Céline Houriez

Researcher Scientist

Keywords

Team

TP - Thermodynamique des Procédés

Biography

Céline Houriez is a researcher specializing in fluid thermodynamics and molecular modeling applied to complex systems. Her work focuses primarily on the study of phase equilibria, transport properties, and molecular interactions in a variety of media, ranging from mixtures of refrigerants with low global warming potential (GWP) to reactive systems and electrolytic solutions. She is particularly interested in characterizing the thermophysical properties of industrial fluids, such as mixtures of acid gases and alkanolamines, as well as in optimizing capture and separation processes. Her research incorporates experimental approaches, such as the measurement of vapor-liquid equilibria (VLE) using static-analytical methods, and molecular simulation methods, including molecular dynamics (MD) and Monte Carlo simulations. Céline Houriez also contributes to the development of advanced thermodynamic models, such as cubic equations of state or approaches based on linear gradient theory, to accurately predict surface properties, densities, and phase equilibria. Her recent work explores systems of environmental and energy interest, such as deep eutectic solvents (DES) and reactive mixtures, while addressing methodological challenges related to the parameterization of force fields and the modeling of ionic interactions in solution.

Publication(s)

2025
Impact of extreme ultraviolet radiation on the scintillation of pure and xenon-doped liquid argon DOI : 10.1103/PhysRevD.111.102001
2025
The phase equilibrium behavior of icy bodies' surface mixtures:The simulation of the methane + acetonitrile system on Titan DOI : 10.1016/j.icarus.2025.116460
2024
Scaling towards the critical point in the combined reaction/Gibbs ensemble DOI : 10.1016/j.fluid.2024.114084
2023
Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software DOI : 10.1021/acs.jctc.3c00144
2023
Toward the modelling of surface tension of refrigerant mixture based on linear gradient theory; [Vers une modélisation de la tension superficielle d'un mélange de frigorigènes basée sur la théorie du gradient linéaire] DOI : 10.1016/j.ijrefrig.2022.09.014
2023
Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study DOI : 10.1016/j.fluid.2023.113913
2023
Experimental Measurements and Modeling of Vapor-Liquid Equilibria for Eight Mixtures Containing trans-1-Chloro-3,3,3-trifluoropropene (R1233zd(E)) and 2-Chloro-3,3,3-trifluoropropene (R1233xf) DOI : 10.1021/acs.jced.3c00296
2023
Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study DOI : 10.1016/j.fluid.2022.113587
2022
Erratum in “Experimental measurements and modelling of vapor-liquid equilibria for four mixtures of 2,3,3,3-tetrafluoropropene (R1234yf) with 1,1,1,2-tetrafluoroethane (R134a) or 1,1-difluoroethane (R152a) or trans-1-chloro-3,3,3-Trifluoropropene (R1233zd(E)) or 2-Chloro-3,3,3-trifluoropropene (R1233xf)” [Int. J. Refrigeration, 140 (2022) 172–185, https://doi.org/10.1016/j.ijrefrig.2022.05.006]; [Erratum à …ßMesures expérimentales et modélisation des équilibres vapeur-liquide pour quatre mélanges de 2,3,3,3-tétrafluoropropène (R1234yf) avec du 1,1,1, 2-tétrafluoroéthane (R134a) ou du 1,1-difluoroéthane (R152a) ou du trans-1-chloro-3,3,3-Trifluoropropène (R1233zd(E)) ou du 2-Chloro-3,3,3-trifluoropropène (R1233xf).ß…] DOI : 10.1016/j.ijrefrig.2022.07.010
2022
Experimental measurements and modelling of vapour−liquid equilibria for four mixtures of 2,3,3,3−tetrafluoropropene (R1234yf) with 1,1,1,2−tetrafluoroethane (R134a) or 1,1−difluoroethane (R152a) or trans−1−chloro−3,3,3−trifluoropropene (R1233zd(E)) or 2−chloro−3,3,3−trifluoropropene (R1233xf); [Mesures expérimentales et modélisation des équilibres vapeur-liquide pour quatre mélanges de 2,3,3,3-tétrafluoropropéne (R1234yf) avec du 1,1,1,2-tétrafluoroéthane (R134a) ou du 1,1-difluoroéthane (R152a)ou du trans-1-chloro-3,3,3-trifluoropropène (R1233zd(E)) ou du 2-chloro-3,3,3-trifluoropropène (R1233xf)] DOI : 10.1016/j.ijrefrig.2022.05.006
2022
NaCl Salts in Finite Aqueous Environments at the Fine Particle Marine Aerosol Scale DOI : 10.1021/acsearthspacechem.2c00082
2021
Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation DOI : 10.1063/5.0062408
2021
Surface tension and parachor for a new low-GWP refrigerant R1123/R32/R1234yf and its constituent binary pairs DOI : 10.1016/j.ijrefrig.2021.09.021
2021
New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves DOI : 10.1021/acs.jcim.1c00652
2021
Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation DOI : 10.1021/acs.iecr.0c04276
2020
Chemical Engineering: Introduction and Fundamentals DOI : 10.1002/9781119779872.ch4
2019
Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution DOI : 10.1063/1.5109777
2019
Thermodynamic study of the CO2 – H2O – NaCl system: Measurements of CO2 solubility and modeling of phase equilibria using Soreide and Whitson, electrolyte CPA and SIT models DOI : 10.1016/j.ijggc.2019.102825
2019
Corrigendum and Comments to “Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO2) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6 MPa” (International Journal of Refrigeration (2019) 98 (362–371), (S0140700718304602), (10.1016/j.ijrefrig.2018.10.032)); [Rectificatif et commentaires sur l'article «Équilibre vapeur-liquide et données de simulation moléculaire pour le mélange dioxyde de carbone (CO2) + trans-1,3,3,3-tétrafluoroprop-1-ène (R-1234ze (E)) à des températures comprises entre 283,32 et 353,02 K et à des pressions allant jusqu'à 7,6MPa » (International Journal of Refrigeration (2019) 98 (362–371), (S0140700718304602), (10.1016/j.ijrefrig.2018.10.032))] DOI : 10.1016/j.ijrefrig.2019.05.039
2019
Experimental measurements and modelling of vapour-liquid equilibrium of 2,3,3,3-tetrafluoropropene (R-1234yf) + 1,1,1,2,2-pentafluoropropane (R-245cb) system; [Mesures expérimentales et modélisation de l’équilibre vapeur-liquide du système au 2,3,3,3-tetrafluoropropène (R-1234yf) + 1,1,1,2,2-pentafluoropropane (R-245cb)] DOI : 10.1016/j.ijrefrig.2019.07.024
2019
Surface tension measurement and modeling work for new low GWP working fluids DOI : 10.18462/iir.icr.2019.0059
2019
Solubility of gases in brine for underground gas storage application: Experimental measurements and modeling
2019
Vapor–liquid equilibrium and molecular simulation data for carbon dioxide (CO2) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6 MPa; [Équilibre vapeur-liquide et données de simulation moléculaire pour le mélange dioxyde de carbone (CO2) + trans-1,3,3,3-tétrafluoroprop-1-ène (R-1234ze (E)) à des températures comprises entre 283,32 et 353,02K et à des pressions allant jusqu’à 7.6MPa] DOI : 10.1016/j.ijrefrig.2018.10.032
2019
Molecular simulation for surface tension of new low GWP working fluids DOI : 10.18462/iir.icr.2019.0060
2017
Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts DOI : 10.1063/1.4997996
2017
Solvation of the Guanidinium Ion in Pure Aqueous Environments: A Theoretical Study from an "ab Initio"-Based Polarizable Force Field DOI : 10.1021/acs.jpcb.7b07874
2017
Experimental determination of the critical loci for R-23 + (n-propane or n-hexane) and R-116 + n-propane binary mixtures DOI : 10.1016/j.jct.2016.12.021
2016
Isothermal vapor-liquid equilibrium data for the trifluoromethane (R23) + 2,3,3,3-tetrafluoroprop-1-ene (R1234yf) system at temperatures from 254 to 348 K DOI : 10.1016/j.fluid.2016.02.005
2016
Prediction of thermodynamic properties of refrigerant fluids with a new three-parameter cubic equation of state; [Prévision des propriétés thermodynamiques des fluides frigorigènes avec une nouvelle équation cubique d'état à trois paramètres] DOI : 10.1016/j.ijrefrig.2016.05.017
2016
Extrapolating Single Organic Ion Solvation Thermochemistry from Simulated Water Nanodroplets DOI : 10.1021/acs.jpcb.6b02486
2015
Physisorbed H2@Cu(100) surface: Potential and spectroscopy DOI : 10.1063/1.4907013
2015
Simulated Solvation of Organic Ions II: Study of Linear Alkylated Carboxylate Ions in Water Nanodrops and in Liquid Water. Propensity for Air/Water Interface and Convergence to Bulk Solvation Properties DOI : 10.1021/acs.jpcb.5b04556
2015
Determination of thermodynamic properties of refrigerants by using molecular simulation and experiment: Application to development of predictive thermodynamic models DOI : 10.18462/iir.icr.2015.0198
2014
Simulated solvation of organic ions: Protonated methylamines in water nanodroplets. Convergence toward bulk properties and the absolute proton solvation enthalpy DOI : 10.1021/jp501630q
2014
Importance of a nonlocal description of electron-electron interactions in modeling the dissociative adsorption of H2 on Cu(100) DOI : 10.1021/jp4118634
2012
Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solution DOI : 10.1007/s00214-012-1240-9
2010
Erratum: Structure and spectromagnetic properties of the superoxide radical adduct of the DMPO in water: Elucidation by theoretical investigations (Journal of Physical Chemistry B (2010) 114 (11794)) DOI : 10.1021/jp109017k
2010
Viscosity of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid from equilibrium and nonequilibrium molecular dynamics DOI : 10.1039/b918191a
2010
Structural and atoms-in-molecules analysis of hydrogen-bond network around nitroxides in liquid water DOI : 10.1063/1.3478999
2010
Structure and spectromagnetic properties of the superoxide radical adduct of DMPO in water: Elucidation by theoretical investigations DOI : 10.1021/jp1033307
2009
Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution DOI : 10.1021/jp906828v
2009
Quantitative evaluation of the aqueous dihydronitroxide nitrogen hyperfine coupling constant from QM/MM//MD computations DOI : 10.1016/j.theochem.2008.06.010
2008
Prediction of nitroxide hyperfine coupling constants in solution from combined nanosecond scale simulations and quantum computations DOI : 10.1063/1.2939121
2007
Electronic basis of the comparable hydrogen bond properties of small H 2CO/(H2O)n and H2NO/(H 2O)n systems (n = 1, 2) DOI : 10.1021/jp075136z

Teaching

Process Design

Course Director

Industrial Process Modeling

Course Director

Elective Course Period (October and January)

Course Director

Process Design

Course Director

Convective transport: characterization based on residence time distribution. Analogy and coupling of mass and heat transfer. Drying. Absorption of air pollutants and catalytic reactors. Precipitation of pigment powders. Polymerization. Lab exercise on the drying of a food product. Visit to a production facility. Case studies in mini-projects.

Chemistry/Process Engineering

Lecturer

Chemistry Section: Atomic theory, the mole, chemical reactions, chemical kinetics (0th, 1st, and 2nd orders + half-life) pH, acids and bases, nomenclature in organic chemistry Biofuels and natural gas Process Engineering Section: Definition and fields of application of process engineering. An initial example of a process: urban water treatment (drinking water production and wastewater treatment). Concept of material balances in processes. Sensors: overview of technologies commonly used in energy (and for chemical processes). Heat exchangers: technology and introduction to sizing. Binary distillation: overview of the sizing process (thermodynamic aspects and mass transfer phenomena) and concepts in column technology. Chemical reactors: connection to chemical kinetics, writing material and heat balances for ideal reactors, concepts of sizing and optimization. A second example of an industrial sector: the nuclear fuel cycle.

Technical Summary - Course

Lecturer

Here are a few examples of topics: - Electric vehicles - Fuel cells - Intellectual property strategy - Hospital waste treatment - Gas transportation, distribution, and storage - Compressed air systems - Onboard air conditioning - Flue gas desulfurization processes - Cleanroom design Much of the work is done outside of class hours. Topics are chosen based on the students’ home companies, sometimes at the companies’ request if the topic is appropriate.

Technical Summary - Project

Course Director

Processes and Energy (P&E) track

Course Director

Course Schedule: The objectives of the personal project preparation periods are to gain hands-on experience with the current scope and equipment of the process industries, and—through industry lectures—to understand the skills, organizational structures, and ways of thinking that drive their progress. These sessions are structured around four modules spread over two weeks: - 2A - Raising awareness of the challenges to be addressed: energy, water, health, nutrition, the environment, and globalization—followed by three weeks of training - 3A - fundamentals of process design, innovative processes, and change management in industrial companies. At the same time, students prepare technology watch reports—CO₂ capture in oxy-combustion, hydrogen and microalgae; challenges and limitations of ethanol production from wheat; impacts of incinerating new types of waste; new catalytic converters, etc. The personal project, running from November through June, challenges students to produce original work addressing real-world industrial needs at a major company in one of the sectors mentioned above. Topics are carefully selected in consultation with the student. The project is supervised by an engineer from the company, with guidance from researchers in the School’s Department of Energy and Process Engineering. 2-week introductory session in 2A and early October in 3A: “Major Issues”; skills: “Challenges of the process industry in a PEVD”; “Elective Field Trip”; October of the 3A year: “Fundamentals and Language of Processes”; practical skills: “General knowledge of the design, operation, and optimization—economic, energy, and exergetic—of processes and their basic building blocks”; October, 3A: “21st-Century Processes”; Practical Skills: “Overview of the Implementation of New Processes: Energy Decarbonization, CO₂ as a Raw Material, Plasma Processes, Batteries and Heat Pumps, Nanostructured Media, Biorefinery”; October 3A: “Change Management”; expertise: “Methods and tools for the development, management, and improvement of processes: Industrial risk management, Life Cycle Assessment, Environmental Engineering, Industrial Ecology, Industrialization, and industrial enterprises. Process modification. Business ethics"" Some representative elective topics covered in recent years: Optimization of a CO2 capture process: exergetic study, AIR LIQUIDE; Improvement of a biotechnological process for manufacturing an antibiotic, SANOFI-AVENTIS; Optimization of manufacturing times for cosmetic products, L’OREAL; Valorization of ametallurgical byproduct as a raw material, ERAMET; Development and industrialization of a new technical ceramic, IMERYS; Design of a rapid hydrogen tank filling procedure, AIR LIQUIDE; Water policyGroup water policy SAINT-GOBAIN Industrialization and optimization of an onboard cryogenic process AIR LIQUIDE Industrial and regional ecology in the PACA region Ecologie Industrielle Conseil Development of a new offering for individualized heating costs GDF-Suez Selected career paths/positions: Marianne Julien (P86) Energy optimization of oxygen production, then HR Director, Director of Industrial IT, Director of Energy Market Intelligence, Director Air Liquide’s Horizon Hydrogen Energy Program, Carole Le Gall (P89, CM92) Director of ADEME, then Director of CSTB, Jonathan Macron (P05) Technical Manager at Air Liquide, Marie Bessières (P07) Research Engineer in Biomass Gasification at GDF Suez, Benjamin Gauvrit (P08) International Logistics Engineer at L’Oréal, François Deroux (P09) Innovation Manager at Imerys, Olivia Pessinet (P09) Engineer in the QHSE Department at Saint-Gobain.

PhD supervision

2021 Molecular self-assembly in van der Waals solids, applications to planetology and energy transport and storage GASSIES Nicolas
2020 Study of the g3 gas mixture for replacing SF6 in high-voltage electrical equipment - thermodynamic behavior and long-term stability. EL KINAOUI Driss
2019 Modeling for solvent selection for biorefinery applications MIYAZAKI Gabrielly
2019 Molecular simulation of vapor-liquid equilibria for acid gas absorption in solvents POLAT Hüsamettin
2017 Thermodynamic study of complex systems containing gas, water, and electrolytes: application to underground gas storage CHABAB Salaheddine
2016 Prediction of thermophysical properties of next-generation refrigerants FAUVE Rémi