Molecular Simulation, Volume 48, Issue 10 (2022)

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Molecular Simulation, Volume 48, Issue 10 (2022)

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Frontiers of Multiscale Modeling and Simulation. Guest Editors: Daojian Cheng, Feng Huo and Nick Quirke

Articles

Introduction
Frontiers of multiscale modeling and simulation
Nick Quirke, Daojian Cheng & Feng Huo
Page: 827
Published online: 06 Jul 2022
CitationforFrontiers of multiscale modeling and simulation | Full Text | PDF (178.8 KB) | EPUB
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Note
My respect for Professor WANG
Jakob de Swaan Arons Professor Emeritus
Page: 828
Published online: 01 Jul 2022
CitationforMy respect for Professor WANG | Full Text | PDF (128.4 KB) | EPUB
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Article
Effects of hydroxylation on the acidic and basic strengths of anatase TiO2 surfaces
Wenjuan Xue, Zhenxin Yan, Qianqian Bao, Weiwei Zhang & Donghai Mei
Pages: 829-843
Published online: 14 Mar 2022
AbstractforEffects of hydroxylation on the acidic and basic strengths of anatase TiO2 surfaces | Full Text | References | PDF (5 MB) | EPUB
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Article
Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume
Feng Huo, Jian Ding, Jiahuan Tong & Hongyan He
Pages: 844-854
Published online: 04 Oct 2021
AbstractforIonic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Simulated synthesis of silica nanowires by lyotropic liquid crystal template method
Fenghe Wu, Tinglu Chen, Zhaohong Miao, Lizhi Zhang & Jian Zhou
Pages: 855-865
Published online: 21 Jul 2021
AbstractforSimulated synthesis of silica nanowires by lyotropic liquid crystal template method | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Multifunctional strain-controlled graphdiyne membrane for gas separation: a theoretical study
Xin Zheng, Bei Liu & Guangjin Chen
Pages: 866-871
Published online: 19 May 2021
AbstractforMultifunctional strain-controlled graphdiyne membrane for gas separation: a theoretical study | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations
Yawei Liu, Jiachen Wei, Daan Frenkel & Asaph Widmer-Cooper
Pages: 872-881
Published online: 07 Jul 2021
AbstractforModelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Adsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge
Pengfei Xu, Farzin Rahmani & Yee C. Chiew
Pages: 882-890
Published online: 30 Dec 2021
AbstractforAdsorption and diffusion of methane and light gases in 3D nano-porous graphene sponge | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Structures and structural evolution of MN (M = Pt, Ag, Au, N=2-20) from combined revised particle swarm optimization and density function theory
Zhuoran Deng, Yingcheng Zhou, Liqiang Zhao & Daojian Cheng
Pages: 891-901
Published online: 14 Sep 2021
AbstractforStructures and structural evolution of MN (M = Pt, Ag, Au, N=2-20) from combined revised particle swarm optimization and density function theory | Full Text | References | PDF (3 MB) | EPUB
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Article
Interfacial thermal resistance in polymer composites: a molecular dynamic perspective
Lijian Song, Youchen Zhang, Jin Zhan, Ying An, Weimin Yang, Jing Tan & Lisheng Cheng
Pages: 902-925
Published online: 04 May 2022
AbstractforInterfacial thermal resistance in polymer composites: a molecular dynamic perspective | Full Text | References | PDF (7.8 MB) | EPUB
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Article
Counterion distribution around a polyelectrolyte confined in a metal–organic framework
Liangxu Xie, Kwong-Yu Chan & Vanessa Chi-Ying Li
Pages: 926-934
Published online: 02 May 2022
AbstractforCounterion distribution around a polyelectrolyte confined in a metal–organic framework | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Exploring dielectric spectra of polymer through molecular dynamics simulations
Xue-Dan Yang, Wei Chen, Ying Ren & Liang-Yin Chu
Pages: 935-943
Published online: 03 Jun 2022
AbstractforExploring dielectric spectra of polymer through molecular dynamics simulations | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Fractional calculus & machine learning methods based rubber stress-strain relationship prediction
Dazi Li, Jianxun Liu, Zhiyu Zhang, Mingjie Yan, Yining Dong & Jun Liu
Pages: 944-954
Published online: 21 Jun 2022
AbstractforFractional calculus & machine learning methods based rubber stress-strain relationship prediction | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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