Molecular Simulation, Volume 47, Issue 4 (2021)

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Molecular Simulation, Volume 47, Issue 4 (2021)

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Articles

Article
Molecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers
Zhicheng Ye, Haiping Su, Cheng Lian, Jiajie Hu, Yazhuo Shang & Honglai Liu
Pages: 299-305
Published online: 11 Feb 2021
AbstractforMolecular understanding of the LCST phase behaviour of P(MEO2MA-b-OEGMA) block copolymers | Full Text | References | PDF (1,013 KB) | EPUB
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Article
PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions
Hamzeh Kraus, Julia Rybka, Alexandra Höltzel, Nicole Trebel, Ulrich Tallarek & Niels Hansen
Pages: 306-316
Published online: 08 Feb 2021
AbstractforPoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Rheological behaviour of shear thickening fluid of graphene oxide and SiO2 polyethylene glycol 400-based fluid with molecular dynamic simulation
Mehdi Zojaji, Amir Hydarinasab, Seyed Hasan Hashemabadi & Milad Mehranpour
Pages: 317-325
Published online: 13 Jan 2021
AbstractforRheological behaviour of shear thickening fluid of graphene oxide and SiO2 polyethylene glycol 400-based fluid with molecular dynamic simulation | Full Text | References | PDF (1.4 MB) | EPUB
  • 341 Views
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Article
A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries
Lianxue Wu, Hongyu Zhang & Jing Zhou
Pages: 326-333
Published online: 01 Feb 2021
AbstractforA simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Article
A ReaxFF molecular dynamics study on the hydropyrolysis process of Huadian oil shale kerogen
Zhijun Zhang, Liting Guo & Hanyu Zhang
Pages: 334-345
Published online: 13 Jan 2021
AbstractforA ReaxFF molecular dynamics study on the hydropyrolysis process of Huadian oil shale kerogen | Full Text | References | PDF (3.5 MB) | EPUB
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Article
Nanoscrolls made from boron nitride nanotubes with helical fissure
Shusheng Meng, Yuhu Zuo, Hongjin Fu, Weitao Lu, Shuqiong Xu, Yunfang Li & Hongyu Tian
Pages: 346-353
Published online: 08 Feb 2021
AbstractforNanoscrolls made from boron nitride nanotubes with helical fissure | Full Text | References | PDF (3 MB) | EPUB | Supplemental
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Article
Thermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study
S. H. Boroushak, S. Ajori & R. Ansari
Pages: 354-362
Published online: 13 Jan 2021
AbstractforThermal conductivity of perfect and defective carbon nanotubes functionalized with carbene: a molecular dynamics study | Full Text | References | PDF (2.8 MB) | EPUB
  • 223 Views
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Article
A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water
Qi Rao, Yidong Xia, Jiaoyan Li, Joshua McConnell, James Sutherland & Zhen Li
Pages: 363-375
Published online: 04 Feb 2021
AbstractforA modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water | Full Text | References | PDF (1.8 MB) | EPUB
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