scholarly journals Multiscale Molecular Simulations at the Petascale (Parallelization of Reactive Force Field Model for Blue Gene/Q): ALCF-2 Early Science Program Technical Report

2013 ◽  
Author(s):  
A.W. Lange ◽  
G. Nelson ◽  
C. Knight ◽  
G.A. Voth
Keyword(s):  
Force Field ◽  
Field Model ◽  
Molecular Simulations ◽  
Science Program ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Technical Report ◽  
Blue Gene

Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model

2013 ◽  
Vol 114 (5) ◽  
pp. 054313 ◽  
Author(s):  
Xiao Yi Liu ◽  
Feng Chao Wang ◽  
Harold S. Park ◽  
Heng An Wu
Keyword(s):  
Force Field ◽  
Field Model ◽  
Reactive Force ◽  
Reactive Force Field

APT a next generation QM-based reactive force field model

2007 ◽  
Vol 105 (2-3) ◽  
pp. 301-324 ◽  
Author(s):  
A. K. Rappé ◽  
L. M. Bormann-Rochotte ◽  
D. C. Wiser ◽  
J. R. Hart ◽  
M. A. Pietsch ◽  
...  
Keyword(s):  
Force Field ◽  
Field Model ◽  
Reactive Force ◽  
Next Generation ◽  
Reactive Force Field

Machine Learning Potential: A Combination of Reactive Force Field and Message Passing Neural Networks

2021 ◽  
Author(s):  
Liyuan Xue ◽  
Feng Guo ◽  
Yushi Wen ◽  
Shiquan Feng ◽  
Xiaona Huang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Force Field ◽  
Material Properties ◽  
Message Passing ◽  
Field Model ◽  
Reactive Force ◽  
Computational Tool ◽  
Learning Potential ◽  
Reactive Force Field

The Reactive Force Field (ReaxFF) is a powerful computational tool for exploring material properties. In this work, we proposed an enhanced reactive force field model, which using Message Passing Neural...

Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite

2014 ◽  
Vol 16 (34) ◽  
pp. 18433-18441 ◽  
Author(s):  
Kaushik L. Joshi ◽  
George Psofogiannakis ◽  
Adri C. T. van Duin ◽  
Sumathy Raman
Keyword(s):  
Force Field ◽  
Water Clusters ◽  
Molecular Simulations ◽  
Field Method ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field ◽  
Zeolite P

Protonation of water inside H-ZSM-5 zeolite using the ReaxFF reactive force field method.

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>

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

scholarly journals eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

2016 ◽  
Vol 12 (8) ◽  
pp. 3463-3472 ◽  
Author(s):  
Md Mahbubul Islam ◽  
Grigory Kolesov ◽  
Toon Verstraelen ◽  
Efthimios Kaxiras ◽  
Adri C. T. van Duin
Keyword(s):  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field
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