Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition

(2013) Bennett D. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical Monte Carlo simulations of vapor-liquid equilibria using a bias potential from an analytic equation of state

(2013) Juan Manuel Castillo Sanchez et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate statistical associating fluid theory for chain molecules formed from Mie segments

(2013) Thomas Lafitte et al.   JOURNAL OF CHEMICAL PHYSICS

SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

(2013) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of the SAFT-VR density functional theory to the prediction of the interfacial properties of mixtures of relevance to reservoir engineering

(2012) Felix Llovell et al.   FLUID PHASE EQUILIBRIA

Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory

(2012) Laura J. Douglas Frink et al.   Journal of Chemical Theory and Computation

Effect of Bond Rigidity and Molecular Structure on the Self-Assembly of Amphiphilic Molecules Using Second-Order Classical Density Functional Theory

(2012) Bennett D. Marshall et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Classical Density Functional Theory Study of the Neat n-Alkane/Water Interface

(2012) Bennett D. Marshall et al.   Journal of Physical Chemistry C

Thermodynamic perturbation theory of simple liquids: Monte Carlo simulation of a hard sphere system and the Helmholtz free energy of SW fluids

(2012) Yu. T. Pavlyukhin   JOURNAL OF STRUCTURAL CHEMISTRY

SAFT-γforce field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models ofn-decylbenzene

(2012) Thomas Lafitte et al.   MOLECULAR PHYSICS

Evaluating perturbation contributions in SAFT models by comparing to molecular simulation of n-alkanes

(2011) Ahmadreza F. Ghobadi et al.   FLUID PHASE EQUILIBRIA

Simultaneous prediction of vapour–liquid and liquid–liquid equilibria (VLE and LLE) of aqueous mixtures with the SAFT-γ group contribution approach

(2011) Vasileios Papaioannou et al.   FLUID PHASE EQUILIBRIA

Application of a renormalization-group treatment to the statistical associating fluid theory for potentials of variable range (SAFT-VR)

(2011) Esther Forte et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring parameter space effects on structure-property relationships of surfactants at liquid-liquid interfaces

(2011) Christopher P. Emborsky et al.   JOURNAL OF CHEMICAL PHYSICS

Higher Order Classical Density Functional Theory for Branched Chains and Rings

(2011) Bennett D. Marshall et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Investigation on the Solubility of SO2and CO2in Imidazolium-Based Ionic Liquids Using NPT Monte Carlo Simulation

(2011) Ahmadreza. F. Ghobadi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

(2011) Carlos Avendaño et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determining Force Field Parameters Using a Physically Based Equation of State

(2011) Thijs van Westen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of United-Atom Potentials for the Simulation of Vapor–Liquid Equilibria and Interfacial Properties of Long-Chainn-Alkanes up ton-C100

(2011) Erich A. Müller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New applications of the renormalization group method in physics: a brief introduction

(2011) Y. Meurice et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

The numerical challenges of SAFT EoS models

(2011) Ilya Polishuk et al.   REVIEWS IN CHEMICAL ENGINEERING

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

(2010) E. J. Maginn et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Virial coefficients of model alkanes

(2010) Andrew J. Schultz et al.   JOURNAL OF CHEMICAL PHYSICS

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

AniSAFT Density Functional Theory for Associating Polyatomic Molecules

(2010) Adam Bymaster et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable intermolecular potentials for carboxylic acids and their phase behavior

(2009) Amir Vahid et al.   AICHE JOURNAL

Progress in the Perturbation Approach in Fluid and Fluid-Related Theories

(2009) Shiqi Zhou et al.   CHEMICAL REVIEWS

Effect of torsional potential on the predicted phase behavior of n-alkanes

(2009) Damien A. Bernard-Brunel et al.   FLUID PHASE EQUILIBRIA

Predicting the Phase Behavior of Polymer Systems with the GC-SAFT-VR Approach

(2009) Yun Peng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Comprehensive investigation about the second order term of thermodynamic perturbation expansion

(2009) Shiqi Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

(2009) Joachim Gross   JOURNAL OF CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of confinement on the ordering of symmetric diblock copolymers: application of interfacial statistical associating fluid theory

(2009) Shekhar Jain et al.   MOLECULAR PHYSICS

A generalisation of the SAFT- group contribution method for groups comprising multiple spherical segments

(2008) Alexandros Lymperiadis et al.   FLUID PHASE EQUILIBRIA

Developing a predictive group-contribution-based SAFT-VR equation of state

(2008) Yun Peng et al.   FLUID PHASE EQUILIBRIA

Microstructure and depletion forces in polymer-colloid mixtures from an interfacial statistical associating fluid theory

(2008) Adam Bymaster et al.   JOURNAL OF CHEMICAL PHYSICS

Modified interfacial statistical associating fluid theory: Application to tethered polymer chains

(2008) Shekhar Jain et al.   JOURNAL OF CHEMICAL PHYSICS

Equation of state for the Lennard–Jones fluid based on the perturbation theory

(2007) F.F. Betancourt-Cárdenas et al.   FLUID PHASE EQUILIBRIA