Molecular Simulation, Volume 46, Issue 15 (2020)

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Molecular Simulation, Volume 46, Issue 15 (2020)

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Articles

Article
A DFT study on the adsorption of SO2 on Alx-C2N (x = 1, 2) monolayer
Biao Yang, Zhiwei Li, Rujing Fan & Jianyi Ma
Pages: 1147-1154
Published online: 24 Aug 2020
AbstractforA DFT study on the adsorption of SO2 on Alx-C2N (x = 1, 2) monolayer | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Effects of constituting material and interfacial crack on mechanical response of nanoscale metallic bilayers – a quasi-continuum study
Cheng-Da Wu, Te-Hua Fang, Wen-Cheng Su & Yu-Cheng Fan
Pages: 1155-1163
Published online: 20 Aug 2020
AbstractforEffects of constituting material and interfacial crack on mechanical response of nanoscale metallic bilayers – a quasi-continuum study | Full Text | References | PDF (3.3 MB) | EPUB
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Article
A density functional theory evaluation on silicon doped boron nitride nanocones: ibuprofen drug sensing characterisation
Xia Zuo, Lijuan Geng, Hongzhu Gao, Bensheng Liu & Liang Wu
Pages: 1164-1171
Published online: 19 Aug 2020
AbstractforA density functional theory evaluation on silicon doped boron nitride nanocones: ibuprofen drug sensing characterisation | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Molecular dynamics simulations of performance degradation of cellulose nanofibers (CNFs) under hygrothermal environments
Linyang Dan, Zhengyong Huang, Jian Li, Qiang Wang, Gang Chen & JianFeng He
Pages: 1172-1180
Published online: 19 Aug 2020
AbstractforMolecular dynamics simulations of performance degradation of cellulose nanofibers (CNFs) under hygrothermal environments | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates
Jikai Zhou & Yuanzhi Liang
Pages: 1181-1190
Published online: 20 Aug 2020
AbstractforReactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates | Full Text | References | PDF (2.7 MB) | EPUB
  • 358 Views
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Article
A ReaxFF molecular dynamics study on the mechanism and the typical pyrolysis gases in the pyrolysis process of Longkou oil shale kerogen
Zhijun Zhang, Liting Guo & Hanyu Zhang
Pages: 1191-1199
Published online: 26 Aug 2020
AbstractforA ReaxFF molecular dynamics study on the mechanism and the typical pyrolysis gases in the pyrolysis process of Longkou oil shale kerogen | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Computational and molecular dynamics simulation approach to analyze the impactof XPD gene mutation on protein stability and function
Nagesh Kishan Panchal, Aishwarya Bhale, Vinod Kumar Verma & Syed Sultan Beevi
Pages: 1200-1219
Published online: 28 Aug 2020
AbstractforComputational and molecular dynamics simulation approach to analyze the impactof XPD gene mutation on protein stability and function | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride nanosheets: a reactive force field study
Jacob F. N. Dethan & Varghese Swamy
Pages: 1220-1229
Published online: 30 Aug 2020
AbstractforTensile properties of hydrogenated hybrid graphene–hexagonal boron nitride nanosheets: a reactive force field study | Full Text | References | PDF (4.1 MB) | EPUB
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