| 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:paperofreaxff [2023/11/06 10:56] – [2022：] liu.jun | adf:paperofreaxff [2024/04/28 19:09] (当前版本) – [精选案例] liu.jun |
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| <WRAP group> | <WRAP group> |
| <WRAP half column> | <WRAP half column> |
| | ====2024==== |
| | - [[https://www.fermitech.com.cn/news/reaxffhighlight20240429|ReaxFF新力场：全无机卤化物钙钛矿中卤化物混合的原子效应]] |
| | - 【华中科技大学】[[https://www.fermitech.com.cn/news/reaxffhighlight202401|矿物油热解过程中多环芳烃形成机理的ReaxFF分子动力学研究]], Fuel, 2024, 131175, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0016236124003211|10.1016/j.fuel.2024.131175]] |
| | - 【宁夏大学白红存教授课题组】基于化学键合环境分析的化学循环燃烧过程中有机芳烃氮转化机理及复杂反应网络, Fuel, Volume 364, 15 May 2024, 131088, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0016236124002345|10.1016/j.fuel.2024.131088]] |
| ====2023==== | ====2023==== |
| - 【燕山大学赵登教授课题组】同位素示踪法和原位DRIFTS分析混合气氛气化过程中H2O和O2与焦炭的相互作用, [[https://doi.org/10.1016/j.fuel.2022.127173|Fuel, 2023, 337, 127173]] | - 【燕山大学赵登教授课题组】[[https://www.fermitech.com.cn/news/reaxff202304/|利用分子动力学模拟研究微波辐射对焦炭气化机理的非热效应]], Renewable Energy,2023,202784-796 |
| | - 【燕山大学赵登教授课题组】[[https://www.fermitech.com.cn/news/reaxff202303/|利用反应力场模拟和同位素示踪法探究焦炭在混合气氛气化中H2O-Char与O2-Char的相互作用]], Fuel, 2023, 337, 127173]] |
| - 【中南大学肖劲-仲奇凡教授课题组】[[https://mp.weixin.qq.com/s/df7GchOCPdT_kVCdgKBNZw|锂离子电池用导电炭黑微观结构建模及基于ReaxFF与DFT的电化学反应机理研究]], Energy&Fuels, 2023 | - 【中南大学肖劲-仲奇凡教授课题组】[[https://mp.weixin.qq.com/s/df7GchOCPdT_kVCdgKBNZw|锂离子电池用导电炭黑微观结构建模及基于ReaxFF与DFT的电化学反应机理研究]], Energy&Fuels, 2023 |
| - 聚合物热解的粗粒分子动力学中尺度模拟参数研究, ACS Appl. Mater. Interfaces, 2023, [[https://pubs.acs.org/doi/abs/10.1021/acsami.3c04192|https://doi.org/10.1021/acsami.3c04192]] | - 聚合物热解的粗粒分子动力学中尺度模拟参数研究, ACS Appl. Mater. Interfaces, 2023, [[https://pubs.acs.org/doi/abs/10.1021/acsami.3c04192|https://doi.org/10.1021/acsami.3c04192]] |
| <WRAP half column> | <WRAP half column> |
| ====2021==== | ====2021==== |
| | - 【广西大学郑含博教授课题组】棕榈油作为天然酯绝缘油用于变压器过热热故障分析的微观机理研究, High Volt., 7 (4) (2021), pp. 812-824, DOI: [[https://ietresearch.onlinelibrary.wiley.com/doi/10.1049/hve2.12182|10.1049/hve2.12182]] |
| - [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight202105|碳纤维增强玻璃聚合物材料中的疲劳逆转(Carbon 2021)]] | - [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight202105|碳纤维增强玻璃聚合物材料中的疲劳逆转(Carbon 2021)]] |
| - [[https://www.sciencedirect.com/science/article/abs/pii/S0144861721013242|化学-酶功能化可持续纤维素膜：区域选择性对离子捕获和防污行为的影响(Carbohydrate Polymers 2021)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S0144861721013242|化学-酶功能化可持续纤维素膜：区域选择性对离子捕获和防污行为的影响(Carbohydrate Polymers 2021)]] |
| |
| =====其他案例===== | =====其他案例===== |
| | ====2024：==== |
| | - IEEE Transactions on Dielectrics and Electrical Insulation：Mechanism of O2 influence on the decomposition process of the eco-friendly gas insulating medium C4F7N/CO2, DOI： [[https://hal.science/hal-04396722/document|10.1109/TDEI.2024.3355352]] |
| | - J. Phys. Chem. C: BCl3和NH3原子层沉积氮化硼初始生长的反应力场分子动力学研究, DOI：[[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c06704|10.1021/acs.jpcc.3c06704]] |
| ====2023：==== | ====2023：==== |
| | - ACS Omega：【西安近代化学所】[[https://pubs.acs.org/doi/full/10.1021/acsomega.2c06188|ReaxFF反作用力场对Ni–Al合金–H2O反应的分子动力学模拟]] |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c03901|Exploring the Interaction of Water with Open Metal Sites in MIL-101(Cr) by 1H NMR Relaxometry and ReaxFF Molecular Dynamics Simulations]] | - J. Phys. Chem. C: [[https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c03901|Exploring the Interaction of Water with Open Metal Sites in MIL-101(Cr) by 1H NMR Relaxometry and ReaxFF Molecular Dynamics Simulations]] |
| - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c01057|电解质的选择对钛酸氢质子耦合电化学反应选择性的影响]] | - J. Phys. Chem. C: [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c01057|电解质的选择对钛酸氢质子耦合电化学反应选择性的影响]] |
