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

Thomas Lafitte, Anastasia Apostolakou, Carlos Avendaño, +4

The Journal of Chemical Physics

EngineeringMolecular BiologyExperimental ThermodynamicsComputational ChemistryChemistry +19

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

Vasileios Papaioannou, Thomas Lafitte, Carlos Avendaño, +4

The Journal of Chemical Physics

EngineeringMolecular BiologyComputational ChemistryChemistryMie Segments +17

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

Carlos Avendaño, Thomas Lafitte, Amparo Galindo, +3

The Journal of Physical Chemistry B

Carbon DioxideEngineeringParticle MethodMolecular FluidsComputational Chemistry +16

Simultaneous estimation of phase behavior and second-derivative properties using the statistical associating fluid theory with variable range approach

Thomas Lafitte, David Bessières, Manuel M. Piñeiro, +1

The Journal of Chemical Physics

EngineeringFluid MechanicsComputational ChemistryChemistryGas-liquid Flow +18

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

Simon Dufal, Thomas Lafitte, Andrew J. Haslam, +4

Molecular Physics

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

Carlos Avendaño, Thomas Lafitte, Claire S. Adjiman, +3

The Journal of Physical Chemistry B

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

Christelle Miqueu, Manuel M. Piñeiro, Thomas Lafitte, +1

The Journal of Physical Chemistry B

EngineeringMaterial SimulationComputational ChemistryChemistryFluid Interface +17

A Comprehensive Description of Chemical Association Effects on Second Derivative Properties of Alcohols through a SAFT-VR Approach

Thomas Lafitte, Manuel M. Piñeiro, Jean‐Luc Daridon, +1

The Journal of Physical Chemistry B

Pure AlcoholsSaft-vr MieChemical ThermodynamicsEngineeringPhysics +13

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

Thomas Lafitte, Bruno Mendiboure, Manuel M. Piñeiro, +2

The Journal of Physical Chemistry B

EngineeringLiquid-liquid FlowFluid MechanicsChemistryInterfacial Properties +18

Application of the SAFT-γ Mie group contribution equation of state to fluids of relevance to the oil and gas industry

Vasileios Papaioannou, Filipe Calado, Thomas Lafitte, +5

Fluid Phase Equilibria