molecular dynamics
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Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

2022 ◽  
Vol 237 ◽  
pp. 111865
Author(s):  
Han Liu ◽  
Jinhu Liang ◽  
Ruining He ◽  
Xiaoxia Li ◽  
Mo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

Study of dynamics and structure in sodium silicate glasses. Molecular dynamics simulation.

2022 ◽  
Vol 581 ◽  
pp. 121398
Author(s):  
L.T. San ◽  
N.V. Yen ◽  
N.T. Thao ◽  
P.K. Hung ◽  
Fumiya Noritake
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sodium Silicate ◽  
Silicate Glasses ◽  
Dynamics Simulation

Catalytic graphitization in anthracite by reduced iron particles and investigating the mechanism of catalytic transformation via molecular dynamics

Carbon ◽  
2022 ◽  
Vol 188 ◽  
pp. 336-348
Author(s):  
Lei Tang ◽  
Qiuyun Mao ◽  
Zihan You ◽  
Zhen Yao ◽  
Xiangdong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Catalytic Transformation ◽  
Iron Particles ◽  
Catalytic Graphitization

Molecular dynamics study on the adsorption and thermal properties of paraffin in graphene

2022 ◽  
Vol 186 ◽  
pp. 122436
Author(s):  
Shuying Wu ◽  
Haidong Xie ◽  
Wei Jiang ◽  
Qiyan Chen
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties

Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations

2022 ◽  
Vol 142 ◽  
pp. 107444
Author(s):  
Zhi Hui Sun ◽  
Jie Zhang ◽  
Gao Xin Xin ◽  
Lu Xie ◽  
Li Chun Yang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Entropy Alloy ◽  
High Entropy ◽  
Dynamics Simulations

Morphology of MoS2 nanosheets and its influence on water/oil interfacial tension: A molecular dynamics study

Fuel ◽  
2022 ◽  
Vol 312 ◽  
pp. 122938
Author(s):  
Yang Feng ◽  
Jirui Hou ◽  
Yulong Yang ◽  
Shuting Wang ◽  
Dongsen Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Mos2 Nanosheets

A molecular mechanics and molecular dynamics study of the structural organization of Cu(II), Ni(II), Co(II), and Fe(II) stearates as potential catalysts for in situ upgrading of heavy oil

Fuel ◽  
2022 ◽  
Vol 313 ◽  
pp. 123056
Author(s):  
Oleg N. Kadkin ◽  
Anastasiya N. Mikhailova ◽  
Nail R. Khafizov ◽  
Chengdong Yuan ◽  
Mikhail A. Varfolomeev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Heavy Oil ◽  
Structural Organization

Structure of sodium silicate water glass—X-ray scattering experiments and force-field molecular dynamics simulations

2022 ◽  
Vol 579 ◽  
pp. 121370
Author(s):  
Fumiya Noritake ◽  
Tomoko Sato ◽  
Akane Yamamoto ◽  
Daisuke Wakabayashi ◽  
Satoru Urakawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Sodium Silicate ◽  
Water Glass ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Ray Scattering
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