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  <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>
    <enrichment key="opus.import.user">deepgreen</enrichment>
    <enrichment key="opus.import.file">attachment; filename=deposit.zip</enrichment>
    <enrichment key="opus.import.checksum">09225f1c94d54eba647f9a1e5419d9fd</enrichment>
    <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>
