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  <doc>
    <id>32888</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>16</issue>
    <volume>16</volume>
    <type>articler</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2024-02-19</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A Theoretical Study of NH2 Radical Reactions with Propane and Its Kinetic Implications in NH3-Propane Blends’ Oxidation</title>
    <abstract language="eng">The reaction of NH2 radicals with C3H8 is crucial for understanding the combustion behavior of NH3/C3H8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C3H8 by NH2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T &gt; 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH2 with C3H8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH2 + C3H8 reactions. The importance of NH2 + C3H8 reactions in predicting the combustion behavior of NH3/C3H8 blends was demonstrated by kinetic modeling.</abstract>
    <parentTitle language="eng">Energies</parentTitle>
    <identifier type="doi">10.3390/en16165943</identifier>
    <identifier type="issn">1996-1073</identifier>
    <enrichment key="BTU">an der BTU erstellt / created at BTU</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="Artikelnummer">5943</enrichment>
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    <enrichment key="Fprofil">1 Energiewende und Dekarbonisierung / Energy Transition and Decarbonisation</enrichment>
    <enrichment key="Fprofil">4 Künstliche Intelligenz und Sensorik / Artificial Intelligence and Sensor Technology</enrichment>
    <author>
      <firstName>Binod Raj</firstName>
      <lastName>Giri</lastName>
    </author>
    <submitter>
      <firstName>Yvonne</firstName>
      <lastName>Teetzen</lastName>
    </submitter>
    <author>
      <firstName>Krishna Prasad</firstName>
      <lastName>Shrestha</lastName>
    </author>
    <author>
      <firstName>Tam V.-T.</firstName>
      <lastName>Mai</lastName>
    </author>
    <author>
      <firstName>Sushant</firstName>
      <lastName>Giri</lastName>
    </author>
    <author>
      <firstName>Mohammad</firstName>
      <lastName>Adil</lastName>
    </author>
    <author>
      <firstName>R. Thirumaleswara</firstName>
      <lastName>Naik</lastName>
    </author>
    <author>
      <firstName>Fabian</firstName>
      <lastName>Mauß</lastName>
    </author>
    <author>
      <firstName>Lam Kim</firstName>
      <lastName>Huynh</lastName>
    </author>
    <collection role="institutes" number="3207">FG Thermodynamik / Thermische Verfahrenstechnik</collection>
  </doc>
  <doc>
    <id>32890</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>LA-UR-23-26969</issue>
    <volume/>
    <type>conferenceobject_noref</type>
    <publisherName/>
    <publisherPlace/>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2024-02-19</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Reaction Kinetics of NH2 Radicals with Dimethyl Ether (DME) and Diethyl Ether (DEE) and Their Implications in NH3-DME/DEE blend modeling</title>
    <abstract language="eng">The reactions of amino radicals (NH2) play a vital role in governing the combustion behaviour of various nitrogen-rich chemical systems such as ammonia, coal nitrogen gasification, and biomass. Ammonia has recently gained considerable attention in the combustion community. Since it is a carbon-free fuel, it can help combat global warming by decarbonizing the energy sectors. However, several reports in the literature highlight the importance of the NH3-dual fuel approach to boost the combustion properties of neat ammonia. For combustion modeling of NH3-dual fuel systems, accurate knowledge of the cross-reactions between the nitrogen and carbon family is very critical. Several earlier studies have shown the influence of NH2 radical reactions with the fuel (combustion promoter) in accurately predicting the low- temperature combustion behaviour of NH3-dual fuels (see Giri et al. and references cited therein). The reactions of NH2 radicals are not only important in the combustion environment but also, they are relevant to the chemistry of planetary atmospheres.&#13;
In this work, we investigated the hydrogen abstraction reactions of NH2 radials with dimethyl ether (DME) and diethyl ether (DEE) using a high-level quantum method combined with the statistical rate theory. We implemented the derived rate coefficients in our kinetic model to identify its effect in the combustion modeling of NH3-DME/DEE blends.</abstract>
    <parentTitle language="eng">Los Alamos National Laboratory (LANL)</parentTitle>
    <identifier type="url">https://www.osti.gov/biblio/1987392</identifier>
    <enrichment key="BTU">an der BTU erstellt / created at BTU</enrichment>
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    <enrichment key="Fprofil">1 Energiewende und Dekarbonisierung / Energy Transition and Decarbonisation</enrichment>
    <enrichment key="Fprofil">4 Künstliche Intelligenz und Sensorik / Artificial Intelligence and Sensor Technology</enrichment>
    <author>
      <firstName>Krishna Prasad</firstName>
      <lastName>Shrestha</lastName>
    </author>
    <submitter>
      <firstName>Yvonne</firstName>
      <lastName>Teetzen</lastName>
    </submitter>
    <author>
      <firstName>Tam V.-T.</firstName>
      <lastName>Mai</lastName>
    </author>
    <author>
      <firstName>Sushant</firstName>
      <lastName>Giri</lastName>
    </author>
    <author>
      <firstName>Binod Raj</firstName>
      <lastName>Giri</lastName>
    </author>
    <author>
      <firstName>Lam Kim</firstName>
      <lastName>Huynh</lastName>
    </author>
    <author>
      <firstName>Fabian</firstName>
      <lastName>Mauss</lastName>
    </author>
    <collection role="institutes" number="3207">FG Thermodynamik / Thermische Verfahrenstechnik</collection>
  </doc>
  <doc>
    <id>32892</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>3</pageFirst>
    <pageLast>14</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>55</volume>
    <type>articler</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2024-02-19</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A theoretical kinetic study of the reactions of NH2 radicals with methanol and ethanol and their implications in kinetic modeling</title>
    <abstract language="eng">Amino (NH2) radicals play a central role in the pyrolysis and oxidation of ammonia. Several reports in the literature highlight the importance of the reactions of NH2 radicals with fuel in NH3-dual-fuel combustion. Therefore, we investigated the reactions of NH2 radicals with methanol (CH3OH) and ethanol (C2H5OH) theoretically. We explored the various reaction pathways by exploiting CCSD(T)/cc-pV(T, Q)Z//M06-2X/aug-cc-pVTZ level of theory. The reaction proceeds via complex formation at the entrance and exit channels in an overall exothermic process. We used canonical transition state theory to obtain the high-pressure limiting rate coefficients for various channels over the temperature range of 300–2000 K. We discerned the role of various channels in the potential energy surface (PES) of NH2 + CH3OH/C2H5OH reactions. For both reactions, the hydrogen abstraction pathway at the OH-site of alcohols plays a minor role in the entire T-range investigated. By including the title reactions into an extensive kinetic model, we demonstrated that the reaction of NH2 radicals with alcohols plays a paramount role in accurately predicting the low-temperature oxidation kinetics of NH3-alcohols dual fuel systems (e.g., shortening the ignition delay time). On the contrary, these reactions have negligible importance for high-temperature oxidation kinetics of NH3-alcohol blends (e.g., not affecting the laminar flame speed). In addition, we calculated the rate coefficients for NH2 + CH4 = CH3 + NH3 reaction that are in excellent agreement with the experimental data.</abstract>
    <parentTitle language="eng">International Journal of Chemical Kinetics</parentTitle>
    <identifier type="doi">10.1002/kin.21609</identifier>
    <identifier type="issn">0538-8066</identifier>
    <enrichment key="BTU">an der BTU erstellt / created at BTU</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="Fprofil">1 Energiewende und Dekarbonisierung / Energy Transition and Decarbonisation</enrichment>
    <enrichment key="Fprofil">4 Künstliche Intelligenz und Sensorik / Artificial Intelligence and Sensor Technology</enrichment>
    <author>
      <firstName>Binod Raj</firstName>
      <lastName>Giri</lastName>
    </author>
    <submitter>
      <firstName>Yvonne</firstName>
      <lastName>Teetzen</lastName>
    </submitter>
    <author>
      <firstName>Krishna Prasad</firstName>
      <lastName>Shrestha</lastName>
    </author>
    <author>
      <firstName>Tam V.-T.</firstName>
      <lastName>Mai</lastName>
    </author>
    <author>
      <firstName>Fabian</firstName>
      <lastName>Mauß</lastName>
    </author>
    <author>
      <firstName>Lam Kim</firstName>
      <lastName>Huynh</lastName>
    </author>
    <collection role="institutes" number="3207">FG Thermodynamik / Thermische Verfahrenstechnik</collection>
  </doc>
  <doc>
    <id>30832</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>9</issue>
    <volume>16</volume>
    <type>articler</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>2023-04-27</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling</title>
    <abstract language="eng">Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the kinetic behaviors of hydrogen abstraction from 2-methyl tetrahydrofuran (2MTHF), one of the promising CEs, by hydroxyl radicals under combustion and atmospheric relevant conditions. The various reaction pathways were explored using the CCSD(T)/cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. The Rice–Ramsperger–Kassel–Marcus-based master equation (RRKM-ME) rate model, including treatments for hindered internal rotation and tunneling, was employed to describe time-dependent species profiles and pressure and temperature-dependent rate coefficients. Our kinetic model revealed that the H-abstraction proceeds via an addition-elimination mechanism forming reaction complexes at both the entrance and exit channels. Eight different reaction channels yielding five radical products were located. The reaction exhibited complex kinetics yielding a U-shaped Arrhenius behavior. An unusual occurrence of negative temperature dependence was observed at low temperatures, owing to the negative barrier height for the hydrogen abstraction reaction from the C-H bond at the vicinity of the O-atom. A shift in the reaction mechanism was observed with the dominance of the abstraction at Cα-H of 2MTHF ring (causing negative-T dependence) and at CH3 (positive-T dependence) at low and high temperatures, respectively. Interestingly, the pressure effect was observed at low temperatures, revealing the kinetic significance of the pre-reaction complex. Under atmospheric pressure, our theoretical rate coefficients showed excellent agreement with the available literature data. Our model nicely captured the negative temperature-dependent behaviors at low temperatures. Our predicted global rate coefficients can be expressed as k (T, 760 Torr) = 3.55 × 101 × T−4.72 × exp [−340.0 K/T] + 8.21 × 10−23 × T3.49 × exp [918.8 K/T] (cm3/molecule/s). Our work provides a detailed kinetic picture of the OH-initiated oxidation kinetics of 2MTHF. Hence, this information is useful for building a kinetic me chanism for methylated cyclic ethers.</abstract>
    <parentTitle language="eng">Energies</parentTitle>
    <identifier type="issn">1996-1073</identifier>
    <identifier type="doi">10.3390/en16093730</identifier>
    <enrichment key="opus.import.date">2023-05-05T09:57:06+00:00</enrichment>
    <enrichment key="opus.source">sword</enrichment>
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    <enrichment key="BTU">an der BTU erstellt / created at BTU</enrichment>
    <enrichment key="Artikelnummer">3730</enrichment>
    <enrichment key="Publikationsweg">Open Access</enrichment>
    <enrichment key="Fprofil">1 Energiewende und Dekarbonisierung / Energy Transition and Decarbonisation</enrichment>
    <enrichment key="Fprofil">4 Künstliche Intelligenz und Sensorik / Artificial Intelligence and Sensor Technology</enrichment>
    <author>
      <firstName>Tam V.-T.</firstName>
      <lastName>Mai</lastName>
    </author>
    <author>
      <firstName>Thanh Q.</firstName>
      <lastName>Bui</lastName>
    </author>
    <author>
      <firstName>Nguyen Thi Ai</firstName>
      <lastName>Nhung</lastName>
    </author>
    <author>
      <firstName>Phan Tu</firstName>
      <lastName>Quy</lastName>
    </author>
    <author>
      <firstName>Krishna Prasad</firstName>
      <lastName>Shrestha</lastName>
    </author>
    <author>
      <firstName>Fabian</firstName>
      <lastName>Mauß</lastName>
    </author>
    <author>
      <firstName>Binod Raj</firstName>
      <lastName>Giri</lastName>
    </author>
    <author>
      <firstName>Lam Kim</firstName>
      <lastName>Huynh</lastName>
    </author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ab initio</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>RRKM-ME calculations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>2-methyl tetrahydrofuran</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OH radicals</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>kinetic modeling</value>
    </subject>
    <collection role="institutes" number="3207">FG Thermodynamik / Thermische Verfahrenstechnik</collection>
    <collection role="Import" number="import">Import</collection>
  </doc>
</export-example>
