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.

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

2020 ◽  
Vol 8 (32) ◽  
pp. 16385-16391
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Yunsheng Ma ◽  
Ryotaro Matsuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Structural Changes ◽  
Metal Organic Framework ◽  
Reactive Force ◽  
Grand Canonical Monte Carlo ◽  
Reactive Force Field ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Grand Canonical

The guest-induced structural changes in LMOF-201 were demonstrated by using reactive force field combined with Grand Canonical Monte Carlo and molecular dynamics simulations.

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
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