scholarly journals A reactive force field simulation of liquid–liquid phase transitions in phosphorus

2004 ◽  
Vol 121 (16) ◽  
pp. 8147 ◽  
Author(s):  
P. Ballone ◽  
R. O. Jones
Keyword(s):  
Phase Transitions ◽  
Liquid Phase ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Simulation

Millimeter-Scale and Billion-Atom Reactive Force Field Simulation on Sunway Taihulight

2020 ◽  
Vol 31 (12) ◽  
pp. 2954-2967
Author(s):  
Ping Gao ◽  
Xiaohui Duan ◽  
Tingjian Zhang ◽  
Meng Zhang ◽  
Bertil Schmidt ◽  
...  
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Simulation ◽  
Sunway Taihulight

Twin Induced Sensitivity Enhancement of HMX versus Shock: A Molecular Reactive Force Field Simulation

2013 ◽  
Vol 117 (46) ◽  
pp. 24368-24374 ◽  
Author(s):  
Yushi Wen ◽  
Xianggui Xue ◽  
Xiaoqing Zhou ◽  
Feng Guo ◽  
Xinping Long ◽  
...  
Keyword(s):  
Force Field ◽  
Sensitivity Enhancement ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Field Simulation

Reactive force field simulation on polymerization and hydrolytic reactions in calcium aluminate silicate hydrate (C–A–S–H) gel: structure, dynamics and mechanical properties

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 448-461 ◽  
Author(s):  
Dongshuai Hou ◽  
Zongjin Li ◽  
Tiejun Zhao
Keyword(s):  
Mechanical Properties ◽  
Tensile Strength ◽  
Force Field ◽  
Chain Length ◽  
Calcium Aluminate ◽  
Reactive Force ◽  
Gel Structure ◽  
Reactive Force Field ◽  
Structure Dynamics ◽  
Field Simulation

Tensile strength and mean chain length evolution with Al/Ca ratio. Yellow-red chains represent the silicate species and purple-red chains are the aluminate species.

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

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