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Results: 1-12 |
Results: 12
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
Authors: Delhommelle, J Millie, P
Citation: J. Delhommelle et P. Millie, Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation, MOLEC PHYS, 99(8), 2001, pp. 619-625
Configurational temperature thermostat for fluids undergoing shear flow: application to liquid chlorine
Authors: Delhommelle, J Evans, DJ
Citation: J. Delhommelle et Dj. Evans, Configurational temperature thermostat for fluids undergoing shear flow: application to liquid chlorine, MOLEC PHYS, 99(21), 2001, pp. 1825-1829
Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear
Authors: Delhommelle, J Evans, DJ
Citation: J. Delhommelle et Dj. Evans, Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear, J CHEM PHYS, 115(1), 2001, pp. 43-49
Configurational temperature profile in confined fluids. I. Atomic fluid
Authors: Delhommelle, J Evans, DJ
Citation: J. Delhommelle et Dj. Evans, Configurational temperature profile in confined fluids. I. Atomic fluid, J CHEM PHYS, 114(14), 2001, pp. 6229-6235
Configurational temperature profile in confined fluids. II. Molecular fluids
Authors: Delhommelle, J Evans, DJ
Citation: J. Delhommelle et Dj. Evans, Configurational temperature profile in confined fluids. II. Molecular fluids, J CHEM PHYS, 114(14), 2001, pp. 6236-6241
Derivation of an optimized potential model for phase equilibria (OPPE) forsulfides and thiols
Authors: Delhommelle, J Tschirwitz, C Ungerer, P Granucci, G Millie, P Pattou, D Fuchs, AH
Citation: J. Delhommelle et al., Derivation of an optimized potential model for phase equilibria (OPPE) forsulfides and thiols, J PHYS CH B, 104(19), 2000, pp. 4745-4753
On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S- pentane mixture
Authors: Delhommelle, J Millie, P Fuchs, AH
Citation: J. Delhommelle et al., On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S- pentane mixture, MOLEC PHYS, 98(22), 2000, pp. 1895-1905
Optimization of the anisotropic united atoms intermolecular potential for n-alkanes
Authors: Ungerer, P Beauvais, C Delhommelle, J Boutin, A Rousseau, B Fuchs, AH
Citation: P. Ungerer et al., Optimization of the anisotropic united atoms intermolecular potential for n-alkanes, J CHEM PHYS, 112(12), 2000, pp. 5499-5510
Molecular simulation of vapour-liquid coexistence curves for hydrogen sulfide-alkane and carbon dioxide-alkane mixtures
Authors: Delhommelle, J Boutin, A Fuchs, AH
Citation: J. Delhommelle et al., Molecular simulation of vapour-liquid coexistence curves for hydrogen sulfide-alkane and carbon dioxide-alkane mixtures, MOL SIMULAT, 22(6), 1999, pp. 351-368
Monte Carlo simulations of squalane in the Gibbs ensemble
Authors: Neubauer, B Delhommelle, J Boutin, A Tavitian, B Fuchs, AH
Citation: B. Neubauer et al., Monte Carlo simulations of squalane in the Gibbs ensemble, FLU PH EQUI, 155(2), 1999, pp. 167-176
A new method for deriving atomic charges and dipoles for n-alkanes: investigation of transferability and geometry dependence
Authors: Delhommelle, J Granucci, G Brenner, V Millie, P Boutin, A Fuchs, AH
Citation: J. Delhommelle et al., A new method for deriving atomic charges and dipoles for n-alkanes: investigation of transferability and geometry dependence, MOLEC PHYS, 97(10), 1999, pp. 1117-1128
Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures
Authors: Delhommelle, J Boutin, A Tavitian, B Mackie, AD Fuchs, AH
Citation: J. Delhommelle et al., Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures, MOLEC PHYS, 96(10), 1999, pp. 1517-1524
Risultati: 1-12 |