A5064975224- Phase Equilibria and Thermodynamics
- Thermodynamic properties of mixtures
- Chemical Thermodynamics and Molecular Structure
- Chemical and Physical Properties in Aqueous Solutions
- Methane Hydrates and Related Phenomena
- Process Optimization and Integration
- Carbon Dioxide Capture Technologies
- Material Dynamics and Properties
- CO2 Sequestration and Geologic Interactions
- Thermal and Kinetic Analysis
- Spectroscopy and Quantum Chemical Studies
- Ionic liquids properties and applications
- Advanced Thermodynamics and Statistical Mechanics
- Spacecraft and Cryogenic Technologies
- Refrigeration and Air Conditioning Technologies
- Crystallization and Solubility Studies
- Rheology and Fluid Dynamics Studies
- Polymer Foaming and Composites
- Hydrocarbon exploration and reservoir analysis
- Free Radicals and Antioxidants
- Biodiesel Production and Applications
- Adsorption, diffusion, and thermodynamic properties of materials
- Analytical Chemistry and Chromatography
- Field-Flow Fractionation Techniques
- Atmospheric Ozone and Climate
École Nationale Supérieure de Techniques Avancées
2014-2024
ParisTech
2023
Laboratoire de Chimie
2011-2022
École Nationale Supérieure des Mines de Paris
2017-2020
Université Paris Sciences et Lettres
2017-2020
Université Paris-Saclay
2015-2018
École Normale Supérieure - PSL
2011
Vanderbilt University
2004-2005
Imperial College London
2002-2004
Schlumberger (United Kingdom)
2003
Water exhibits many unusual properties that are essential for the existence of life. completely changes its character from ambient to supercritical conditions in a way makes it possible sustain life at extreme conditions, leading conjectures may have originated deep-sea vents. Molecular simulation can be very useful exploring biological and chemical systems, particularly which experiments either difficult or impossible; however this scenario entails an accurate molecular model water...
A thermodynamic approach is proposed to determine the dissociation conditions of salt hydrates and semiclathrate hydrates. The properties liquid phase are described with SAFT-VRE equation state, solid−liquid equilibria solved by applying Gibbs energy minimization criterion under stoichiometric constraints. methodology applied water + halide systems, an excellent description coexistence curves obtained. extended tetra-n-butylammonium bromide (TBAB) binary mixture, accurate representation...
In this work we investigate the salting out of n-alkanes in water by strong electrolytes using an extension statistical associating fluid theory for attractive potentials variable range which incorporates ionic interactions (SAFT-VRE) [Galindo, A.; Gil-Villegas, Jackson, G.; Burgess, A. N. J. Phys. Chem. B 1999, 103, 10272]. The systems are treated as (1) + n-alkane (2) cation (3) anion (4) four-component mixtures. molecules modeled spherical with four sites to mediate hydrogen bonding,...
The thermodynamic approach developed by Paricaud [J. Phys. Chem. B 2011, 115, 288–299] is applied to predict the dissociation conditions of semiclathrate hydrates made with tetra-n-butyl ammonium bromide (TBAB), chloride (TBAC), fluoride (TBAF), and phosphonium (TBPB). SAFT-VRE equation state used describe properties fluid phases, a good description osmotic mean activity coefficients electrolyte solution obtained. temperature–composition diagrams water +...
The statistical associating fluid theory for potentials of variable range SAFT-VR [Gil-Villegas, A.; et al. J. Chem. Phys. 1997, 106, 4168] is used to examine the fluid-phase behavior mixtures n-alkanes, alk-1-enes (α-olefins), and nitrogen with polyethylene. molecules are modeled as flexible chains tangent spherical segments, segment−segment dispersive interactions treated via square-well potentials. parameters polyethylene polymer determined from those n-alkanes by using simple...
A new perturbation scheme based on the Barker-Henderson theory [J. Chem. Phys. 47, 4714 (1967)] is proposed to predict thermodynamic properties of spherical molecules. Accurate predictions second virial coefficients and vapor-liquid coexistence are obtained for a large variety potential functions (square well, Yukawa, Sutherland, Lennard-Jones, Buckingham, Girifalco). New Gibbs ensemble Monte Carlo simulations generalized exp-m Buckingham reported. An extension approach mixtures proposed,...
Fluid phase separation in model athermal mixtures of colloids and polymers is examined by means the first-order thermodynamic perturbation theory Wertheim [M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987); W. G. Chapman, Jackson, K. E. Gubbins, Mol. 65, 1057 (1988)]. The colloidal particles are modeled simply as hard spheres, while represented chains formed from tangent hard-sphere segments. In this study like (colloid–colloid, polymer–polymer) unlike (polymer–colloid) repulsive interactions...
The aim of the work presented in this paper is to help understanding lower critical solution temperature (LCST) fluid phase behaviour exhibited by polymer solutions. It well recognized that LCST solutions a consequence density (compressibility) effects; solvent much more compressible than and increasing difference compressibility when increased leads negative volume mixing. separate roles repulsive attractive intermolecular interactions play regard are less understood. In study we use...
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving by introducing new dispersion term based atomic polarizabilities. We evaluate different methods for processing polarizability data, including scaling combining it compute segment-segment interaction energies, with focus halocarbon systems. The results demonstrate the modified outperforms our...
Surface tension, γ, strongly affects interfacial properties in fluids. The degree to which polarizability γ water is thus far not well established. To address this situation, we carry out molecular dynamics simulations study the forces acting on a slab of liquid surrounded by vacuum using Gaussian charge polarizable (GCP) model at 298.15K. GCP incorporates both fixed dipole due distributed charges and dipole. We find well-defined bulklike region forms with width ≈31Å. average density agrees...
Knowledge of the solubility oxygen in natural water, which is generally saline, important for several scientific and engineering fields. Applications such as geological storage gas (containing O2, e.g., flue gas) or energy (compressed air storage) operate at high pressure. However, to date, there no high-pressure O2 data brine, has led researchers develop models predict this property. To overcome lack data, brine been measured using two different techniques, molalities between 0.5 4 mol/kgw...
A new thermodynamic approach based on the Sear and Jackson association theory for doubly bonded dimers [Mol. Phys.1994, 82, 1033] is proposed to describe properties of carboxylic acids. The model able simultaneously represent vapor pressures, saturated densities, vaporization enthalpies shortest acids in a much better agreement with experimental data than other approaches that do no consider formation cyclic dimers. applied mixtures nonassociating compounds, very good description...