Molecular Simulation, Volume 47, Issue 17 (2021)

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Molecular Simulation, Volume 47, Issue 17 (2021)

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Articles

Article
Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
V. Plechystyy, I. Shtablavyi, S. Winczewski, K. Rybacki, B. Tsizh, S. Mudry & J. Rybicki
Pages: 1381-1390
Published online: 14 Sep 2021
AbstractforEffect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study | Full Text | References | PDF (3.2 MB) | EPUB
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Article
Where is the hydrodynamic limit?
J. S. Hansen
Pages: 1391-1401
Published online: 11 Sep 2021
AbstractforWhere is the hydrodynamic limit? | Full Text | References | PDF (1.3 MB) | EPUB
  • 221 Views
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Article
Molecular simulation of the (GPx)-like antioxidant activity of ebselen derivatives through machine learning techniques
Luis Calle, Yovani Marrero-Ponce & José R. Mora
Pages: 1402-1410
Published online: 14 Sep 2021
AbstractforMolecular simulation of the (GPx)-like antioxidant activity of ebselen derivatives through machine learning techniques | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 182 Views
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Article
Structural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT functionals
Debashis Howlader, Md. Sayed Hossain, Unesco Chakma, Ajoy Kumer, Mohammad Jahidul Islam, Md. Tawhidul Islam, Tomal Hossain & Jahedul Islam
Pages: 1411-1422
Published online: 18 Sep 2021
AbstractforStructural geometry, electronic structure, thermo-electronic and optical properties of GaCuO2 and GaCu0.94Fe0.06O2: a first principle approach of three DFT functionals | Full Text | References | PDF (5.1 MB) | EPUB
  • 165 Views
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Article
Effects of poly-sulfide regenerant on the rejuvenated performance of SBS modified asphalt-binder
Xiaorui Zhang, Xinxing Zhou, Leilei Chen, Fei Lu & Fan Zhang
Pages: 1423-1432
Published online: 18 Sep 2021
AbstractforEffects of poly-sulfide regenerant on the rejuvenated performance of SBS modified asphalt-binder | Full Text | References | PDF (1.9 MB) | EPUB
  • 401 Views
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Article
Effect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy
Jianhua Li, Peng Wei, Liqun Liu, Hui Cao, Zihao Shao, Haiyan Li, Chunli Lei & Ruicheng Feng
Pages: 1433-1442
Published online: 14 Sep 2021
AbstractforEffect of water medium on material removal and sub-surface defect evolution in nano-cutting of single-crystal γ-TiAl alloy | Full Text | References | PDF (2.7 MB) | EPUB
  • 224 Views
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Article
Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation
Sebastián A. Andújar, Lucas J. Gutiérrez, Ricardo D. Enriz & Héctor A. Baldoni
Pages: 1443-1454
Published online: 21 Sep 2021
AbstractforStructure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 139 Views
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Article
Formation of the various types of daisy chains constructed by modified cyclodextrin depending on the bond angle of the modified part linked to α-cyclodextrin
Naohito Urakami, Haruna Shimomasu & Junya Matsumura
Pages: 1455-1464
Published online: 28 Sep 2021
AbstractforFormation of the various types of daisy chains constructed by modified cyclodextrin depending on the bond angle of the modified part linked to α-cyclodextrin | Full Text | References | PDF (2.8 MB) | EPUB
  • 116 Views
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Article
Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation
Jie Zhu, Dejian Shen, Wei Wu, Baosheng Jin & Shengxing Wu
Pages: 1465-1476
Published online: 28 Sep 2021
AbstractforHydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation | Full Text | References | PDF (2.6 MB) | EPUB
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