| Year |
Citation |
Score |
| 2022 |
Belin B, Yiannourakou M, Lachet V, Rousseau B. Modeling Method for Semicrystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties. The Journal of Physical Chemistry. B. PMID 36374206 DOI: 10.1021/acs.jpcb.2c04571 |
0.497 |
|
| 2020 |
Takoukam-Takoundjou C, Bourasseau E, Rushton MJD, Lachet V. Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U Pu O. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 32: 505702. PMID 32990265 DOI: 10.1088/1361-648X/Abace3 |
0.362 |
|
| 2020 |
Takoukam-Takoundjou C, Bourasseau E, Lachet V. Study of thermodynamic properties of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulations Journal of Nuclear Materials. 534: 152125. DOI: 10.1016/J.Jnucmat.2020.152125 |
0.455 |
|
| 2019 |
Yiannourakou M, Ungerer P, Lachet V, Rousseau B, Teuler J. United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations Fluid Phase Equilibria. 481: 28-43. DOI: 10.1016/J.Fluid.2018.07.001 |
0.636 |
|
| 2019 |
Roguet E, Akhan K, Brusselle-Dupend N, Le Corre V, Sidhom M, Cangemi L, Moreaud M, Clavier G, Lachet V, Rousseau B. Investigation of the 3D crystalline network impact on the elastic properties of Semi-Crystalline Polymers from a multi-scale modelling approach Computational Materials Science. 167: 77-84. DOI: 10.1016/J.Commatsci.2019.05.006 |
0.527 |
|
| 2018 |
Steinmetz D, Creton B, Lachet V, Rousseau B, Nieto-Draghi C. Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models. Journal of Chemical Theory and Computation. PMID 29906108 DOI: 10.1021/Acs.Jctc.8B00357 |
0.63 |
|
| 2018 |
Creton B, Nieto-Draghi C, de Bruin T, Lachet V, El Ahmar E, Valtz A, Coquelet C, Lasala S, Privat R, Jaubert J. Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: Measurements and modelling Fluid Phase Equilibria. 461: 84-100. DOI: 10.1016/J.Fluid.2017.12.036 |
0.574 |
|
| 2017 |
Clavier G, Desbiens N, Bourasseau E, Lachet V, Brusselle-Dupend N, Rousseau B. Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods Molecular Simulation. 43: 1413-1422. DOI: 10.1080/08927022.2017.1313418 |
0.639 |
|
| 2017 |
Xu X, Privat R, Jaubert J, Lachet V, Creton B. Phase equilibrium of CCS mixtures: Equation of state modeling and Monte Carlo simulation The Journal of Supercritical Fluids. 119: 169-202. DOI: 10.1016/J.Supflu.2016.09.013 |
0.509 |
|
| 2017 |
Fauve R, Guichet X, Lachet V, Ferrando N. Prediction of H2S solubility in aqueous NaCl solutions by molecular simulation Journal of Petroleum Science and Engineering. 157: 94-106. DOI: 10.1016/J.Petrol.2017.07.003 |
0.448 |
|
| 2017 |
Corvisier J, Hajiw M, Ahmar EE, Coquelet C, Sterpenich J, Privat R, Jaubert J, Ballerat-Busserolles K, Coxam J, Cézac P, Contamine F, Serin J, Lachet V, Creton B, Parmentier M, et al. Simulations of the Impact of Co-injected Gases on CO2 Storage, the SIGARRR Project: Processes and Geochemical Approaches for Gas-water-Salt Interactions Modeling Energy Procedia. 114: 3322-3334. DOI: 10.1016/J.Egypro.2017.03.1464 |
0.427 |
|
| 2016 |
Orozco GA, Lachet V, Mackie AD. Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions. The Journal of Physical Chemistry. B. 120: 13136-13143. PMID 27966955 DOI: 10.1021/Acs.Jpcb.6B09819 |
0.442 |
|
| 2016 |
Trinh TK, Passarello JP, de Hemptinne JC, Lugo R, Lachet V. A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation. The Journal of Chemical Physics. 144: 124902. PMID 27036474 DOI: 10.1063/1.4944068 |
0.43 |
|
| 2015 |
Lachet V, Teuler JM, Rousseau B. Classical force field for hydrofluorocarbon molecular simulations. Application to the study of gas solubility in poly(vinylidene fluoride). The Journal of Physical Chemistry. A. 119: 140-51. PMID 25479370 DOI: 10.1021/Jp506895P |
0.672 |
|
| 2015 |
Sarrasin F, Memari P, Klopffer MH, Lachet V, Taravel Condat C, Rousseau B, Espuche E. Influence of high spressures on CH4, CO2 and H2S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms Journal of Membrane Science. 490: 380-388. DOI: 10.1016/J.Memsci.2015.04.040 |
0.649 |
|
| 2014 |
Neyt JC, Wender A, Lachet V, Ghoufi A, Malfreyt P. Quantitative Predictions of the Interfacial Tensions of Liquid-Liquid Interfaces through Atomistic and Coarse Grained Models. Journal of Chemical Theory and Computation. 10: 1887-99. PMID 26580519 DOI: 10.1021/Ct500053C |
0.396 |
|
| 2014 |
Neyt JC, Wender A, Lachet V, Ghoufi A, Malfreyt P. Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions. The Journal of Chemical Physics. 139: 024701. PMID 23862953 DOI: 10.1063/1.4811679 |
0.458 |
|
| 2014 |
Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V. Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 69: 833-849. DOI: 10.2516/Ogst/2013144 |
0.536 |
|
| 2014 |
Corvisier J, El-Ahmar E, Coquelet C, Sterpenich J, Privat R, Jaubert JN, Ballerat-Busserolles K, Coxam JY, Cézac P, Contamine F, Serin JP, Lachet V, Creton B, Parmentier M, Blanc P, et al. Simulations of the impact of co-injected gases on CO2 storage, the SIGARRR project: First results on water-gas interactions modeling Energy Procedia. 63: 3160-3171. DOI: 10.1016/J.Egypro.2014.11.341 |
0.406 |
|
| 2014 |
Neyt JC, Wender A, Lachet V, Szymczyk A, Ghoufi A, Malfreyt P. How does the electronic continuum model perform in the prediction of the surface tension of salt solutions Chemical Physics Letters. 595: 209-213. DOI: 10.1016/J.Cplett.2014.02.014 |
0.338 |
|
| 2014 |
Creton B, de Bruin T, Le Roux D, Duchet-Suchaux P, Lachet V. Impact of Associated Gases on Equilibrium and Transport Properties of a $$\mathrm{CO}_{2}$$ CO 2 Stream: Molecular Simulation and Experimental Studies International Journal of Thermophysics. 35: 256-276. DOI: 10.1007/S10765-014-1592-6 |
0.521 |
|
| 2013 |
Orozco GA, Lachet V, Nieto-Draghi C, Mackie AD. A Transferable Force Field for Primary, Secondary, and Tertiary Alkanolamines. Journal of Chemical Theory and Computation. 9: 2097-103. PMID 26583556 DOI: 10.1021/Ct301098S |
0.439 |
|
| 2013 |
Neyt JC, Wender A, Lachet V, Ghoufi A, Malfreyt P. Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models. Physical Chemistry Chemical Physics : Pccp. 15: 11679-90. PMID 23752676 DOI: 10.1039/C3Cp50904D |
0.361 |
|
| 2013 |
Ferrando N, Gedik I, Lachet V, Pigeon L, Lugo R. Prediction of phase equilibrium and hydration free energy of carboxylic acids by Monte Carlo simulations. The Journal of Physical Chemistry. B. 117: 7123-32. PMID 23697338 DOI: 10.1021/Jp401251W |
0.433 |
|
| 2013 |
Memari P, Lachet V, Rousseau B. Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 70: 227-235. DOI: 10.2516/Ogst/2012074 |
0.625 |
|
| 2013 |
Orozco GA, Lachet V, Mackie AD. A molecular simulation study of aqueous solutions of amines and alkanolamines: mixture properties and structural analysis Molecular Simulation. 40: 123-133. DOI: 10.1080/08927022.2013.845297 |
0.394 |
|
| 2013 |
Neyt J, Wender A, Lachet V, Malfreyt P. Determination of the surface tension of mixtures with molecular simulation Matec Web of Conferences. 3: 01059. DOI: 10.1051/MATECCONF/20130301059 |
0.354 |
|
| 2013 |
Ferrando N, Gedik I, Lachet V, Pigeon L, Lugo R. Prediction of phase equilibrium and hydration free energy of carboxylic acids by Monte Carlo simulations Journal of Physical Chemistry B. 117: 7123-7132. DOI: 10.1021/jp401251w |
0.327 |
|
| 2013 |
Sterpenich J, Dubessy J, Pironon J, Renard S, Caumon MC, Randi A, Jaubert JN, Favre E, Roizard D, Parmentier M, Azaroual M, Lachet V, Creton B, Parra T, El Ahmar E, et al. Role of impurities on CO2 injection: Experimental and numerical simulations of thermodynamic properties of water-salt-gas mixtures (CO 2 +co-injected gases) under geological storage conditions Energy Procedia. 37: 3638-3645. DOI: 10.1016/J.Egypro.2013.06.257 |
0.434 |
|
| 2012 |
Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V. Transferable force field for equilibrium and transport properties in linear and branched monofunctional and multifunctional amines. II. Secondary and tertiary amines. The Journal of Physical Chemistry. B. 116: 6193-202. PMID 22551443 DOI: 10.1021/Jp302972P |
0.491 |
|
| 2012 |
Ferrando N, Lachet V, Boutin A. Transferable force field for carboxylate esters: application to fatty acid methylic ester phase equilibria prediction. The Journal of Physical Chemistry. B. 116: 3239-48. PMID 22369235 DOI: 10.1021/Jp212060U |
0.642 |
|
| 2012 |
Garcia B, Billiot J, Rouchon V, Mouronval G, Lescanne M, Lachet V, Aimard N. A Geochemical Approach for Monitoring a CO2Pilot Site: Rousse, France. A Major gases, CO2-Carbon Isotopes and Noble Gases Combined Approach Oil & Gas Science and Technology – Revue D’Ifp Energies Nouvelles. 67: 341-353. DOI: 10.2516/Ogst/2011154 |
0.321 |
|
| 2012 |
Neyt J, Wender A, Lachet V, Malfreyt P. Modeling the Pressure Dependence of Acid Gas +n-Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations. The Journal of Physical Chemistry C. 116: 10563-10572. DOI: 10.1021/Jp212004C |
0.582 |
|
| 2012 |
Memari P, Lachet V, Klopffer MH, Flaconnèche B, Rousseau B. Gas mixture solubilities in polyethylene below its melting temperature: Experimental and molecular simulation studies Journal of Membrane Science. 390: 194-200. DOI: 10.1016/J.Memsci.2011.11.035 |
0.667 |
|
| 2012 |
Lachet V, Creton B, Bruin TD, Bourasseau E, Desbiens N, Wilhelmsen O, Hammer M. Equilibrium and transport properties of CO2 + N2O and CO2 + NO mixtures: Molecular simulation and equation of state modelling study Fluid Phase Equilibria. 322: 66-78. DOI: 10.1016/J.Fluid.2012.03.011 |
0.526 |
|
| 2011 |
Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V. Transferable force field for equilibrium and transport properties in linear, branched, and bifunctional amines I. Primary amines. The Journal of Physical Chemistry. B. 115: 14617-25. PMID 22034922 DOI: 10.1021/Jp207601Q |
0.492 |
|
| 2011 |
Ferrando N, Lachet V, Pérez-Pellitero J, Mackie AD, Malfreyt P, Boutin A. A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers. The Journal of Physical Chemistry. B. 115: 10654-64. PMID 21800821 DOI: 10.1021/Jp203278T |
0.684 |
|
| 2011 |
Neyt JC, Wender A, Lachet V, Malfreyt P. Prediction of the temperature dependence of the surface tension of SO2, N2, O2, and Ar by Monte Carlo molecular simulations. The Journal of Physical Chemistry. B. 115: 9421-30. PMID 21711018 DOI: 10.1021/Jp204056D |
0.458 |
|
| 2011 |
Biscay F, Ghoufi A, Lachet V, Malfreyt P. Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations The Journal of Physical Chemistry C. 115: 8670-8683. DOI: 10.1021/Jp1117213 |
0.462 |
|
| 2011 |
El Ahmar E, Creton B, Valtz A, Coquelet C, Lachet V, Richon D, Ungerer P. Thermodynamic study of binary systems containing sulphur dioxide: Measurements and molecular modelling Fluid Phase Equilibria. 304: 21-34. DOI: 10.1016/J.Fluid.2011.02.008 |
0.76 |
|
| 2010 |
Ferrando N, Lachet V, Boutin A. Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation. The Journal of Physical Chemistry. B. 114: 8680-8. PMID 20540589 DOI: 10.1021/Jp1031724 |
0.706 |
|
| 2010 |
Creton B, de Bruin T, Lachet V, Nieto-Draghi C. Extension of a charged anisotropic united atoms model to polycyclic aromatic compounds. The Journal of Physical Chemistry. B. 114: 6522-30. PMID 20420410 DOI: 10.1021/Jp101649G |
0.407 |
|
| 2010 |
Biscay F, Ghoufi A, Lachet V, Malfreyt P. Monte Carlo simulations of the pressure dependence of the water-acid gas interfacial tensions. The Journal of Physical Chemistry. B. 113: 14277-90. PMID 19803493 DOI: 10.1021/Jp906953A |
0.484 |
|
| 2010 |
Memari P, Lachet V, Rousseau B. Molecular simulations of the solubility of gases in polyethylene below its melting temperature Polymer. 51: 4978-4984. DOI: 10.1016/J.Polymer.2010.08.020 |
0.628 |
|
| 2010 |
Ferrando N, Defiolle D, Lachet V, Boutin A. Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling Fluid Phase Equilibria. 299: 132-140. DOI: 10.1016/J.Fluid.2010.09.020 |
0.634 |
|
| 2009 |
Biscay F, Ghoufi A, Lachet V, Malfreyt P. Monte Carlo calculation of the methane-water interfacial tension at high pressures. The Journal of Chemical Physics. 131: 124707. PMID 19791912 DOI: 10.1063/1.3236390 |
0.466 |
|
| 2009 |
Biscay F, Ghoufi A, Lachet V, Malfreyt P. Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA). Physical Chemistry Chemical Physics : Pccp. 11: 6132-47. PMID 19606323 DOI: 10.1039/B823295D |
0.423 |
|
| 2009 |
Biscay F, Ghoufi A, Goujon F, Lachet V, Malfreyt P. Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects? The Journal of Chemical Physics. 130: 184710. PMID 19449946 DOI: 10.1063/1.3132708 |
0.376 |
|
| 2009 |
Ferrando N, Lachet V, Teuler JM, Boutin A. Transferable force field for alcohols and polyalcohols. The Journal of Physical Chemistry. B. 113: 5985-95. PMID 19344171 DOI: 10.1021/Jp810915Z |
0.635 |
|
| 2009 |
Lachet V, de Bruin T, Ungerer P, Coquelet C, Valtz A, Hasanov V, Lockwood F, Richon D. Thermodynamic behavior of the CO2+SO2 mixture: Experimental and Monte Carlo simulation studies Energy Procedia. 1: 1641-1647. DOI: 10.1016/J.Egypro.2009.01.215 |
0.756 |
|
| 2008 |
Bourasseau E, Lachet V, Desbiens N, Maillet JB, Teuler JM, Ungerer P. Thermodynamic behavior of the CO2 + NO2/N2O4 mixture: a Monte Carlo simulation study. The Journal of Physical Chemistry. B. 112: 15783-92. PMID 19367990 DOI: 10.1021/Jp8068255 |
0.8 |
|
| 2008 |
Biscay F, Ghoufi A, Goujon F, Lachet V, Malfreyt P. Surface tensions of linear and branched alkanes from Monte Carlo simulations using the anisotropic united atom model. The Journal of Physical Chemistry. B. 112: 13885-97. PMID 18847235 DOI: 10.1021/Jp806127J |
0.418 |
|
| 2008 |
Ghoufi A, Goujon F, Lachet V, Malfreyt P. Expressions for local contributions to the surface tension from the virial route. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 031601. PMID 18517389 DOI: 10.1103/Physreve.77.031601 |
0.343 |
|
| 2008 |
Ghoufi A, Goujon F, Lachet V, Malfreyt P. Multiple histogram reweighting method for the surface tension calculation. The Journal of Chemical Physics. 128: 154718. PMID 18433269 DOI: 10.1063/1.2904460 |
0.475 |
|
| 2008 |
Ghoufi A, Goujon F, Lachet V, Malfreyt P. Surface tension of water and acid gases from Monte Carlo simulations. The Journal of Chemical Physics. 128: 154716. PMID 18433267 DOI: 10.1063/1.2904458 |
0.429 |
|
| 2007 |
Nichita DV, Broseta D, Hemptinne JCd, Lachet V. Efficient Phase Equilibrium Calculation for Compositional Simulation: The Direct Reduced Flash Petroleum Science and Technology. 25: 315-342. DOI: 10.1081/Lft-200063057 |
0.416 |
|
| 2007 |
Ungerer P, Nieto-Draghi C, Lachet V, Wender A, Lella Ad, Boutin A, Rousseau B, Fuchs AH. Molecular simulation applied to fluid properties in the oil and gas industry Molecular Simulation. 33: 287-304. DOI: 10.1080/08927020701245509 |
0.796 |
|
| 2007 |
Ungerer P, Nieto-Draghi C, Rousseau B, Ahunbay G, Lachet V. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions Journal of Molecular Liquids. 134: 71-89. DOI: 10.1016/J.Molliq.2006.12.019 |
0.773 |
|
| 2007 |
Faure F, Rousseau B, Lachet V, Ungerer P. Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts Fluid Phase Equilibria. 261: 168-175. DOI: 10.1016/J.Fluid.2007.07.032 |
0.733 |
|
| 2006 |
Ungerer P, Lachet V, Tavitian B. Applications of Molecular Simulation in Oil and Gas Production and Processing Oil & Gas Science and Technology - Revue De L'Ifp. 61: 387-403. DOI: 10.2516/Ogst:2006040A |
0.737 |
|
| 2005 |
Ahunbay MG, Perez-Pellitero J, Contreras-Camacho RO, Teuler JM, Ungerer P, Mackie AD, Lachet V. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons. The Journal of Physical Chemistry. B. 109: 2970-6. PMID 16851311 DOI: 10.1021/Jp045474P |
0.695 |
|
| 2004 |
Contreras-Camacho RO, Ungerer P, Ahunbay MG, Lachet V, Perez-Pellitero J, Mackie AD. Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. 2. Alkylbenzenes and Styrene The Journal of Physical Chemistry B. 108: 14115-14123. DOI: 10.1021/Jp048692R |
0.653 |
|
| 2004 |
Ahunbay MG, Kranias S, Lachet V, Ungerer P. Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation Fluid Phase Equilibria. 224: 73-81. DOI: 10.1016/J.Fluid.2004.06.053 |
0.704 |
|
| 1999 |
Lachet V, Boutin A, Tavitian B, Fuchs AH. Molecular Simulation ofp-Xylene andm-Xylene Adsorption in Y Zeolites. Single Components and Binary Mixtures Study Langmuir. 15: 8678-8685. DOI: 10.1021/La990305V |
0.755 |
|
| 1998 |
Lachet V, Boutin A, Tavitian B, Fuchs AH. Computational Study ofp-Xylene/m-Xylene Mixtures Adsorbed in NaY Zeolite The Journal of Physical Chemistry B. 102: 9224-9233. DOI: 10.1021/Jp980946J |
0.741 |
|
| 1997 |
Lachet V, Boutin A, Tavitian B, Fuchs AH. Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites Faraday Discussions. 106: 307-323. DOI: 10.1039/A701490B |
0.755 |
|
| 1996 |
Lachet V, Boutin A, Pellenq RJ, Nicholson D, Fuchs AH. Molecular Simulation Study of the Structural Rearrangement of Methane Adsorbed in Aluminophosphate AlPO4-5 The Journal of Physical Chemistry. 100: 9006-9013. DOI: 10.1021/Jp953393A |
0.76 |
|
| Show low-probability matches. |