TY - JOUR A1 - Buge, Hans-Gerhard A1 - Becker, Roland A1 - Scharf, Holger T1 - 11. BAM-Ringversuch "Altlasten" PY - 2005 SN - 0942-5675 VL - 49 IS - 7-8 SP - TT 10 PB - Vereinigte Fachverl. CY - Mainz AN - OPUS4-10381 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Durmaz, V. A1 - Weber, M. A1 - Becker, Roland T1 - How to simulate affinities for host-guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers N2 - A novel approach for the simulation of host.guest systems by systematically scanning the host moleculefs orientations within the guest cavity is presented along with a thermodynamic strategy for determining preferential binding modes and corresponding optimal interaction energies between host and guest molecules. By way of example, the elution order of hexabromocyclododecane stereoisomers from high performance liquid chromatography separation on a permethylated β-cyclcodextrin stationary phase has been computed using classical molecular dynamics simulations with the explicit solvents water and acetonitrile. Comparison of estimated with experimental separation data reveals remarkable squared coefficients of correlation with R2=0.87 and a very high correlation RLOO2 . 0:72 using the leaveone-out cross-validation method and water as solvent. In particular, the approach presented shapes up as very robust in terms of the evaluated time range under consideration, reflecting well thermodynamic equilibria. These and further observations correlating with experimental results suggest the suitability of the underlying force fields and our multi-mode approach for the estimation of relative binding affinities for host–guest systems with unknown binding modes. KW - Molecular simulation KW - Molecular dynamics KW - Binding affinity KW - Elution order KW - Beta-cyclodextrin PY - 2012 DO - https://doi.org/10.1007/s00894-011-1239-5 SN - 1610-2940 SN - 0948-5023 VL - 18 IS - 6 SP - 2399 EP - 2408 PB - Springer CY - Berlin; Heidelberg AN - OPUS4-26112 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Becker, Roland A1 - Scholz, Philipp A1 - Jung, Christian A1 - Weidner, Steffen T1 - Thermo-Desorption Gas Chromatography-Mass Spectrometry for investigating the thermal degradation of polyurethanes N2 - Thermo-Desorption Gas Chromatography-Mass Spectrometry (TD-GC-MS) was used to investigate the thermal degradation of two different polyurethanes (PU). PU samples were heated at different heating rates and the desorbed products were collected in a cold injection system and thereafter submitted to GC-MS. Prospects and limitations of the detection and quantification of semi-volatile degradation products were investigated. A temperature dependent PU depolymerization was found at temperatures above 200 °C proved by an increasing release of 1,4-butanediol and methylene diphenyl diisocyanate (MDI) representing the main building blocks of both polymers. Their release was monitored quantitatively based on external calibration with authentic compounds. Size Exclusion Chromatography (SEC) of the residues obtained after thermodesorption confirmed the initial competitive degradation mechanism indicating an equilibrium of crosslinking and depolymerization as previously suggested. Matrix-Assisted Laser Desorption Ionization (MALDI) mass spectrometry of SEC fractions of thermally degraded PUs provided additional hints on degradation mechanism. KW - Thermo-desorption KW - Mass spectrometry KW - Polyurethanes KW - Thermal degradation PY - 2023 DO - https://doi.org/10.1039/D3AY00173C SN - 1759-9660 SP - 1 EP - 6 PB - Royal Society for Chemistry AN - OPUS4-57307 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Scharkoi, O. A1 - Esslinger, Susanne A1 - Becker, Roland A1 - Weber, M. A1 - Nehls, Irene T1 - Phase I oxidation of alpha- and gamma-hexabromocyclododecane by cytochrome P450 enzymes: simulation of the steroisomerism of hydroxylated metabolites T2 - DIOXIN 2011 CY - Brussels, Belgium DA - 2011-08-21 KW - Bromierte Falmmschutzmittel KW - Hexabromcyclododecan KW - Cytochrom KW - Metaboliten KW - HPLC KW - Simulation PY - 2011 UR - http://www.dioxin20xx.org/pdfs/2011/1810.pdf SN - 1026-4892 VL - 73 SP - 730 EP - 733 AN - OPUS4-27263 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland A1 - Dorgerloh, Ute A1 - Helmis, Mario A1 - Paulke, E. A1 - Mumme, J. A1 - Nehls, Irene T1 - Solid and liquid products of hydrothermal carbonizsation: Patterns of volatile organic compounds T2 - Third International Symposium on Green Chemistry for Environment, Health and Development CY - Skiathos, Greece DA - 2012-10-03 PY - 2012 AN - OPUS4-26632 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland A1 - Castro, E. A1 - Lopez, Cristina A1 - Guevara, Alicia A1 - Pabello Poegner, Guiomar A1 - Pérez, M. A1 - Mitani, Y. A1 - Buge, Hans-Gerhard T1 - International co-operation in the development and application of matrix reference materials. Case study: Polycycric aromatic hydrocarbons (PAH) and total petrol hydrocarbons (TPH) in soil T2 - BERM 9 - 9th International Symposium on Biological and Environmental Reference Materials CY - Berlin, Germany DA - 2003-06-15 PY - 2003 AN - OPUS4-4794 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland A1 - Koch, Matthias A1 - Lehnik-Habrink, Petra A1 - Buge, Hans-Gerhard T1 - The role of matrix reference materials in the process of method validation - A case study: PCBs in cable coverings T2 - BERM 9 - 9th International Symposium on Biological and Environmental Reference Materials CY - Berlin, Germany DA - 2003-06-15 PY - 2003 AN - OPUS4-4793 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland A1 - Lehnik-Habrink, Petra A1 - Wachholz, S. T1 - BAM-Referenzmaterialien für die Analytik von polychlorierten Biphenylen (PCB) in Altölen sowie polyzyklischen aromatischen Kohlenwasserstoffen (PAK) und Mineralölkohlenwasserstoffen (MKW) in Böden T2 - 11th International Colloquium Tribology, Industrial and Automotive Lubrication CY - Esslingen am Neckar, Germany DA - 1998-01-13 PY - 1998 AN - OPUS4-5682 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland T1 - Zinc-dithialkyldithiophosphates in engine oils - Determination of Conent, Composition and Degradation during Operation using Gas and Liquid Chromatography T2 - 11th International Colloquium Tribology, Industrial and Automotive Lubrication CY - Esslingen am Neckar, Germany DA - 1998-01-13 PY - 1998 AN - OPUS4-5683 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Becker, Roland A1 - Buge, Hans-Gerhard A1 - Nehls, Irene T1 - Proficiency testing of field laboratories - Experience from the soil sector T2 - Workshop on Laboratory Proficiency Testing (Umweltbundesamt) CY - Berlin, Germany DA - 2004-10-07 PY - 2004 AN - OPUS4-5465 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -