@misc{gibbs_9.7.6_2024,
	address = {France},
	title = {Gibbs 9.7.6},
	publisher = {IFP Energies Nouvelles, Rueil-Malmaison & Université Paris Sud, CNRS},
	year = {2024},
}
@article{doi:10.1063/1.481116,
author = {Ungerer,Philippe  and Beauvais,Christèle  and Delhommelle,Jérôme  and Boutin,Anne  and Rousseau,Bernard  and Fuchs,Alain H. },
title = {Optimization of the anisotropic united atoms intermolecular potential for n-alkanes},
journal = {The Journal of Chemical Physics},
volume = {112},
number = {12},
pages = {5499-5510},
year = {2000},
doi = {10.1063/1.481116},
URL = {https://doi.org/10.1063/1.481116
},
}

@article{doi:10.1063/1.1537245,
author = {Bourasseau,Emeric  and Haboudou,Mehalia  and Boutin,Anne  and Fuchs,Alain H.  and Ungerer,Philippe },
title = {New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties},
journal = {The Journal of Chemical Physics},
volume = {118},
number = {7},
pages = {3020-3034},
year = {2003},
doi = {10.1063/1.1537245},
URL = {https://doi.org/10.1063/1.1537245
}
}

@article{doi:10.1080/08927029708024135,
author = { Allan D.   Mackie  and  Bernard   Tavitian  and  Anne   Boutin  and  Alain H.   Fuchs },
title = {Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation},
journal = {Molecular Simulation},
volume = {19},
number = {1},
pages = {1-15},
year  = {1997},
publisher = {Taylor & Francis},
doi = {10.1080/08927029708024135},
URL = {https://doi.org/10.1080/08927029708024135
},
abstract = {Abstract We report molecular simulations of methane–alkane mixtures using the Gibbs ensemble technique combined with the configurational-bias Monte Carlo method. The intermolecular interactions are modeled using both the united atom model with parameters proposed by Smit et al. and the anisotropic united atom model by Toxvaerd. Liquid-vapour phase diagrams are calculated for methane-n-pentane and methane-n-dodecane mixtures using these two potential models and compared with experimental results.}
}

@article{B104150A,
author ="Lagache, M. and Ungerer, P. and Boutin, A. and Fuchs, A. H.",
title  ="Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2001",
volume  ="3",
issue  ="19",
pages  ="4333-4339",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/B104150A",
url  ="http://dx.doi.org/10.1039/B104150A",
abstract  ="We compute second order derivatives of the Gibbs energy by Monte Carlo simulation in the isobaric–isothermal ensemble for fluids made of rigid and flexible molecules and test the accuracy of the simple interactions potential. The thermal expansivity and the isothermal compressibility can be calculated directly during a simulation run. The total heat capacity is obtained as the sum of the residual heat capacity computed using the fluctuation method and the ideal heat capacity{,} which cannot be determined by Monte Carlo simulation and must be taken from experimental data. The Joule–Thomson coefficient is obtained by the combined use of thermal expansivity and total heat capacity. The fluctuation method proves to converge very well, with limitation at low pressure for the Joule–Thomson coefficient. The fluctuation method has been extensively tested on pure light hydrocarbons (methane ethane and butane) in the vapour and liquid states. In the case of methane, we used a united atom Lennard-Jones potential. Detailed comparison with experimental heat capacities, volumetric properties and Joule–Thomson coefficients at pressures up to 100 MPa showed excellent agreement. The inversion of the Joule–Thomson effect is predicted with an excellent accuracy. In the case of ethane and n-butane{,} we used an anisotropic united atoms potential. Comparison with experimental data available up to 10 MPa shows that ethane properties are well predicted. For n-butane derivative properties have been determined in the gas and in the liquid state with good agreement in both phases. Finally, tests made on a methane–ethane system at pressures up to 100 MPa show that the fluctuation method can be extended to mixtures without any further complication."
}

@article{doi:10.1080/08927020290018723,
author = { Emeric   Bourasseau  and  Philippe   Ungerer  and  Anne   Boutin  and  Alain H.   Fuchs },
title = {Monte Carlo simulation of branched alkanes and long chain n -alkanes with anisotropic united atoms intermolecular potential},
journal = {Molecular Simulation},
volume = {28},
number = {4},
pages = {317-336},
year  = {2002},
publisher = {Taylor & Francis},
doi = {10.1080/08927020290018723},
URL = {https://doi.org/10.1080/08927020290018723},
abstract = { The anisotropic united atoms potential for linear alkanes proposed by Ungerer (J. Chem. Phys. , 112 , 5499, 2000), called AUA4, has been used to predict several equilibrium properties (vapour pressure, vaporisation enthalpies, and liquid densities) of alkanes by Gibbs ensemble Monte Carlo simulation. In order to extend the potential to branched alkanes, potential parameters for the CH group have been determined by optimisation on the basis of equilibrium properties of isobutane, keeping the same parameters as AUA4 for the CH 3 groups. The resulting CH parameters form a regular sequence with those previously determined for CH 3 and CH 2 groups, so that a physically consistent parameter set is obtained. Simulations have been performed at temperatures ranging from 450 to 800 u K for long n -alkanes (C20, C25 and C30) and from 350 to 450 u K for four heptane isomers (n -heptane, 2-methylhexane, 2,4-dimethylpentane and 2-ethylpentane). In order to achieve internal relaxation of long chains with a good efficiency, a specific Monte Carlo move was used in which a united atom is rotated around its nearest neighbours. Equilibrium properties of long chain alkanes are well predicted, and small differences between heptane isomers are represented with a good accuracy. It is concluded that the AUA4 potential shows an interesting degree of transferability. }
}

@article{doi:10.1021/jp1031724,
author = {Ferrando, Nicolas and Lachet, Véronique and Boutin, Anne},
title = {Monte Carlo Simulations of Mixtures Involving Ketones and Aldehydes by a Direct Bubble Pressure Calculation},
journal = {The Journal of Physical Chemistry B},
volume = {114},
number = {26},
pages = {8680-8688},
year = {2010},
doi = {10.1021/jp1031724},
note ={PMID: 20540589},
URL = {https://doi.org/10.1021/jp1031724
},
abstract = {Ketone and aldehyde molecules are involved in a large variety of industrial applications. Because they are mainly present mixed with other compounds, the prediction of phase equilibrium of mixtures involving these classes of molecules is of first interest particularly to design and optimize separation processes. The main goal of this work is to propose a transferable force field for ketones and aldehydes that allows accurate molecular simulations of not only pure compounds but also complex mixtures. The proposed force field is based on the anisotropic united-atoms AUA4 potential developed for hydrocarbons, and it introduces only one new atom, the carbonyl oxygen. The Lennard-Jones parameters of this oxygen atom have been adjusted on saturated thermodynamic properties of both acetone and acetaldehyde. To simulate mixtures, Monte Carlo simulations are carried out in a specific pseudoensemble which allows a direct calculation of the bubble pressure. For polar mixtures involved in this study, we show that this approach is an interesting alternative to classical calculations in the isothermal−isobaric Gibbs ensemble. The pressure−composition diagrams of polar + polar and polar + nonpolar binary mixtures are well reproduced. Mutual solubilities as well as azeotrope location, if present, are accurately predicted without any empirical binary interaction parameters or readjustment. Such result highlights the transferability of the proposed force field, which is an essential feature toward the simulation of complex oxygenated mixtures of industrial interest. }
}