Interfacial properties of binary Lennard-Jones mixtures by molecular simulation and density gradient theory

Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 σ based on perturbation theory and its applications to interfacial thermodynamics

(2018) Michaela Heier et al.   MOLECULAR PHYSICS

Molecular Dynamics Simulation Study of Mechanical Effects of Lubrication on a Nanoscale Contact Process

(2018) S. Stephan et al.   TRIBOLOGY LETTERS

Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory

(2018) Simon Stephan et al.   Journal of Physical Chemistry C

Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems

(2017) Xiaoqun Mu et al.   FLUID PHASE EQUILIBRIA

Modeling of interfacial properties of multicomponent systems using density gradient theory and PCP-SAFT

(2017) Jonas Mairhofer et al.   FLUID PHASE EQUILIBRIA

The phase and interfacial properties of azeotropic refrigerants: the prediction of aneotropes from molecular theory

(2017) Wael A. Fouad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of surface properties of binary, sulfur containing mixtures

(2016) Christian Bühl et al.   FLUID PHASE EQUILIBRIA

Pitfalls of using the geometric-mean combining rule in the density gradient theory

(2016) Xiaodong Liang et al.   FLUID PHASE EQUILIBRIA

Binary Lennard-Jones mixtures with highly asymmetric interactions of the components. 1. Effect of the energy parameters on phase equilibria and properties of liquid-gas interfaces

(2016) Sergey P. Protsenko et al.   FLUID PHASE EQUILIBRIA

Surface tension of methane–nitrogen solutions: 2. Description in the framework of the van der Waals gradient theory

(2016) V.G. Baidakov et al.   FLUID PHASE EQUILIBRIA

Binary Lennard-Jones mixtures with highly asymmetric interactions of the components. 2. Effect of the particle size on phase equilibria and properties of liquid-gas interfaces

(2016) Sergey P. Protsenko et al.   FLUID PHASE EQUILIBRIA

A density gradient theory based method for surface tension calculations

(2016) Xiaodong Liang et al.   FLUID PHASE EQUILIBRIA

Interfacial tension and adsorption in the binary system ethanol and carbon dioxide: Experiments, molecular simulation and density gradient theory

(2016) Stefan Becker et al.   FLUID PHASE EQUILIBRIA

Phase equilibrium and interfacial properties of water + methane mixtures

(2016) Oscar Gabriel Niño-Amézquita et al.   FLUID PHASE EQUILIBRIA

Interfacial and bulk properties of vapor-liquid equilibria in the system toluene + hydrogen chloride + carbon dioxide by molecular simulation and density gradient theory + PC-SAFT

(2016) Stephan Werth et al.   FLUID PHASE EQUILIBRIA

Prediction of Interfacial Properties of Ternary, Sulfur-containing Mixtures

(2016) Christian Bühl et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation

(2016) F. J. Martínez-Ruiz et al.   JOURNAL OF CHEMICAL PHYSICS

Measurement and modelling of high pressure density and interfacial tension of (gas + n -alkane) binary mixtures

(2016) Luís M.C. Pereira et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes

(2016) Olga Lobanova et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Phase behaviour and interfacial properties of ternary system CO2 + n-butane + n-decane: coarse-grained theoretical modelling and molecular simulations

(2016) Harry Cárdenas et al.   MOLECULAR PHYSICS

Molecular Simulations of CO2, H2, H2O, and H2S Gas Absorption into Hydrophobic Poly(dimethylsiloxane) (PDMS) Solvent: Solubility and Surface Tension

(2015) Wei Shi et al.   Journal of Physical Chemistry C

Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

(2015) Stefan Eckelsbach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular simulation of nano-dispersed fluid phases

(2014) Martin Horsch et al.   CHEMICAL ENGINEERING SCIENCE

High-pressure densities and interfacial tensions of binary systems containing carbon dioxide+n-alkanes: (n-Dodecane, n-tridecane, n-tetradecane)

(2014) Constanza Cumicheo et al.   FLUID PHASE EQUILIBRIA

A Density Functional Theory for Vapor–Liquid Interfaces of Mixtures Using the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

(2014) Christoph Klink et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid

(2014) Monika Thol et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

(2014) Christoph Niethammer et al.   Journal of Chemical Theory and Computation

Surface tension of ethane–methane solutions: 1. Experiment and thermodynamic analysis of the results

(2013) Vladimir G. Baidakov et al.   FLUID PHASE EQUILIBRIA

Interfacial tension of binary mixtures exhibiting azeotropic behavior: Measurement and modeling with PCP-SAFT combined with Density Gradient Theory

(2013) Elisabeth Schäfer et al.   FLUID PHASE EQUILIBRIA

Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

(2013) J. C. Neyt et al.   JOURNAL OF CHEMICAL PHYSICS

The influence of the liquid slab thickness on the planar vapor–liquid interfacial tension

(2013) Stephan Werth et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Phase equilibrium and interfacial properties of water+CO2 mixtures

(2012) Gabriel Niño-Amézquita et al.   FLUID PHASE EQUILIBRIA

Excess equimolar radius of liquid drops

(2012) Martin Horsch et al.   PHYSICAL REVIEW E

Simultaneous Application of the Gradient Theory and Monte Carlo Molecular Simulation for the Investigation of Methane/Water Interfacial Properties

(2011) Christelle Miqueu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range

(2010) Fèlix Llovell et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial Properties of Water/CO2: A Comprehensive Description through a Gradient Theory−SAFT-VR Mie Approach

(2010) Thomas Lafitte et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interfacial properties of mixtures containing supercritical gases

(2010) O.G. Niño Amézquita et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Interfacial properties of selected binary mixtures containing n-alkanes

(2009) Erich A. Müller et al.   FLUID PHASE EQUILIBRIA

Measurement and Prediction of Interfacial Tension of Binary Mixtures

(2009) Oscar G. Nino-Amezquita et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Monte Carlo Simulations of the Pressure Dependence of the Water−Acid Gas Interfacial Tensions

(2009) F. Biscay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Investigation of Interfacial Tensions for Carbon Dioxide Aqueous Solutions by Perturbed-Chain Statistical Associating Fluid Theory Combined with Density-Gradient Theory

(2008) Xiao-Sen Li et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Two-step vapor-crystal nucleation close below triple point

(2008) J. A. van Meel et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular-Dynamics Investigation of Phase Equilibrium and Surface Tension in Argon−Neon System

(2008) Vladimir G. Baidakov et al.   Journal of Physical Chemistry C

Interfacial properties of water+alcohol mixtures

(2007) Sabine Enders et al.   FLUID PHASE EQUILIBRIA