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Molecular dynamics of confined fluids: equilibrium and transport properties


The confinement effect, once neglected in traditional engineering calculations, has gained more and more relevance in the modeling of systems such as petroleum reservoirs, biological cells, electrodes of lithium-air batteries, nanofluidics, among several other applications. The space-time scale in which these confinement phenomena occur challenges an experimental approach to the problem. Moreover, the confinement acts as an external potential that imposes an inhomogeneity in the particule distribution within the pore. These intrinsic features open a singular space formolecular simulation as a very interesting technique to understand mechanisms, as well as to calculate equilibrium and transport properties. The present project intends to nucleate a group dedicated to molecular simulation of these systems in the very core of UNICAMP chemical engineering. (AU)

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Scientific publications (12)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BARTOLOMEU, RODRIGO A. C.; FRANCO, LUIS F. M.. Thermophysical properties of supercritical H-2 from Molecular Dynamics simulations. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 45, n. 33, p. 16372-16380, . (18/02713-8)
ARAUJO, ISA S.; FRANCO, LUIS F. M.. A model to predict adsorption of mixtures coupled with SAFT-VR Mie Equation of state. Fluid Phase Equilibria, v. 496, p. 61-68, . (18/02713-8)
SPERA, MARCELLE B. M.; FRANCO, LUIS F. M.. Surface and confinement effects on the self-diffusion coefficients for methane-ethane mixtures within calcite nanopores. Fluid Phase Equilibria, v. 522, . (13/08293-7, 18/02713-8)
ALYAZIDI, AHMED; FRANCO, LUIS F. M.; ECONOMOU, IOANNIS G.; CASTIER, MARCELO. Modeling confined fluids with the multicomponent potential theory of adsorption and the SAFT-VR Mie equation of state. Fluid Phase Equilibria, v. 534, . (18/02713-8)
DE SOUZA, NATHAN BARROS; LOPES, JOYCE TAVARES; MERCIER FRANCO, LUIS FERNANDO. Thermodynamic perturbation theory coefficients for ellipsoidal molecules. Fluid Phase Equilibria, v. 549, . (18/02713-8)
NOBRE, NATALIA E. L.; FRANCO, LUIS F. M.. Isochoric heat capacity of confined fluids: The effect of pore width. Fluid Phase Equilibria, v. 549, . (18/02713-8)
VICENTINI, RAFAEL; DA SILVA, LEONARDO M.; FRANCO, DEBORA V.; NUNES, WILLIAN G.; FIATES, JULIANE; DOUBEK, GUSTAVO; FRANCO, LUIS F. M.; FREITAS, RENATO G.; FANTINI, CRISTIANO; ZANIN, HUDSON. Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors. JOURNAL OF ENERGY CHEMISTRY, v. 60, p. 279-292, . (17/11958-1, 18/02713-8, 16/25082-8, 14/02163-7, 18/20756-6)
FIATES, JULIANE; ZHANG, YONG; FRANCO, LUIS F. M.; MAGINN, EDWARD J.; DOUBEK, GUSTAVO. Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study. Physical Chemistry Chemical Physics, v. 22, n. 28, p. 15842-15852, . (17/11958-1, 18/02713-8)
LOPES, JOYCE T.; FRANCO, LUIS F. M.. Prediction of isochoric heat capacity: Discrete versus continuous potentials. Fluid Phase Equilibria, v. 506, . (18/02713-8)
BARTOLOMEU, RODRIGO A. C.; LOPES, JOYCE T.; SPERA, MARCELLE B. M.; FRANCO, LUIS F. M.. Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field. JOURNAL OF CHEMICAL AND ENGINEERING DATA, v. 65, n. 12, SI, p. 5735-5742, . (18/02713-8)
GONCALVES, ANDRE F.; FRANCO, LUIS F. M.. On the conversion of the confined ideal gas distribution between the canonical and the grand canonical ensembles. Fluid Phase Equilibria, v. 533, . (18/02713-8)
LOPES, JOYCE T.; ROMANO, FLAVIO; GRELET, ERIC; FRANCO, LUIS F. M.; GIACOMETTI, ACHILLE. Phase behavior of hard cylinders. Journal of Chemical Physics, v. 154, n. 10, . (18/02713-8)

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