| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版上一修订版两侧同时换到之后的修订记录 |
| adf:reaxffhighlight [2020/10/27 09:24] – [2020：] liu.jun | adf:reaxffhighlight [2021/06/30 10:32] – [2021：] liu.jun |
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| ======ReaxFF模块专区[目录]====== | ======ReaxFF模块专区[目录]====== |
| | * [[https://iopscience.iop.org/article/10.1088/1361-6463/abce2b/meta|SF6气体热解力场的建立(J. Phys. D: Appl. Phys. 2020)]] |
| * [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight201803|铂使用巨正则系综反应力场模拟铂电催化剂的氧化与失活（Small 2019, Angew. 2017）]] | * [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight201803|铂使用巨正则系综反应力场模拟铂电催化剂的氧化与失活（Small 2019, Angew. 2017）]] |
| * [[https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra04435c|分子染料高截留超薄杂化膜的设计（RSC Adv. 2019）]] | * [[https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra04435c|分子染料高截留超薄杂化膜的设计（RSC Adv. 2019）]] |
| |
| =====其他===== | =====其他===== |
| | ====2021：==== |
| | - International Journal of Hydrogen Energy:[[https://www.sciencedirect.com/science/article/abs/pii/S036031992102125X|超临界水中苯并噻吩气化制氢过程中硫迁移的分子动力学研究]] |
| | - ACS Omega:[[https://pubs.acs.org/doi/full/10.1021/acsomega.1c01824|Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field]] |
| | - FirePhysChem: [[https://www.sciencedirect.com/science/article/pii/S2667134421000171|5-硝基-2,4-二氢-3H-1,2,4-三唑-3-酮（NTO）在线光离子化质谱分析及理论模拟研究]] |
| | - <color red>Combustion and Flame</color>:[[adf:reaxffhighlight202101]] |
| ====2020：==== | ====2020：==== |
| | - Journal of Molecular Liquids:[[https://www.sciencedirect.com/science/article/pii/S0167732220370112|超临界水中吲哚气化制氢过程中氮迁移的分子动力学研究]] |
| - chemrxiv.org: [[https://chemrxiv.org/ndownloader/files/25179902|200°C下纳米蒙脱石与水和甲酸相互作用产生的界面反应性和形态：反应分子动力学模拟，红外光谱学和X射线散射测量]] | - chemrxiv.org: [[https://chemrxiv.org/ndownloader/files/25179902|200°C下纳米蒙脱石与水和甲酸相互作用产生的界面反应性和形态：反应分子动力学模拟，红外光谱学和X射线散射测量]] |
| - Eclética Química Journal:[[http://revista.iq.unesp.br/ojs/index.php/ecletica/article/viewFile/1121/1033|Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: A theoretical study of hyperfine inter-actions for CAs in MRI]] | - Eclética Química Journal:[[http://revista.iq.unesp.br/ojs/index.php/ecletica/article/viewFile/1121/1033|Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: A theoretical study of hyperfine inter-actions for CAs in MRI]] |
| - INTERNATIONAL JOURNAL OF ENERGY RESEARCH：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/er.4029|Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field]] | - INTERNATIONAL JOURNAL OF ENERGY RESEARCH：[[https://onlinelibrary.wiley.com/doi/abs/10.1002/er.4029|Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field]] |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03586e/unauth#!divAbstract|Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)]] | - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03586e/unauth#!divAbstract|Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)]] |
| - Combustion and Flame：[[https://www.sciencedirect.com/science/article/abs/pii/S001021801830395X|ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion]] | - <color red>Combustion and Flame</color>：[[https://www.sciencedirect.com/science/article/abs/pii/S001021801830395X|ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion]] |
| - <color red>Polymer</color>：[[https://www.sciencedirect.com/science/article/pii/S0032386118310279|Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments]] | - <color red>Polymer</color>：[[https://www.sciencedirect.com/science/article/pii/S0032386118310279|Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments]] |
| - Chemical Engineering Journal：[[https://www.sciencedirect.com/science/article/pii/S1385894717319630|Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6]] | - Chemical Engineering Journal：[[https://www.sciencedirect.com/science/article/pii/S1385894717319630|Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6]] |
| ====2013：==== | ====2013：==== |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/jp402139h|ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces]] | - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/jp402139h|ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces]] |
| - Combustion and Flame：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218012003690|Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations]] | - <color red>Combustion and Flame</color>：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218012003690|Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations]] |
| - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp51931g/unauth#!divAbstract|Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field]] | - Phys. Chem. Chem. Phys.: [[https://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp51931g/unauth#!divAbstract|Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field]] |
| - <color red>Langmuir</color>: [[https://pubs.acs.org/doi/abs/10.1021/la401746d|Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)]] | - <color red>Langmuir</color>: [[https://pubs.acs.org/doi/abs/10.1021/la401746d|Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)]] |
| |
| ====2012：==== | ====2012：==== |
| - Combustion and Flame：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218011003270|Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field]] | - <color red>Combustion and Flame</color>：[[https://www.sciencedirect.com/science/article/abs/pii/S0010218011003270|Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field]] |
| - J. Phys. Chem. C：[[https://pubs.acs.org/doi/abs/10.1021/jp3060729| | - J. Phys. Chem. C：[[https://pubs.acs.org/doi/abs/10.1021/jp3060729| |
| RETURN TO ISSUEPREVARTICLENEXT | RETURN TO ISSUEPREVARTICLENEXT |
| Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution]] | Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution]] |
| - The Journal of Physical Chemistry A: [[https://pubs.acs.org/doi/abs/10.1021/jp305258b|Simulating a Molecular Machine in Action]] | - The Journal of Physical Chemistry A: [[https://pubs.acs.org/doi/abs/10.1021/jp305258b|Simulating a Molecular Machine in Action]] |
