Molecular Simulation, Volume 40, Issue 7-9 (2014)

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Molecular Simulation, Volume 40, Issue 7-9 (2014)

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Recent Advances in the Molecular Simulation of Adsorption

Guest Editorial

Editorial
Recent advances in the molecular simulation of adsorption
Jerome Delhommelle
Page: 515
Published online: 05 Feb 2014
CitationforRecent advances in the molecular simulation of adsorption | Full Text | PDF (41 KB)
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Articles

Article
Molecular simulations in metal–organic frameworks for diverse potential applications
Jianwen Jiang
Pages: 516-536
Published online: 05 Feb 2014
AbstractforMolecular simulations in metal–organic frameworks for diverse potential applications | Full Text | References | PDF (1.1 MB)
  • 1289 Views
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Article
Computational approaches to study adsorption in MOFs with unsaturated metal sites
Michael Fischer, José R.B. Gomes & Miguel Jorge
Pages: 537-556
Published online: 05 Feb 2014
AbstractforComputational approaches to study adsorption in MOFs with unsaturated metal sites | Full Text | References | PDF (707.9 KB)
  • 1326 Views
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Article
Effects of electrostatic interactions on gas adsorption and permeability of MOF membranes
Ilknur Erucar, Thomas A. Manz & Seda Keskin
Pages: 557-570
Published online: 05 Feb 2014
AbstractforEffects of electrostatic interactions on gas adsorption and permeability of MOF membranes | Full Text | References | PDF (569.8 KB) | Supplemental
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Article
Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases
Harsha V.R. Annapureddy, Radha K. Motkuri, Phuong T.M. Nguyen, Tai B. Truong, Praveen K. Thallapally, B. Peter McGrail & Liem X. Dang
Pages: 571-584
Published online: 05 Feb 2014
AbstractforComputational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases | Full Text | References | PDF (752.2 KB)
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Article
Exploring new methods and materials for enantioselective separations and catalysis
David Dubbeldam, Sofia Calero & Thijs J.H. Vlugt
Pages: 585-598
Published online: 05 Feb 2014
AbstractforExploring new methods and materials for enantioselective separations and catalysis | Full Text | References | PDF (536.1 KB)
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Article
Predictive simulations of the structural and adsorptive properties for PIM-1 variations
Gregory S. Larsen, Kyle E. Hart & Coray M. Colina
Pages: 599-609
Published online: 05 Feb 2014
AbstractforPredictive simulations of the structural and adsorptive properties for PIM-1 variations | Full Text | References | PDF (466.1 KB)
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Article
Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite
Stephanie L. Teich-McGoldrick, Jeffery A. Greathouse & Randall T. Cygan
Pages: 610-617
Published online: 05 Feb 2014
AbstractforMolecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite | Full Text | References | PDF (414.4 KB)
  • 528 Views
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Article
Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica
Nethika S. Suraweera, Austin A. Albert, Michael E. Peretich, Joshua Abbott, James R. Humble, Craig E. Barnes & David J. Keffer
Pages: 618-633
Published online: 05 Feb 2014
AbstractforMethane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica | Full Text | References | PDF (469.1 KB) | Supplemental
  • 372 Views
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Article
Structure of sodium sulphate aqueous solution/quartz interface: a molecular dynamics simulation
Yi-Min Ma, Hui Zhang & Bing-Jian Zhang
Pages: 634-639
Published online: 05 Feb 2014
AbstractforStructure of sodium sulphate aqueous solution/quartz interface: a molecular dynamics simulation | Full Text | References | PDF (232.7 KB)
  • 510 Views
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Article
Wang–Landau sampling of the interplay between surface adsorption and folding of HP lattice proteins
Y.W. Li, T. Wüst & D.P. Landau
Pages: 640-655
Published online: 05 Feb 2014
AbstractforWang–Landau sampling of the interplay between surface adsorption and folding of HP lattice proteins | Full Text | References | PDF (542 KB)
  • 128 Views
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Article
Adsorption and diffusion of the antiparkinsonian drug amantadine in carbon nanotubes
E. Hicks, C. Desgranges & J. Delhommelle
Pages: 656-663
Published online: 05 Feb 2014
AbstractforAdsorption and diffusion of the antiparkinsonian drug amantadine in carbon nanotubes | Full Text | References | PDF (620.7 KB)
  • 458 Views
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Article
Understanding the effect of adsorption on activated processes using molecular theory and simulation
Erik E. Santiso
Pages: 664-677
Published online: 05 Feb 2014
AbstractforUnderstanding the effect of adsorption on activated processes using molecular theory and simulation | Full Text | References | PDF (895.9 KB)
  • 285 Views
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Article
Molecular simulations of physical and chemical adsorption under gas and liquid environments using force field- and quantum mechanics-based methods
Baxter M. Ward & Rachel B. Getman
Pages: 678-689
Published online: 05 Feb 2014
AbstractforMolecular simulations of physical and chemical adsorption under gas and liquid environments using force field- and quantum mechanics-based methods | Full Text | References | PDF (618.8 KB)
  • 555 Views
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Article
Fluid adsorption in linear pores: a molecular simulation study of the influence of heterogeneities on the hysteresis loop and the distribution of metastable states
Joël Puibasset
Pages: 690-697
Published online: 05 Feb 2014
AbstractforFluid adsorption in linear pores: a molecular simulation study of the influence of heterogeneities on the hysteresis loop and the distribution of metastable states | Full Text | References | PDF (328.9 KB)
  • 180 Views
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Article
Nanoconfined gases, liquids and liquid crystals in porous materials
Aziz Ghoufi
Pages: 698-712
Published online: 05 Feb 2014
AbstractforNanoconfined gases, liquids and liquid crystals in porous materials | Full Text | References | PDF (803.3 KB)
  • 475 Views
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Article
Reconciliation of different simulation methods in the determination of the equilibrium branch for adsorption in pores
Van T. Nguyen, D.D. Do & D. Nicholson
Pages: 713-720
Published online: 05 Feb 2014
AbstractforReconciliation of different simulation methods in the determination of the equilibrium branch for adsorption in pores | Full Text | References | PDF (342.7 KB)
  • 181 Views
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Article
Pressure effects in confined nanophases
B. Coasne, Y. Long & K.E. Gubbins
Pages: 721-730
Published online: 05 Feb 2014
AbstractforPressure effects in confined nanophases | Full Text | References | PDF (392.1 KB)
  • 485 Views
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