Soft Materials, Volume 18, Issue 2-3 (2020)

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Soft Materials, Volume 18, Issue 2-3 (2020)

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Fundamentals and Application of Modern Multiscale Modeling

Editorial

Editorial
Editorial: tailor-made approaches on use of multiscale modeling for research on soft materials – capabilities, restrictions and future possibilities
Paula Carbone, Roland Faller, Hu-Jun Qian & Dirk Reith
Pages: 111-112
Published online: 08 Apr 2020
AbstractforEditorial: tailor-made approaches on use of multiscale modeling for research on soft materials – capabilities, restrictions and future possibilities | Full Text | PDF (224.7 KB) | EPUB
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Research Article

Article
Aggregation and pressure effects of asphaltene and resin molecules at oil–water interfaces: a coarse-grained molecular dynamics and free energy study
Joshua D. Deetz & Roland Faller
Pages: 113-127
Published online: 13 Nov 2019
AbstractforAggregation and pressure effects of asphaltene and resin molecules at oil–water interfaces: a coarse-grained molecular dynamics and free energy study | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Effect of the shear field on the conductive percolated network formation in a nanoparticle filled polymer nanocomposites
Tiantian Li, Wenfeng Zhang, Huan Zhang, Yangyang Gao, Xiuying Zhao & Liqun Zhang
Pages: 128-139
Published online: 13 Dec 2019
AbstractforEffect of the shear field on the conductive percolated network formation in a nanoparticle filled polymer nanocomposites | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 93 Views
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Article
Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations
M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh & P. Carbone
Pages: 140-149
Published online: 11 Dec 2019
AbstractforCalculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations | Full Text | References | PDF (1.2 MB) | EPUB
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Article
Coarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution
Pranav Madhikar, Jan Åström, Jan Westerholm, Björn Baumeier & Mikko Karttunen
Pages: 150-162
Published online: 05 Jan 2020
AbstractforCoarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution | Full Text | References | PDF (1.6 MB) | EPUB
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Review Article

Review Article
Investigating blend morphology of P3HT:PCBM bulk heterojunction solar cells by classical atomistic simulations – Progress and prospects
Joydeep Munshi & Ganesh Balasubramanian
Pages: 163-176
Published online: 10 Jan 2020
AbstractforInvestigating blend morphology of P3HT:PCBM bulk heterojunction solar cells by classical atomistic simulations – Progress and prospects | Full Text | References | PDF (1.6 MB) | EPUB
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Research Article

Article
Molecular Dynamics Simulation on the Scaling Relation of Single Polymer Chain Diffusion on Single Wall Carbon Nanotube
Zhi Meng Zhang, Xin Ting Zhao, Jun Xia Shi, Hua Yang & Hui Zhang
Pages: 177-184
Published online: 08 Jan 2020
AbstractforMolecular Dynamics Simulation on the Scaling Relation of Single Polymer Chain Diffusion on Single Wall Carbon Nanotube | Full Text | References | PDF (1.3 MB) | EPUB
  • 108 Views
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Article
Investigation of coarse-grained models across a glass transition
Ryan J. Szukalo & W. G. Noid
Pages: 185-199
Published online: 20 Jan 2020
AbstractforInvestigation of coarse-grained models across a glass transition | Full Text | References | PDF (1.7 MB) | EPUB
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Article
The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries
Karl N. Kirschner, Dirk Reith & Wolfgang Heiden
Pages: 200-214
Published online: 11 Feb 2020
AbstractforThe performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Article
A machine learning approach to analyze the structural formation of soft matter via image recognition
Takamichi Terao
Pages: 215-227
Published online: 20 Jan 2020
AbstractforA machine learning approach to analyze the structural formation of soft matter via image recognition | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities
Antonio De Nicola, Gianmarco Munaò, Nino Grizzuti, Finizia Auriemma, Claudio De Rosa, Agur Sevink & Giuseppe Milano
Pages: 228-241
Published online: 25 Jan 2020
AbstractforGeneration of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Determination of relevant mechanical properties for the production process of polyethylene by using mesoscale molecular simulation techniques
Dirk Grommes & Dirk Reith
Pages: 242-261
Published online: 10 Feb 2020
AbstractforDetermination of relevant mechanical properties for the production process of polyethylene by using mesoscale molecular simulation techniques | Full Text | References | PDF (2.9 MB) | EPUB
  • 221 Views
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Article
Monte Carlo simulations of adsorption and separation of binary mixtures of CO2, SO2, and H2S by charged single-walled carbon nanotubes
Si-Yan Chen, Yue Hui & Yong-Biao Yang
Pages: 262-273
Published online: 21 Feb 2020
AbstractforMonte Carlo simulations of adsorption and separation of binary mixtures of CO2, SO2, and H2S by charged single-walled carbon nanotubes | Full Text | References | PDF (2.5 MB) | EPUB
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Article
Application of the 2PT model to understanding entropy change in molecular coarse-graining
Marvin P. Bernhardt, Marco Dallavalle & Nico F. A. Van der Vegt
Pages: 274-289
Published online: 09 Mar 2020
AbstractforApplication of the 2PT model to understanding entropy change in molecular coarse-graining | Full Text | References | PDF (1.9 MB) | EPUB
  • 211 Views
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Article
Glass transition temperature of polybutadiene and polyisoprene from high temperature segmental relaxation correlation using molecular dynamics
Pragati Sharma & Sudip Roy
Pages: 290-296
Published online: 17 Mar 2020
AbstractforGlass transition temperature of polybutadiene and polyisoprene from high temperature segmental relaxation correlation using molecular dynamics | Full Text | References | PDF (913.9 KB) | EPUB
  • 309 Views
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Review Article

Review Article
A review on graphene-based materials for removal of toxic pollutants from wastewater
Anitha Kommu & Jayant K. Singh
Pages: 297-322
Published online: 31 Mar 2020
AbstractforA review on graphene-based materials for removal of toxic pollutants from wastewater | Full Text | References | PDF (4.4 MB) | EPUB
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Research Article

Article
Physical insights into stress–strain process of polymers under tensile deformation via machine learning
Rui Shi, Shu-Jia Li, Linxiuzi Yu, Hu-Jun Qian & Zhong-Yuan Lu
Pages: 323-334
Published online: 07 Apr 2020
AbstractforPhysical insights into stress–strain process of polymers under tensile deformation via machine learning | Full Text | References | PDF (2 MB) | EPUB
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Article
Sodium-salt adduct fullerenes prevent self-association and amyloid β fibril formation: molecular dynamics approach
Miguel Angel Balderas Altamirano, Gustavo Basurto-Islas, Melchor Martínez-Herrera, Juan Luis Pichardo Molina & Susana Figueroa-Gerstenmaier
Pages: 335-347
Published online: 09 Apr 2020
AbstractforSodium-salt adduct fullerenes prevent self-association and amyloid β fibril formation: molecular dynamics approach | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 151 Views
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Article
Data-driven uncertainty quantification for systematic coarse-grained models
Tangxin Jin, Anthony Chazirakis, Evangelia Kalligiannaki, Vagelis Harmandaris & Markos A. Katsoulakis
Pages: 348-368
Published online: 06 Nov 2020
AbstractforData-driven uncertainty quantification for systematic coarse-grained models | Full Text | References | PDF (5.9 MB) | EPUB | Supplemental
  • 132 Views
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