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在“Elsevier电子期刊”中，命中：80条，耗时：小于0.01 秒

1.ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite

作者：Ying-Ying Li^a ; Guang-Yue Li^a ; ^{gyli@ncst.edu.cn} ; Hang Zhang^b ; Jie-Ping Wang^a ; An-Qi Li^a ; Ying-Hua Liang^a ; ^{liangyh@ncst.edu.cn}

关键词：Lignite ; Nitrogen oxide ; Oxidation ; ReaxFF ; Molecular dynamics

刊名：Fuel

出版年：2017

2.Reaction characteristics and iron aluminides products analysis of planar interfacial Al/α-Fe₂O₃ nanolaminate

作者：Li-Zhu Lin^a ; Xin-Lu Cheng^a ; ^b ; ^{chengxl@scu.edu.cn} ; Bo Ma^a ; ^c

关键词：Nanothermite reaction ; Reaxff MD ; Activation energy ; Iron aluminides

刊名：Computational Materials Science

出版年：2017

3.Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study

作者：Raghavan Ranganathan^a ; Srujan Rokkam^b ; ^{srujan.rokkam@1-act.com} ; Tapan Desai^b ; ¹ ; Pawel Keblinski^a

关键词：Amorphous carbon ; Liquid quench ; Quench MD ; ReaxFF ; Structural characteristics ; Char

刊名：Carbon

出版年：2017

4.A ReaXFF carbon potential for radiation damage studies

作者：Roger Smith^a ; ^{r.smith@lboro.ac.uk} ; Kenny Jolley^a ; Chris Latham^b ; Malcolm Heggie^c ; Adri van Duin^d ; Diana van Duin^d ; Houzheng Wu^e

关键词：Graphite ; Semi-empirical potential ; Density-functional calculations ; Defects ; Cascades

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

5.Sputtering of octatetraene by 15 keV C₆₀ projectiles: Comparison of reactive interatomic potentials

作者：Michal Kanski ; Dawid Maciazek ; Mikolaj Golunski ; Zbigniew Postawa ; ^{zbigniew.postawa@uj.edu.pl}

关键词：Computer simulations ; Sputtering ; Cluster projectile ; Octatetraene ; Interatomic potentials

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2017

6.Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics

作者：Yingtian Yu^a ; Bu Wang^a ; Mengyi Wang^a ; Gaurav Sant^b ; ^c ; Mathieu Bauchy^a ; ^{bauchy@ucla.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Amorphous silica ; Molecular dynamics ; ReaxFF

刊名：Journal of Non-Crystalline Solids

出版年：2016

7.ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite

作者：Guang-Yue Li ; Feng Wang ; Jie-Ping Wang ; Ying-Ying Li ; An-Qi Li ; Ying-Hua Liang ; ^{yhliang@ncst.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Lignite ; Sulfur transformation ; Oxidation ; ReaxFF ; DFT

刊名：Fuel

出版年：2016

8.Molecular dynamics study on core-shell structure stability of aluminum encapsulated by nano-carbon materials

作者：Qingwen Yi^a ; ¹ ; Jingcheng Xu^a ; ¹ ; Yi Liu^c ; Dong Zhai^c ; Kai Zhou^b ; Deng Pan^b ; ^{dpan@usst.edu.cn}

刊名：Chemical Physics Letters

出版年：2017

9.Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO₂ interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

作者：Jialin Wen^a ; Tianbao Ma^a ; Weiwei Zhang^b ; George Psofogiannakis^b ; Adri C.T. van Duin^b ; Lei Chen^c ; Linmao Qian^c ; Yuanzhong Hu^a ; Xinchun Lu^a ; ^{xclu@tsinghua.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Tribochemical wear ; Si/SiO2 interface ; Aqueous environment ; MEMS ; Chemical mechanical polishing ; ReaxFF molecular dynamics simulation

刊名：Applied Surface Science

出版年：2016

10.Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

作者：Mo Zheng¹ ; Ze Wang¹ ; Xiaoxia Li ; ^{xxia@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author} ; Xianjie Qiao¹ ; Wenli Song¹ ; Li Guo ; ^{lguo@ipe.ac.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：ReaxFF MD ; Cellulose pyrolysis ; Reaction generation ; Product distribution ; Reaction pathway

刊名：Fuel

出版年：2016

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