reaxff 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...

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

Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field

2020 ◽  
Vol 124 (51) ◽  
pp. 28285-28297
Author(s):  
Nadire Nayir ◽  
Yuanxi Wang ◽  
Sharmin Shabnam ◽  
Danielle Reifsnyder Hickey ◽  
Leixin Miao ◽  
...  
Keyword(s):  
Force Field ◽  
Structural Engineering ◽  
Two Dimensional ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

scholarly journals ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

2020 ◽  
Vol 124 (37) ◽  
pp. 20488-20497
Author(s):  
Behzad Damirchi ◽  
Matthew Radue ◽  
Krishan Kanhaiya ◽  
Hendrik Heinz ◽  
Gregory M. Odegard ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Force Field ◽  
Field Study ◽  
Polymer Matrix ◽  
Composite System ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Carbon Nanotube Composite
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