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    <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>
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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>36334</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>403</pageFirst>
    <pageLast>416</pageLast>
    <pageNumber>14</pageNumber>
    <edition/>
    <issue>7</issue>
    <volume>57</volume>
    <type>articler</type>
    <publisherName>Wiley</publisherName>
    <publisherPlace>New York</publisherPlace>
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    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>2025-05-26</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Reaction kinetics of NH₂ with H₂CO and CH₃CHO : modeling implications for NH₃‐dual fuel blends</title>
    <abstract language="eng">Carbon‐free fuels like ammonia (NH₃) and hydrogen (H₂) offer significant potential in combating global warming by reducing greenhouse gas emissions and moving toward zero carbon emissions. Over the past few years, our research has focused on understanding the combustion behavior of carbon‐neutral and carbon‐free fuels. In particular, we have explored the combustion characteristics of NH₃ when blended with various hydrocarbons and oxygenates. Our investigation revealed that carbon‐nitrogen cross‐chemistry plays a crucial role in shaping the combustion properties of NH3‐hydrocarbon/oxygenate blends. Specifically, the chemistry of amino (NH₂) radicals is vital in influencing the low‐temperature reactivity of these blends. Understanding the interactions between carbon and nitrogen is essential for optimizing combustion processes and improving the emissions profile of NH₃‐based fuels. Recognizing the significance of this cross‐chemistry, we investigated the reaction kinetics of NH₂ radicals with formaldehyde (H₂CO) and acetaldehyde (CH₃CHO) using high‐level ab initio and transition state theory calculations. We computed the potential energy profiles of these reactions at the CCSD(T)/CBS//M06‐2X/aug‐cc‐pVTZ level of theory to analyze the reactivity of NH2 radicals at various C─H bond sites. The newly derived rate constants have proven to be highly sensitive for modeling the low‐temperature oxidation of NH₃‐dual fuel blends, significantly enhancing the predictive accuracy of our previously published kinetic models. This work offers valuable insights into the role of NH₂ radicals, thereby advancing the development of NH₃‐dual fuel systems.</abstract>
    <parentTitle language="eng">International journal of chemical kinetics</parentTitle>
    <identifier type="issn">0538-8066</identifier>
    <identifier type="issn">1097-4601</identifier>
    <identifier type="doi">10.1002/kin.21781</identifier>
    <enrichment key="opus.import.date">2025-07-29T11:44:42+00:00</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <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>V. Mahendra</firstName>
      <lastName>Reddy</lastName>
    </author>
    <author>
      <firstName>Milán</firstName>
      <lastName>Szőri</lastName>
    </author>
    <author>
      <firstName>Rakhi</firstName>
      <lastName>Verma</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>
    <collection role="institutes" number="3207">FG Thermodynamik / Thermische Verfahrenstechnik</collection>
  </doc>
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