the prereq- uisite for further research. In this paper, the characterization data of the reference materials (CEM I 42.5 R, limestone pow- der, calcined clay and a mixture of these three components) used in the second funding phase of the priority program 2005 of the German Research Foundation (DFG SPP 2005) are presented under the aspects of chemical and min- eralogical composition as well as physical and chemical properties. The data were collected based on tests performed by up to eleven research groups involved in this cooperative program. KW - Portland cement KW - Limestone powder KW - Calcined clay KW - Sustainable cement KW - DFG SPP 2005 PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-569913 DO - https://doi.org/10.1016/j.dib.2023.108902 VL - 47 SP - 1 EP - 19 PB - Elsevier AN - OPUS4-56991 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Atomate2: Modular workflows for materials science N2 - High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science. KW - Automation KW - Materials design KW - DFT workflows KW - Phonons KW - Thermal conductivity KW - Bonding analysis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-635759 DO - https://doi.org/10.1039/d5dd00019j SN - 2635-098X SP - 1 EP - 30 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-63575 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Ganose, Alex M. A1 - Sahasrabuddhe, Hrushikesh A1 - Asta, Mark A1 - Beck, Kevin A1 - Biswas, Tathagata A1 - Bonkowski, Alexander A1 - Bustamante, Joana A1 - Chen, Xin A1 - Chiang, Yuan A1 - Chrzan, Daryl C. A1 - Clary, Jacob A1 - Cohen, Orion A. A1 - Ertural, Christina A1 - Gallant, Max C. A1 - George, Janine A1 - Gerits, Sophie A1 - Goodall, Rhys E. A. A1 - Guha, Rishabh D. A1 - Hautier, Geoffroy A1 - Horton, Matthew A1 - Inizan, T. J. A1 - Kaplan, Aaron D. A1 - Kingsbury, Ryan S. A1 - Kuner, Matthew C. A1 - Li, Bryant A1 - Linn, Xavier A1 - McDermott, Matthew J. A1 - Mohanakrishnan, Rohith Srinivaas A1 - Naik, Aakash A. A1 - Neaton, Jeffrey B. A1 - Parmar, Shehan M. A1 - Persson, Kristin A. A1 - Petretto, Guido A1 - Purcell, Thomas A. R. A1 - Ricci, Francesco A1 - Rich, Benjamin A1 - Riebesell, Janosh A1 - Rignanese, Gian-Marco A1 - Rosen, Andrew S. A1 - Scheffler, Matthias A1 - Schmidt, Jonathan A1 - Shen, Jimmy-Xuan A1 - Sobolev, Andrei A1 - Sundararaman, Ravishankar A1 - Tezak, Cooper A1 - Trinquet, Victor A1 - Varley, Joel B. A1 - Vigil-Fowler, Derek A1 - Wang, Duo A1 - Waroquiers, David A1 - Wen, Mingjian A1 - Yang, Han A1 - Zheng, Hui A1 - Zheng, Jiongzhi A1 - Zhu, Zhuoying A1 - Jain, Anubhav T1 - Correction: Atomate2: Modular workflows for materials science N2 - Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al., Digital Discovery, 2025, 4, 1944–1973, https://doi.org/10.1039/D5DD00019J. PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-640297 DO - https://doi.org/10.1039/d5dd90036k SN - 2635-098X SP - 1 EP - 2 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-64029 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Deng, C. A1 - Yin, Huajie A1 - Li, R.-M. A1 - Huang, S.-C. A1 - Schartel, Bernhard A1 - Wang, Y.-Z. T1 - Modes of action of a mono-component intumescent flame retardant MAPP in polyethylene-octene elastomer N2 - A mono-component intumescent flame retardant named ethylenediamine-modified ammonium polyphosphate (MAPP) is used in polyethylene-octene elastomer (POE). Insight into the flame-retardant mechanisms of the MAPP is provided from a new perspective. The fire performance of POE/MAPP composites is investigated by oxygen index (OI) and vertical burning (UL-94) tests. POE Composite containing 35 wt% MAPP achieves a V-0 rating, and its OI is 29.3 vol%. The thermogravimetric Analysis (TGA) and Fourier transform infrared spectra (FTIR) confirm that the incorporation of ethylenediamine changes the thermal decomposition of APP, mainly resulting in the formation of char layer with a thermally stable structure. Cone calorimeter analysis revealed the flame-retardant modes of action of MAPP in POE under forced-flaming conditions. Quantitative analysis illustrates that both the residue due to charring and the fuel dilution/flame Inhibition resulting from the release of incombustible products/ phosphorus species decrease the total heat release (fire load) by 20e28%. The residue increases linearly with increasing MAPP content, whereas the reduction in effective heat of combustion levels off. Moreover, the flame-retardant effect resulting from the protective properties of the char is discovered to be the dominant mode of action (up to 85% reduction) with respect to the peak heat release rate, leading to the excellent flame retardancy of POE/MAPP. KW - Ammonium polyphosphate KW - Flame retardant KW - Carbonization KW - Elastomer PY - 2017 DO - https://doi.org/10.1016/j.polymdegradstab.2017.03.006 SN - 0141-3910 SN - 1873-2321 VL - 138 SP - 142 EP - 150 PB - Elsevier AN - OPUS4-39901 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Szymoniak, Paulina A1 - Qu, Xintong A1 - Abbasi, M. A1 - Pauw, Brian Richard A1 - Henning, S. A1 - Li, Z. A1 - Wang, D.-Y. A1 - Schick, C. A1 - Saalwächter, K. A1 - Schönhals, Andreas T1 - Spatial inhomogeneity, Interfaces and Complex Vitrification Kinetics in a Network Forming Nanocomposite N2 - A detailed calorimetric study on an epoxy-based nanocomposite system was performed employing bisphenol A diglycidyl ether (DGEBA) cured with diethylenetriamine (DETA) as the polymer matrix and taurine-modified MgAL layered double hydroxide (T-LDH) as nanofiller. The -NH2 group of taurine can react with DGEBA improving the interaction of the polymer with the filler. The combined X-ray scattering, and electron microscopy data showed that the nanocomposite has a partially exfoliated morphology. Calorimetric studies were performed with conventional DSC, temperature modulated DSC (TMDSC) and fast scanning calorimetry (FSC) in the temperature modulated approach (TMFSC) to investigate the vitrification and molecular mobility in dependence of the filler concentration. First, TMDSC and NMR were used to estimate the amount of the rigid amorphous fraction which consists of immobilized polymer segments at the nanoparticle surface. It was found to be 40 wt% for the highest filler concentration, indicating that the interface dominates the overall macroscopic properties and behavior of the material to a great extent. Second, the relaxation rates of the α-relaxation obtained by TMDSC and TMFSC were compared with the thermal and dielectric relaxation rates measured by static FSC. The investigation revealed that the system shows two distinct α-relaxation processes. Furthermore, also two separate vitrification mechanisms were found for a bulk network-former without geometrical confinement as also confirmed by NMR. This was discussed in terms of the intrinsic spatial heterogeneity on a molecular scale, which becomes more pronounced with increasing nanofiller content. KW - Polymer based Nanocomposites PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-523199 DO - https://doi.org/10.1039/d0sm01992e SN - 1744-6848 VL - 17 IS - 10 SP - 2775 EP - 2790 PB - Royal Society of Chemistry AN - OPUS4-52319 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Jiang, C. A1 - Xie, G. A1 - Wu, Dejian A1 - Yan, T. A1 - Chen, S. A1 - Zhao, P. A1 - Wu, Z. A1 - Li, W. T1 - Experimental investigation on an energy-efficient floor heating system with intelligent control: A case study in Chengdu, China N2 - The space heating system accounts for 20%~50% of building energy consumption, and may lead to energy waste due to unreasonable controls. In this study, an energy-efficient floor heating system with intelligent control was proposed to improve energy efficiency of the system. In order to validate the concept of the proposed intelligent control, an experimental system was designed and constructed in Chengdu, China. Temperature, control cycle and energy consumption were then studied under different control strategies. The result shows that a larger flow rate of supply water will result in a longer control cycle and a lower control frequency, i.e., the average control cycle at 7 L min−1 is 1.7 h during the test day, while it is 1.5 h at 5 L min−1. Moreover, adopting water with a higher temperature and flow rate could achieve a higher efficiency of the system. The energy consumptions in case 1 (5 L min−1, 50 °C), case 2 (5 L min−1, 55 °C), case 5 (7 L min−1, 55 °C) and case 6 (7 L min−1, 60 °C) are 4746 kJ, 3534 kJ, 3093 kJ and 3028 kJ, respectively. Based on the experimental data, the supply water temperature is suggested to set lower than 60 °C considering human comfort. KW - Floor heating KW - Intelligent control KW - Experimental KW - Energy consumption KW - Control strategy PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-550522 DO - https://doi.org/10.1016/j.csite.2021.101094 SN - 2214-157X VL - 26 SP - 1 EP - 14 PB - Elsevier Ltd. AN - OPUS4-55052 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Zhang, Kun A1 - Pan, L. A1 - Li, J. A1 - Lin, C. T1 - What is the mechanism of the fiber effect on the rheological behavior of cement paste with polycarboxylate superplasticizer? N2 - Compared with most common construction materials, fiber reinforced cementitious materials are well known to exhibit better physical, working and mechanical properties. In this study, three fibers were selected: polypropylene fiber (PPF) and polyvinyl alcohol fiber (PVAF), which represented synthetic fibers, and sisal fiber (SF), which represented natural fibers. Effects of these fibers on the flowability, rheological properties, and adsorption behavior of the cement paste with polycarboxylate superplasticizer (PCE) were investigated. Furthermore, the above experimental results were verified by measuring the contact angle of the fiber with water and PCE solution and the apparent morphology of the fiber. Results revealed that the addition of fibers significantly reduces the fluidity of the cement paste, while the yield stress and plastic viscosity of the cement paste increase with the addition of fibers. From the contact angle and scanning electron microscope, the surface of SF was relatively rough, and the contact angle of SF with water or PCE solution was the smallest. It can be concluded that the plant fiber has a significant influence on the fluidity and rheology of cement paste. KW - Cement paste KW - Polycarboxylate superplasticizer KW - Polypropylene fiber KW - Polyvinyl alcohol fiber KW - Sisal fiber KW - Rheological property KW - Fluidity KW - Adsorption PY - 2021 DO - https://doi.org/10.1016/j.conbuildmat.2021.122542 SN - 0950-0618 VL - 281 SP - 1 EP - 11 PB - Elsevier CY - Amsterdam AN - OPUS4-56893 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Nolze, Gert A1 - Han, M. A1 - Chen, C. A1 - Zhao, G. A1 - Li, L. A1 - Yo, B. A1 - Huang, X. A1 - Zhu, Y. T1 - Blind lattice-parameter determination of cubic and tetragonal phases with high accuracy using a single EBSD pattern N2 - The Bravais lattices and their lattice parameters are blindly determined using electron backscatter diffraction (EBSD) patterns of materials with cubic or tetragonal crystal structures. Since the geometric relationships in a single EBSD pattern are overdetermined, the relative errors of determining the lattice parameters as well as the axial ratios are confined to about 0.7 ± 0.4% and 0.07 ± 0.03%, respectively, for ideal simulated EBSD patterns. The accuracy of the crystal orientation determination reaches about 0.06 ± 0.03°. With careful manual band detection, the accuracy of determining lattice parameters from experimental patterns can be as good as from simulated patterns, although the results from simulated patterns are often better than expermental patterns, which are lower quality and contain uncertain systematic errors. The reasonably high accuracy is obtained primarily because the detection of the diffracting-plane traces and zone axes is relatively accurate. The results here demonstrate that the developed procedure based on the EBSD technique presents a reliable tool for crystallographic characterization of the Bravais lattices of unknown phases. KW - EBSD KW - Bravais lattice KW - Lattice parameters KW - Kikuchi pattern PY - 2018 DO - https://doi.org/10.1107/S2053273318010963 SN - 2053-2733 VL - 74 IS - 6 SP - 630 EP - 639 PB - International Union of Crystallography AN - OPUS4-46455 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - McNeil, Sue A1 - Adey, Bryan A1 - Anastasopoulos, Panagiotis Ch. A1 - Chu, James C. A1 - Derrible, Sybil A1 - Durango-Cohen, Pablo A1 - Francis, Royce A1 - Kruschwitz, Sabine A1 - Labi, Samuel A1 - Li, Joshua A1 - Manuel, Lance A1 - Cunha Marques, Rui A1 - Reilly, Allison A1 - Tesfamariam, Solomon A1 - Sanford, Kristen L. T1 - Journal of Infrastructure Systems: Thirty Years and an Opportunity to Refocus N2 - The editorial reflects on the 30-year journey of the Journal of Infrastructure Systems, highlighting its evolution, interdisciplinary mission, and contributions to the field of civil infrastructure. It traces the journal's history, including the introduction of new paper formats, awards, and its commitment to engaging early-career professionals. Looking forward, the journal emphasizes its focus on complex, system-level challenges, encouraging submissions that integrate engineering with data-driven, cross-disciplinary approaches, particularly in areas like smart infrastructure, climate resilience, and sustainability. The editorial concludes with gratitude to contributors and a call for continued collaboration to advance the understanding and management of infrastructure systems. KW - Maintenance KW - Infrastructure systen KW - Transportation KW - Repair KW - Climate resilience KW - Refurbishment PY - 2025 DO - https://doi.org/10.1061/JITSE4.ISENG-2690 VL - 31 IS - 1 SP - 1 EP - 2 PB - American Society of Civil Engineers (ASCE) AN - OPUS4-62773 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lüders, C. A1 - Kalinka, Gerhard A1 - Li, Wei A1 - Sinapius, M. A1 - Wille, T. T1 - Experimental and numerical multiscale approach to thermally cycled FRP N2 - Due to the different thermal expansion of the constituent materials, cyclic thermal loading of FRP induces alternating stresses in the material at two scales: at the micro scale (level of fibre–matrix-interaction) and at the macro scale (level of the multidirectional laminate). Especially the micro scale effect is not comprehensively investigated yet. Additionally, computational investigations mostly neglect this effect due to the homogenous modelling of the composite material. As this effect is assumed to significantly contribute to the fatigue of FRP at thermal loads, the present paper suggests an experimental and numerical multiscale approach including Experiments at the different involved material scales to separately observe the effects acting at these scales. The approach also includes numerical modelling for each scale to complement the knowledge gained from the Experiments and to create a basis for the consideration of the micro effect even in macroscopic fatigue models treating homogeneous modelled composites. The main focus of the contribution is to bring the overall Approach up for discussion, rather than to present the multiscale modelling details. KW - Fatigue KW - Thermal cycling KW - Fibre reinforced plastic KW - Cryogenic KW - Carbon Fibre KW - Epoxy Resin PY - 2020 DO - https://doi.org/10.1016/j.compstruct.2020.112303 SN - 0263-8223 VL - 244 SP - 112303 PB - Elsevier Ltd. CY - Niederlande AN - OPUS4-50844 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Sanayei, Mohammad Hassan A1 - Farhat, A. A1 - Luu, Li-Hua A1 - Werner, L. A1 - Rettinger, C. A1 - Philippe, P. A1 - Cuéllar, Pablo T1 - Micromechanical framework for a 3D solid cohesion model - Implemantation, validation and perspectives N2 - This article presents a solid cohesion model for the simulation of bonded granular assemblies in the frame of 3D discrete element approaches (DEM). A simple viscoplastic cohesion model for 2D geometries is extended to 3D conditions, while its yield criterion is generalized as a hyper-surface in the space of bond solicitations to include torsional moments. The model is then calibrated using experimental results of uniaxial traction at both the microscopic and macroscopic scales with an artificial granular cohesive soil. The paper finally presents some simulated results on the macromechanical sample traction application and briefly discusses the model's current limitations and promising prospects for subsequent works. T2 - VII International Conference on Particle-Based Methods PARTICLES 2021 CY - Hamburg, Germany DA - 04.10.2021 KW - Granular Cohesive Materials, KW - DEM KW - Micromechanical Tensile Failure KW - Macromechanical Sample Strength PY - 2021 AN - OPUS4-53726 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, Changchao A1 - Jin, Ling N. A1 - Bank, Michael S. A1 - Fan, Chunlan A1 - Gillings, Michael R. A1 - Zhao, Tingting A1 - Han, Yong A1 - Chen, Tian A1 - Gao, Meng A1 - Zhu, Dong A1 - Chen, Qinglin A1 - Zhu, Guibing A1 - Wang, Jie A1 - Wang, Lei A1 - Liu, Jian A1 - Yuan, Xianzheng A1 - Huang, Qishen A1 - Wang, Xiaofei A1 - Jahnke, Annika A1 - Brahney, Janice A1 - Allen, Steve A1 - Arp, Hans Peter H. A1 - Oberbeckmann, Sonja A1 - Bergmann, Melanie A1 - Pointing, Stephen B. A1 - Zhang, Daizhou A1 - Rillig, Matthias C. T1 - Potential planetary health impacts of the airborne plastisphere N2 - Microplastics are a ubiquitous yet long-overlooked component of airborne particulate matter. The surface of these plastic particles provides a unique niche for microorganisms, collectively known as the plastisphere. The plastisphere in aquatic and terrestrial ecosystems harbors microbial communities with distinct compositions, structures, and functional profiles, posing potential planetary health risks. The characteristics, fate, and impacts of the microbiome associated with airborne microplastics, however, remain largely unknown. In this review, we fill the knowledge gaps by exploring how airborne microplastics serve as key habitats for microorganisms and the potential planetary health implications. We show that microplastics are expected to carry and sustain microorganisms over long distances and timescales in air, potentially dispersing pathogens, antibiotic-resistance genes, and other bioactive agents across ecosystems. These interactions may perturb ecological processes and biological health on a planetary scale. Interdisciplinary research and innovative methodologies are urgently required to better understand and mitigate the airborne plastisphere risks. KW - Microplastics KW - Microbiome KW - Plastisphere PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-645551 DO - https://doi.org/10.1016/j.oneear.2025.101446 SN - 2590-3322 VL - 8 IS - 10 SP - 1 EP - 17 PB - Elsevier B.V. AN - OPUS4-64555 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vogel, F. A1 - Cheng, J. A1 - Liang, S. B. A1 - Ke, C. B. A1 - Cao, S. S. A1 - Zhang, X. P. A1 - Zizak, I. A1 - Manzoni, Anna Maria A1 - Yu, J. M. A1 - Wanderka, N. A1 - Li, W. T1 - Formation and evolution of hierarchical microstructures in a Ni-based superalloy investigated by in situ high-temperature synchrotron X-ray diffraction N2 - Hierarchical microstructures are created when additional γ particles form in γ’ precipitates and they are linked to improved strength and creep properties in high-temperature alloys. Here, we follow the formation and evolution of a hierarchical microstructure in Ni86.1Al8.5Ti5.4 by in situ synchrotron X-ray diffraction at 1023 K up to 48 h to derive the lattice parameters of the γ matrix, γ’ precipitates and γ particles and misfits between phases. Finite element method-based computer simulations of hierarchical microstructures allow obtaining each phase's lattice parameter, thereby aiding peak identification in the in situ X-ray diffraction data. The simulations further give insight into the heterogeneous strain distribution between γ’ precipitates and γ particles, which gives rise to an anisotropic diffusion potential that drives the directional growth of γ particles. We rationalize a schematic model for the growth of γ particles, based on the Gibbs-Thomson effect of capillary and strain-induced anisotropic diffusion potentials. Our results highlight the importance of elastic properties, elastic anisotropy, lattice parameters, and diffusion potentials in controlling the behavior and stability of hierarchical microstructures. KW - XRD KW - Superalloy KW - Finite element method KW - Transmission electron microscopy PY - 2022 DO - https://doi.org/10.1016/j.jallcom.2022.165845 SN - 0925-8388 VL - 919 SP - 1 EP - 17 PB - Elsevier CY - Lausanne AN - OPUS4-55394 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sun, C. A1 - Tian, X. A1 - Wang, L. A1 - Liu, Y. A1 - Wirth, Cynthia A1 - Günster, Jens A1 - Li, D. A1 - Jin, Z. T1 - Effect of particle size gradation on the performance of glass-ceramic 3D printing process N2 - Particle size gradation is regarded as an effective method for overcoming the contradicting requirements in three-dimensional printing (3DP). In present work, particle size gradation was optimized to obtain both acceptable flowability of the powder material and high-strength 3D-printed glass-ceramic products. The effect of gradation on the printing process, sintering process and performance of the 3D-printed glass-ceramic products was investigated comprehensively. The glass-ceramic powders with three size ranges were mixed in certain proportions and applied to print parts. The result showed parts printed with powder mixed by 60 wt% 45–100 µm and 40 wt% 0–25 µm particles had satisfactory density of 1.60 g/cm³ and bending strength of 13.8 MPa. The flowability decreased with an increasing proportion of fine particles. Part density was determined by the powder bulk density in the powder bed as well as the shrinkage during sintering while strength of part was found to be dependent on the sintering degree. KW - Flowability KW - Glass-ceramic KW - Particle size gradation KW - Three-dimensional printing KW - Mechanical properties PY - 2017 DO - https://doi.org/10.1016/j.ceramint.2016.09.197 SN - 0272-8842 VL - 43 IS - 1 SP - 578 EP - 584 PB - Elsevier AN - OPUS4-39783 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, M. A1 - Schlaich, C. A1 - Kulka, M. W. A1 - Donskyi, Ievgen A1 - Schwerdtle, T. A1 - Unger, Wolfgang A1 - Haag, R. T1 - Mussel-inspired coatings with tunable wettability, for enhanced antibacterial efficiency and reduced bacterial adhesion N2 - Over the last few decades, there has been a tremendous increase in research on antibacterial surface coatings as an alternative strategy against bacterial infections. Although there are several examples of effective strategies to prevent bacterial adhesion, the effect of the wetting properties on the coating was rarely considered as a crucial factor. Here we report an in-depth study on the effect of extreme wettability on the antibacterial efficiency of a silver nanoparticles (AgNPs)-based coating. By Controlling surface polymerization of mussel-inspired dendritic polyglycerol (MI-dPG) and post-functionalization, surfaces with wetting properties ranging from superhydrophilic to superhydrophobic were fabricated. Subsequently, AgNPs were embedded into the coatings by applying in situ reduction using the free catechols-moieties present in the MI-dPG coating. The resulting polymer coatings exhibited excellent antibacterial ability against planktonic Escherichia coli (E. coli) DH5a and Staphylococcus aureus (S. aureus) SH1000. The antibacterial efficiency of the coatings was analyzed by using inductively coupled plasma mass spectrometry (ICP-MS) and bacterial viability tests. Furthermore, the Antifouling properties of the coatings in relation to the antibacterial properties were evaluated. KW - Antibacterial surface coatings KW - Silver nanoparticles KW - XPS KW - Mussel-inspired dendritic polyglycerol (MI-dPG) PY - 2019 DO - https://doi.org/10.1039/c9tb00534j SN - 2050-750X SN - 2050-7518 VL - 7 IS - 21 SP - 3438 EP - 3445 PB - The Royal Society of Chemistry AN - OPUS4-48520 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Faghani, A. A1 - Gholami, M. F. A1 - Trunk, M. A1 - Müller, J. A1 - Pachfule, P. A1 - Vogl, S. A1 - Donskyi, Ievgen A1 - Li, M. A1 - Nickl, Philip A1 - Shao, J. A1 - Huang, M. R. S. A1 - Unger, Wolfgang A1 - Arenal, R. A1 - Koch, C. T. A1 - Paulus, B. A1 - Rabe, J. P. A1 - Thomas, A. A1 - Haag, R. A1 - Adeli, M. T1 - Metal-Assisted and Solvent-Mediated Synthesis of Two-Dimensional Triazine Structures on Gram Scale N2 - Covalent triazine frameworks are an emerging material class that have shown promising performance for a range of applications. In this work, we report on a metal-assisted and solvent-mediated reaction between calcium carbide and cyanuric chloride, as cheap and commercially available precursors, to synthesize two-dimensional triazine structures (2DTSs). The reaction between the solvent, dimethylformamide, and cyanuric chloride was promoted by calcium carbide and resulted in dimethylamino-s-triazine intermediates, which in turn undergo nucleophilic substitutions. This reaction was directed into two dimensions by calcium ions derived from calcium carbide and induced the formation of 2DTSs. The role of calcium ions to direct the two-dimensionality of the final structure was simulated using DFT and further proven by synthesizing molecular intermediates. The water content of the reaction medium was found to be a crucial factor that affected the structure of the products dramatically. While 2DTSs were obtained under anhydrous conditions, a mixture of graphitic material/2DTSs or only graphitic material (GM) was obtained in aqueous solutions. Due to the straightforward and gram-scale synthesis of 2DTSs, as well as their photothermal and photodynamic properties, they are promising materials for a wide range of future applications, including bacteria and virus incapacitation. KW - XPS KW - Triazine KW - 2D PY - 2020 DO - https://doi.org/10.1021/jacs.0c02399 VL - 142 IS - 30 SP - 12976 EP - 12986 PB - ACS American Chemical Society AN - OPUS4-51203 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tang, F. A1 - Li, D. A1 - Liu, X. A1 - Huang, H. A1 - Wu, C. A1 - Hilger, A. A1 - Markötter, Henning A1 - Wilde, F. A1 - Manke, I. A1 - Sun, F. A1 - Chen, L. T1 - Exploring optimal Li composite electrode anodes for lithium metal batteries through in situ X-ray computed tomography N2 - The uncontrolled Li dissolution/deposition dynamics and rapid Li pulverizations hinder the widespread deployment of Li metal batteries (LMB). Designing a Li composite electrode possessing a mechanically robust and lithiophilic three-dimensional (3D) framework represents a promising strategy to address these challenges. This study involves the preparation of three uniquely tailored Li-B-Mg composites using a combined metallurgical process of melting, casting, and rolling, along with the synergistic application of in situ X-ray computed tomography (CT) and post-mortem failure analysis to explore the most promising composite electrode candidate for LMBs. During the in-depth investigation, the optimal 70Li-B-Mg composite electrode stands out due to its robust skeleton fiber structure, uniform Li dissolution/deposition characteristics and high capacity of free-Li. Its promising prospects for enabling high-performance LMBs are showcased by the superior performance of the built Li||O2, Li||LiFePO4, Li||NCM622 and Li||NCM811 battery systems. This work offers a novel approach for exploring universally applicable and robust Li composite electrodes to realize high-performance LMBs using in situ CT analysis. KW - Li metal batteries KW - Li composite electrode KW - X-ray computed tomography KW - Li-B-Mg PY - 2024 DO - https://doi.org/10.1016/j.ensm.2024.103746 VL - 72 SP - 12 PB - Elsevier B.V. AN - OPUS4-61039 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Li, M. A1 - Schlaich, C. A1 - Zhang, J. A1 - Donskyi, Ievgen A1 - Schwibbert, Karin A1 - Schreiber, Frank A1 - Xia, Y. A1 - Radnik, Jörg A1 - Schwerdtle, T. A1 - Haag, R. T1 - Mussel-inspired multifunctional coating for bacterial infection prevention and osteogenic induction N2 - Bacterial infection and osteogenic integration are the two main problems that cause severe complications after surgeries. In this study, the antibacterial and osteogenic properties were simultaneously introduced in biomaterials, where copper nanoparticles (CuNPs) were generated by in situ reductions of Cu ions into a mussel-inspired hyperbranched polyglycerol (MI-hPG) coating via a simple dip-coating method. This hyperbranched polyglycerol with 10 % catechol groups’ modification presents excellent antifouling property, which could effectively reduce bacteria adhesion on the surface. In this work, polycaprolactone (PCL) electrospun fiber membrane was selected as the substrate, which is commonly used in biomedical implants in bone regeneration and cardiovascular stents because of its good biocompatibility and easy post-modification. The as-fabricated CuNPs-incorporated PCL membrane [PCL-(MI-hPG)-CuNPs] was confirmed with effective antibacterial performance via in vitro antibacterial tests against Staphylococcus aureus (S. aureus), Escherichia coli (E. coli), and multi-resistant E. coli. In addition, the in vitro results demonstrated that osteogenic property of PCL-(MI-hPG)-CuNPs was realized by upregulating the osteoblast-related gene expressions and protein activity. This study shows that antibacterial and osteogenic properties can be balanced in a surface coating by introducing CuNPs. KW - Mussel-inspired coating KW - CuNPs KW - Multi-resistant bacteria KW - Antibacterial KW - Antifouling KW - Osteogenesis PY - 2021 DO - https://doi.org/10.1016/j.jmst.2020.08.011 SN - 1005-0302 VL - 68 SP - 160 EP - 171 PB - Elsevier Ltd. AN - OPUS4-51519 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Paris, O. A1 - Li, C. A1 - Siegel, S. A1 - Weseloh, G. A1 - Emmerling, Franziska A1 - Riesemeier, Heinrich A1 - Erko, A. A1 - Fratzl, P. T1 - A new experimental station for simultaneous X-ray microbeam scanning for small- and wide-angle scattering and fluorescence at BESSY II N2 - A new instrument for simultaneous microbeam small- and wide-angle X-ray scattering and X-ray fluorescence (SAXS/WAXS/XRF) is presented. The instrument is installed at the microfocus beamline at BESSY II and provides a beam of 10 µm size with a flux of about 109 photons s-1. A SAXS resolution up to 500 Å d-spacing and a range of scattering vectors of almost three orders of magnitude are reached by using a large-area high-resolution CCD-based detector for simultaneous SAXS/WAXS. The instrument is particularly suited for scanning SAXS/WAXS/XRF experiments on hierarchically structured biological tissues. The necessary infrastructure, such as a cryo-stream facility and an on-site preparation laboratory for biological specimens, are available. KW - Scanning SAXS KW - Scanning WAXS KW - Microbeam KW - Synchrotron radiation PY - 2007 SN - 0021-8898 SN - 1600-5767 VL - 40 IS - Supplement SP - s466 EP - s470 PB - Blackwell CY - Oxford AN - OPUS4-15049 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kim, Y.S. A1 - Li, Y.-C. A1 - Pitts, W.M. A1 - Werrel, Martin A1 - Davis, R.D. T1 - Rapid growing clay coatings to reduce the fire threat of furniture N2 - Layer-by-layer (LbL) assembly coatings reduce the flammability of textiles and polyurethane foam but require extensive repetitive processing steps to produce the desired coating thickness and nanoparticle fire retardant content that translates into a fire retardant coating. Reported here is a new hybrid bi-layer (BL) approach to fabricate fire retardant coatings on polyurethane foam. Utilizing hydrogen bonding and electrostatic attraction along with the pH adjustment, a fast growing coating with significant fire retardant clay content was achieved. This hybrid BL coating exhibits significant fire performance improvement in both bench scale and real scale tests. Cone calorimetry bench scale tests show a 42% and 71% reduction in peak and average heat release rates, respectively. Real scale furniture mockups constructed using the hybrid LbL coating reduced the peak and average heat release rates by 53% and 63%, respectively. This is the first time that the fire safety in a real scale test has been reported for any LbL technology. This hybrid LbL coating is the fastest approach to develop an effective fire retardant coating for polyurethane foam. KW - Layer-by-layer assembly KW - Polyurethane foam KW - Sodium montmorillonite KW - Flame retardant KW - Real scale mockup PY - 2014 DO - https://doi.org/10.1021/am405259n SN - 1944-8244 SN - 0013-936X SN - 1944-8252 VL - 6 IS - 3 SP - 2146 EP - 2152 PB - ACS Publ. CY - Washington, DC, USA AN - OPUS4-31489 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Müller, Werner A1 - Jakob, Ines A1 - Li, C.S. A1 - Tatzky-Gerth, Renate T1 - Durability of polyolefin geosynthetic drains N2 - The German Federal Institute for Materials Research and Testing (BAM) has established a testing guideline to assess the suitability of geosynthetic or geocomposite drain (GCD) elements for final landfill cover systems. In an earlier paper the uniform procedure according to the BAM guideline for determining long-term water flow capacity was described, and the structural stability of drain cores under creep was investigated. The extrapolation of creep curves is permissible only when it can be shown, over the extrapolated period (at least 100 years), that oxidative aging does not invoke any relevant changes in the polyolefin material. This can be shown by measuring antioxidant depletion and mechanical degradation of the drain cores and filter/protection geotextiles in oven aging and water immersion tests. In this paper the results of such aging studies on three different GCD products are reported. Degradation of the tensile strength of HALS-stabilized polypropylene needle-punched nonwoven geotextiles (PP NWGTs) starts right from the beginning of the oven aging. This has to be taken into account for lifetime predictions based on residual tensile strength. The rate of oxidative degradation of NWGTs decreases significantly with increasing mass per area. Therefore the expected service life sets a limit on acceptable geotextile grammage. Antioxidant depletion in the drain cores, which are made of relatively thick PP strands or HDPE ribs, is about an order of magnitude slower than in filter and protection NWGTs, which are made of thin fibers. Service life values in excess of 100 years may be obtained for the products when the geotextiles and drain cores are properly stabilized and designed. KW - Geosynthetics KW - Geosynthetic drain elements KW - Long-term behavior KW - Oxidative degradation PY - 2009 DO - https://doi.org/10.1680/gein.2009.16.1.28 SN - 1072-6349 VL - 16 IS - 1 SP - 28 EP - 42 PB - Telford CY - London, UK AN - OPUS4-18999 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Duan, K. A1 - Zhu, L. A1 - Li, M. A1 - Xiao, L. A1 - Bevilacqua, N. A1 - Eifert, L. A1 - Manke, I. A1 - Markötter, Henning A1 - Zhang, R. A1 - Zeis, R. A1 - Sui, P. -C. T1 - Multiphase and Pore Scale Modeling on Catalyst Layer of High-Temperature Polymer Electrolyte Membrane Fuel Cell N2 - Phosphoric acid as the electrolyte in high-temperature polymer electrolyte membrane fuel cell plays an essential role in ist performance and lifetime. Maldistribution of phosphoric acid in the catalyst layer (CL) may result in performance degradation. In the present study, pore-scale simulations were carried out to investigate phosphoric acid’s multiphase flow in a cathode CL. A reconstructed CL model was built using focused ion beam-SEM images, where distributions of pore, carbon support, binder, and catalyst particles can be identified. The multi-relaxation time lattice Boltzmann method was employed to simulate phosphoric Acid invading and leaching from the membrane into the CL during the membrane electrode assembly fabrication process. The predicted redistribution of phosphoric acid indicates that phosphoric acid of low viscosity or low wettability is prone to leaching into the CL. The effective transport properties and the active electrochemical active surface area (ECSA) were computed using a pore-scale model. They were subsequently used in a macroscopic model to evaluate the cell performance. A parametric study shows that cell performance first increases with increasing phosphoric acid content due to the increase of ECSA. However, further increasing phosphoric acid content results in performance degradation due to mass transfer limitation caused by acid flooding. KW - Gas diffusion layers KW - Lattice Boltzmann simulation KW - Electrochemical impedance spectra KW - Phosphoric acid KW - HT-PEFC PY - 2021 DO - https://doi.org/10.1149/1945-7111/abff03 VL - 168 IS - 5 SP - 054521 PB - IOP Science AN - OPUS4-53836 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -