scholarly journals Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

2017 ◽  
Vol 121 (32) ◽  
pp. 6135-6149 ◽  
Author(s):  
Hang Xiao ◽  
Xiaoyang Shi ◽  
Feng Hao ◽  
Xiangbiao Liao ◽  
Yayun Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Force Field ◽  
Reactive Force ◽  
Reactive Force Field

Understanding the deformation mechanism and mechanical characteristics of cementitious mineral analogues from first principles and reactive force field molecular dynamics

2018 ◽  
Vol 20 (20) ◽  
pp. 13920-13933 ◽  
Author(s):  
Jinyang Jiang ◽  
Yiru Yan ◽  
Dongshuai Hou ◽  
Jiao Yu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Force Field ◽  
Deformation Mechanism ◽  
First Principles ◽  
Mechanical Characteristics ◽  
Reactive Force ◽  
Reactive Force Field

The deformation mechanism and mechanical properties of C–S–H crystals are studied by DFT and ReaxFF MD.

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.

Mechanical properties of amorphous LixSi alloys: a reactive force field study

2013 ◽  
Vol 21 (7) ◽  
pp. 074002 ◽  
Author(s):  
Feifei Fan ◽  
Shan Huang ◽  
Hui Yang ◽  
Muralikrishna Raju ◽  
Dibakar Datta ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Force Field ◽  
Field Study ◽  
Reactive Force ◽  
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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