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Volume 10, Issue 1-3

Soft Materials

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Soft Materials, Volume 10, Issue 1-3 (2012)

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Soft Materials, Volume 10, Issue 1-3 (2012)

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Molecular Modeling and Simulation in Process and Materials Engineering

Editorials

Editorial

Guest Editorial: Molecular Modeling and Simulation in Process and Materials Engineering

Frerich J. Keil & Hans Hasse

Pages: 1-2

Published online: 07 Dec 2011

CitationforGuest Editorial: Molecular Modeling and Simulation in Process and Materials Engineering | Full Text | PDF (68.8 KB)

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Original Articles

Article

Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study

Thorsten Merker, Jadran Vrabec & Hans Hasse

Pages: 3-25

Published online: 07 Dec 2011

AbstractforEngineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study | Full Text | References | PDF (1.3 MB)

175 Views
27 CrossRef citations
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Article

Activity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration

Sascha Hempel, Jan Fischer, Dietmar Paschek & Gabriele Sadowski

Pages: 26-41

Published online: 07 Dec 2011

AbstractforActivity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration | Full Text | References | PDF (430.3 KB)

382 Views
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Article

Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

Elena A. Algaer & Florian Müller-Plathe

Pages: 42-80

Published online: 07 Dec 2011

AbstractforMolecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes | Full Text | References | PDF (1.6 MB)

993 Views
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Article

On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models

Stephan Korden, Nguyen Van Nhu, Jadran Vrabec, Joachim Gross & Kai Leonhard

Pages: 81-105

Published online: 07 Dec 2011

AbstractforOn the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models | Full Text | References | PDF (556.8 KB)

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Article

Universal Shape of the Fluid Density Profiles Near a Solid Boundary: LJ Vapor Near Weakly Attractive and Hard Walls

Ivan Brovchenko & Alla Oleinikova

Pages: 106-129

Published online: 07 Dec 2011

AbstractforUniversal Shape of the Fluid Density Profiles Near a Solid Boundary: LJ Vapor Near Weakly Attractive and Hard Walls | Full Text | References | PDF (1.7 MB)

63 Views
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Article

Investigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations

Frank Römer, Björn Fischer & Thomas Kraska

Pages: 130-152

Published online: 07 Dec 2011

AbstractforInvestigation of The Nucleation and Growth of Methanol Clusters from Supersaturated Vapor by Molecular Dynamics Simulations | Full Text | References | PDF (1.6 MB)

156 Views
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Article

Mean Force Simulation of the Adsorption of Aqueous Dilute Solutions

Sabine Leroch, Martin Wendland & Johann Fischer

Pages: 153-178

Published online: 07 Dec 2011

AbstractforMean Force Simulation of the Adsorption of Aqueous Dilute Solutions | Full Text | References | PDF (528.6 KB)

96 Views
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Article

Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor

Niels Hansen & Frerich J. Keil

Pages: 179-201

Published online: 07 Dec 2011

AbstractforMultiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor | Full Text | References | PDF (692.9 KB)

603 Views
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Article

Relationship between Sorbate Transport Inside and at the Margins of Zeolite Crystals

Oraphan Saengsawang, Tanin Nanok, Sergey Vasenkov & Siegfried Fritzsche

Pages: 202-215

Published online: 07 Dec 2011

AbstractforRelationship between Sorbate Transport Inside and at the Margins of Zeolite Crystals | Full Text | References | PDF (620.8 KB)

110 Views
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Article

Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling

Hristiyan A. Aleksandrov, Elena A. Ivanova Shor, Alexei M. Shor, Vladimir A. Nasluzov, Georgi N. Vayssilov & Notker Rösch

Pages: 216-234

Published online: 07 Dec 2011

AbstractforCationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling | Full Text | References | PDF (303.8 KB)

184 Views
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Article

Kinetic Monte Carlo Simulation of the Adsorption Competition of Epoxide Components on the Aluminium Oxide Surface

Julia Kundin, Jan M. Knaup, Thomas Frauenheim & Heike Emmerich

Pages: 235-256

Published online: 07 Dec 2011

AbstractforKinetic Monte Carlo Simulation of the Adsorption Competition of Epoxide Components on the Aluminium Oxide Surface | Full Text | References | PDF (374.8 KB)

161 Views
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Article

Modeling of Diffusion for Crystal Growth

Caner Yürüdü, Matthew J. Jones & Joachim Ulrich

Pages: 257-284

Published online: 07 Dec 2011

AbstractforModeling of Diffusion for Crystal Growth | Full Text | References | PDF (2.8 MB)

314 Views
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Article

Prediction of Thermodynamic and Kinetic Parameters for Interfacial Reactions of the SIO₂ System by Quantum Chemistry Methods

Nadia Sebbar, Leonhard Rutz & Henning Bockhorn

Pages: 285-312

Published online: 07 Dec 2011

AbstractforPrediction of Thermodynamic and Kinetic Parameters for Interfacial Reactions of the SIO₂ System by Quantum Chemistry Methods | Full Text | References | PDF (1.1 MB)

119 Views
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Article

Thermochemical Properties for Hydrogenated and Oxy-Hydrogenated Aluminum Species

Nadia Sebbar, Leonhard Rutz & Henning Bockhorn

Pages: 313-343

Published online: 07 Dec 2011

AbstractforThermochemical Properties for Hydrogenated and Oxy-Hydrogenated Aluminum Species | Full Text | References | PDF (1.5 MB)

66 Views
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Article

Numerical Study of the Zirconium Oxide System

Nadia Sebbar, Leonhard Rutz, Thomas Finke & Henning Bockhorn

Pages: 344-368

Published online: 07 Dec 2011

AbstractforNumerical Study of the Zirconium Oxide System | Full Text | References | PDF (1.5 MB)

101 Views
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Article

Knudsen Diffusion in Finite-Size Channels from a First-Passage Point of View

A. J. Dammers & M.-O. Coppens

Pages: 369-386

Published online: 07 Dec 2011

AbstractforKnudsen Diffusion in Finite-Size Channels from a First-Passage Point of View | Full Text | References | PDF (321.3 KB)

239 Views
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Soft Materials (Vol.10, Iss.1-3, 2012)

Molecular Modeling and Simulation in Process and Materials Engineering

Molecular Modeling and Simulation in Process and Materials Engineering

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