reactive force field
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scholarly journals Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions

2022 ◽  
Author(s):  
Nabankur Dasgupta ◽  
Chen Chen ◽  
Adri C. T. van Duin
Keyword(s):  
Aqueous Solutions ◽  
Force Field ◽  
Chemical Dynamics ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Metal Carbonates ◽  
Metal Carbonate ◽  
Reaxff Reactive Force Field

A new ReaxFF reactive force field has been developed for metal carbonate systems including Na+, Ca2+, and Mg2+ cations and the CO32- anion. This force field is fully transferable with...

Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field

2021 ◽  
pp. 152300
Author(s):  
Yun Huang ◽  
Chaowei Hu ◽  
Zigen Xiao ◽  
Ning Gao ◽  
Qingtian Wang ◽  
...  
Keyword(s):  
Force Field ◽  
Supercritical Water ◽  
Water Environment ◽  
Reactive Force ◽  
Iron Corrosion ◽  
Reactive Force Field ◽  
Insight Into

Introductory Roadmap to Current Reactive Force-Field Methodologies

2021 ◽  
pp. 1-29
Author(s):  
Caitlin G. Bresnahan ◽  
Glen R. Jenness ◽  
Revati Kumar ◽  
Manoj K. Shukla
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field

Reactive Force-Field Molecular Dynamics Study of the Effect of Gaseous Species on SiliconGermanium Alloy Growth by PECVD Techniques

2021 ◽  
Author(s):  
Naoya Uene ◽  
Takuya Mabuchi ◽  
Masaru Zaitsu ◽  
Shigeo Yasuhara ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Gaseous Species

scholarly journals Development of a reactive force field for CaCl2·nH2O, and the application to thermochemical energy storage

2021 ◽  
Vol 197 ◽  
pp. 110595
Author(s):  
Koen Heijmans ◽  
Sophie Nab ◽  
Bern Klein Holkenborg ◽  
Amar Deep Pathak ◽  
Silvia Gaastra-Nedea ◽  
...  
Keyword(s):  
Energy Storage ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field

Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

2021 ◽  
Vol 125 (35) ◽  
pp. 19455-19466
Author(s):  
Kamyar Akbari Roshan ◽  
Mahdi Khajeh Talkhoncheh ◽  
Jonathan E. Mueller ◽  
William A. Goddard ◽  
Adri C. T. van Duin
Keyword(s):  
Force Field ◽  
Cluster Formation ◽  
Copper Cluster ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

scholarly journals Effects of water on pyridine pyrolysis: a reactive force field molecular dynamics study

Energy ◽  
2021 ◽  
pp. 121798
Author(s):  
Zhongze Bai ◽  
Xi Zhuo Jiang ◽  
Kai H. Luo
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field
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