| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:gasrelated [2019/01/16 01:10] – liu.jun | adf:gasrelated [2023/07/25 22:04] (当前版本) – [石油化工[目录]] liu.jun |
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| ====== 石化[目录]====== | [[adf:publishedpapers|上级目录]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-085|费托反应研究最新进展（Nature Comm.，2019）]] | ====== 石油化工[目录]====== |
| * [[http://www.fermitech.com.cn/adf-highlight-017|钢氢脆化的反应分子力场研究(2016)]] | - [[http://www.fermitech.com.cn/adf/adf_application/bandhighlight-201901|费托反应研究最新进展（Nature Comm.，2019）]] |
| * [[http://www.fermitech.com.cn/adf/highlight-021|费－托催化中的助催化剂(ACS Catal.，2016)]] | - [[http://www.fermitech.com.cn/adf-highlight-017|钢氢脆化的反应分子力场研究(2016)]] |
| * [[http://www.fermitech.com.cn/adf/highlight-024|COSMO-SAC-2013改进热力学性质预测(2014)]] | - [[http://www.fermitech.com.cn/adf/highlight-021|费－托催化中的助催化剂(ACS Catal.，2016)]] |
| * [[adf:Zeolite-catalyzedhydrolysis]] | - [[http://www.fermitech.com.cn/adf/highlight-024|COSMO-SAC-2013改进热力学性质预测(2014)]] |
| | - [[adf:Zeolite-catalyzedhydrolysis]] |
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| | ====2023==== |
| | - 结构特征和相互作用能影响下的沥青质聚集：量子力学和分子动力学方法的结合, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0927775723007446|10.1016/j.colsurfa.2023.131660]] |
| | - 利用ReaxFF-MD模拟研究石油焦CO2/H2O混合物气化及S/N去除机理, ACS Omega, 2023, DOI: [[https://doi.org/10.1021/acsomega.3c01446|10.1021/acsomega.3c01446]] |
| | - [[https://doi.org/10.1016/j.checat.2022.100503|质子化甲基环丙烷是一种在沸石中C4烯烃异构化时提供完全C13标记加扰的中间体(Chem catalysis 2023)]] |
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| | ====2022==== |
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| | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlighht202202|甲烷在MoO3（010）表面催化脱氢的密度泛函理论研究(Comput. Theor. Chem. 2022)]] |
| | - [[https://doi.org/10.1021/acs.jpca.1c08357|解释海冰环境中石油烃分配和归宿的方法(J. Phys. Chem. A 2022)]] |
| =====ReaxFF在相关领域的应用===== | =====ReaxFF在相关领域的应用===== |
| * [[http://link.springer.com/article/10.1007/s00214-015-1681-z|内部的分子动力学对n-12烷蒸发/冷凝的影响]] | - [[http://link.springer.com/article/10.1007/s00214-015-1681-z|内部的分子动力学对n-12烷蒸发/冷凝的影响]] |
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| * [[http://pubs.acs.org/doi/ipdf/10.1021/jp300221j|Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field]] | - [[http://pubs.acs.org/doi/ipdf/10.1021/jp300221j|Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field]] |
| * [[http://www.rsc.org/suppdata/cc/c0/c0cc01132k/c0cc01132k.pdf|ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.]] | - [[http://www.rsc.org/suppdata/cc/c0/c0cc01132k/c0cc01132k.pdf|ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal—Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.]] |
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| * [[http://pubs.acs.org/doi/ipdf/10.1021/jp105513g|Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)]] | - [[http://pubs.acs.org/doi/ipdf/10.1021/jp105513g|Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)]] |
| * [[http://www.sciencedirect.com/science/article/pii/S0920586113000710|Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study]] | - [[http://www.sciencedirect.com/science/article/pii/S0920586113000710|Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study]] |
| * [[http://pubs.acs.org/doi/ipdf/10.1021/jp9089003|Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition]] | - [[http://pubs.acs.org/doi/ipdf/10.1021/jp9089003|Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition]] |
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| * [[http://pubs.rsc.org/en/Content/ArticleLanding/2013/RA/c3ra22902e#!divAbstract|ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures]] | - [[http://pubs.rsc.org/en/Content/ArticleLanding/2013/RA/c3ra22902e#!divAbstract|ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures]] |
| * [[http://linkinghub.elsevier.com/retrieve/articleSelectSinglePerm?Redirect=http%3A%2F%2Fwww.sciencedirect.com%2Fscience%2Farticle%2Fpii%2FS0166128007007919%3Fvia%253Dihub&key=79329650e1a329531ac4eb0f3001288eeaa2102d|Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations]] | - [[http://linkinghub.elsevier.com/retrieve/articleSelectSinglePerm?Redirect=http%3A%2F%2Fwww.sciencedirect.com%2Fscience%2Farticle%2Fpii%2FS0166128007007919%3Fvia%253Dihub&key=79329650e1a329531ac4eb0f3001288eeaa2102d|Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations]] |
| * [[http://pubs.acs.org/doi/ipdf/10.1021/jp110435p|Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics]] | - [[http://pubs.acs.org/doi/ipdf/10.1021/jp110435p|Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics]] |
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