Hybrid Combination of Quantum Mechanics with Quantum-Based Polarizable Reactive Force Field for Large Scale Full Solvent Simulations of Electrocatalysis

2020 ◽  
Author(s):  
Saber Naserifar ◽  
Soonho Kwon ◽  
Hai Xiao ◽  
William A. Goddard III
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Large Scale ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Hybrid Combination

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

2014 ◽  
Vol 109 ◽  
pp. 79-89 ◽  
Author(s):  
Fidel Castro-Marcano ◽  
Michael F. Russo ◽  
Adri C.T. van Duin ◽  
Jonathan P. Mathews
Keyword(s):  
Force Field ◽  
Large Scale ◽  
Molecular Model ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Reaxff Reactive Force Field

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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