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.

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

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

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

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.

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