On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

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

Coarse grained force field for the molecular simulation of natural gases and condensates

(2015) Carmelo Herdes et al.   FLUID PHASE EQUILIBRIA

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

(2015) Mohammadhasan Dinpajooh et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line

(2015) J. M. Míguez et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

(2015) Carmelo Herdes et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

(2015) Olga Lobanova et al.   MOLECULAR PHYSICS

A corresponding-states framework for the description of the Mie family of intermolecular potentials

(2015) N.S. Ramrattan et al.   MOLECULAR PHYSICS

Hydrogen storage in clathrate hydrates: Current state of the art and future directions

(2014) Hari Prakash Veluswamy et al.   APPLIED ENERGY

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

Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation

(2014) Andrés Mejía et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures

(2014) Andrés Mejía et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

(2014) Vasileios Papaioannou et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory

(2014) José Manuel Míguez et al.   Journal of Physical Chemistry C

Force-Field Parameters from the SAFT-γ Equation of State for Use in Coarse-Grained Molecular Simulations

(2014) Erich A. Müller et al.   Annual Review of Chemical and Biomolecular Engineering

Thermodynamic promotion of carbon dioxide–clathrate hydrate formation by tetrahydrofuran, cyclopentane and their mixtures

(2013) Peter Jørgensen Herslund et al.   International Journal of Greenhouse Gas Control

Influence of the long-range corrections on the interfacial properties of molecular models using Monte Carlo simulation

(2013) J. M. Míguez 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

Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

(2013) Angel D. Cortés Morales et al.   MOLECULAR SIMULATION

A rigorous approach for predicting the slope and curvature of the temperature–entropy saturation boundary of pure fluids

(2012) José Matías Garrido et al.   ENERGY

Pre-combustion capture of carbon dioxide in a fixed bed reactor using the clathrate hydrate process

(2012) Ponnivalavan Babu et al.   ENERGY

CO2 Removal from a CO2–CH4 Gas Mixture by Clathrate Hydrate Formation Using THF and SDS as Water-Soluble Hydrate Promoters

(2012) Marvin Ricaurte et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains

(2012) F. J. Blas et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

(2012) Samuel J. Keasler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Monte Carlo Simulations of the Liquid−Vapor Interface of Lennard−Jones Diatomics for the Direct Determination of the Interfacial Tension Using the Test-Area Method†

(2010) José G. Sampayo et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Surface tension of short flexible Lennard-Jones chains: Corresponding states behavior

(2010) Guillaume Galliero   JOURNAL OF CHEMICAL PHYSICS

Interfacial properties of the Mie n−6 fluid: Molecular simulations and gradient theory results

(2009) Guillaume Galliero et al.   JOURNAL OF CHEMICAL PHYSICS

Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections

(2009) Luis G. MacDowell et al.   JOURNAL OF CHEMICAL PHYSICS

An accurate direct technique for parameterizing cubic equations of state

(2008) Hugo Segura et al.   FLUID PHASE EQUILIBRIA

An accurate direct technique for parameterizing cubic equations of state

(2008) Hugo Segura et al.   FLUID PHASE EQUILIBRIA

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

(2008) Alexandros Lymperiadis et al.   FLUID PHASE EQUILIBRIA

Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains

(2008) Felipe J. Blas et al.   JOURNAL OF CHEMICAL PHYSICS