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molecular dynamics
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MOLECULAR DYNAMICS SIMULATIONS
10.1515/9780691223629-009
◽
2022
◽
pp. 44-45
Keyword(s):
Molecular Dynamics
◽
Molecular Dynamics Simulations
◽
Dynamics Simulations
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Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation
Combustion and Flame
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10.1016/j.combustflame.2021.111865
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2022
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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
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Study of dynamics and structure in sodium silicate glasses. Molecular dynamics simulation.
Journal of Non-Crystalline Solids
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10.1016/j.jnoncrysol.2022.121398
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2022
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Vol 581
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pp. 121398
Author(s):
L.T. San
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N.V. Yen
◽
N.T. Thao
◽
P.K. Hung
◽
Fumiya Noritake
Keyword(s):
Molecular Dynamics
◽
Molecular Dynamics Simulation
◽
Sodium Silicate
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Silicate Glasses
◽
Dynamics Simulation
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Catalytic graphitization in anthracite by reduced iron particles and investigating the mechanism of catalytic transformation via molecular dynamics
Carbon
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10.1016/j.carbon.2021.12.031
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2022
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Vol 188
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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
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Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes
Computational Materials Science
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10.1016/j.commatsci.2022.111193
◽
2022
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Vol 204
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pp. 111193
Author(s):
Naoya Uene
◽
Takuya Mabuchi
◽
Masaru Zaitsu
◽
Shigeo Yasuhara
◽
Takashi Tokumasu
Keyword(s):
Molecular Dynamics
◽
Chemical Vapor Deposition
◽
Molecular Dynamics Simulation
◽
Force Field
◽
Vapor Deposition
◽
Surface Reaction
◽
Chemical Vapor
◽
Dynamics Simulation
◽
Reactive Force
◽
Deposition Processes
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Molecular dynamics study on the adsorption and thermal properties of paraffin in graphene
International Journal of Heat and Mass Transfer
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10.1016/j.ijheatmasstransfer.2021.122436
◽
2022
◽
Vol 186
◽
pp. 122436
Author(s):
Shuying Wu
◽
Haidong Xie
◽
Wei Jiang
◽
Qiyan Chen
Keyword(s):
Molecular Dynamics
◽
Thermal Properties
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Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations
Intermetallics
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10.1016/j.intermet.2021.107444
◽
2022
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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
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High Entropy
◽
Dynamics Simulations
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Morphology of MoS2 nanosheets and its influence on water/oil interfacial tension: A molecular dynamics study
Fuel
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10.1016/j.fuel.2021.122938
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2022
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Vol 312
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pp. 122938
Author(s):
Yang Feng
◽
Jirui Hou
◽
Yulong Yang
◽
Shuting Wang
◽
Dongsen Wang
◽
...
Keyword(s):
Molecular Dynamics
◽
Interfacial Tension
◽
Mos2 Nanosheets
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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
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10.1016/j.fuel.2021.123056
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2022
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Vol 313
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pp. 123056
Author(s):
Oleg N. Kadkin
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Anastasiya N. Mikhailova
◽
Nail R. Khafizov
◽
Chengdong Yuan
◽
Mikhail A. Varfolomeev
Keyword(s):
Molecular Dynamics
◽
Molecular Mechanics
◽
Heavy Oil
◽
Structural Organization
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Structure of sodium silicate water glass—X-ray scattering experiments and force-field molecular dynamics simulations
Journal of Non-Crystalline Solids
◽
10.1016/j.jnoncrysol.2021.121370
◽
2022
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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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