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Molecular dynamics of confined fluids: equilibrium and transport properties

Abstract

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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VEICULO: TITULO (DATA)

Scientific publications (24)
(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.; 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)
GONSALVES, ANDRE F.; CASTIER, MARCELO; FRANCO, LUIS F. M.. Capillary condensation: Limitations of the multicomponent potential theory of adsorption (MPTA). Fluid Phase Equilibria, v. 569, p. 8-pg., . (18/02713-8)
AMARAL, MURILO M.; YUKUHIRO, VICTOR Y.; VICENTINI, RAFAEL; PETERLEVITZ, ALFREDO C.; DA SILVA, LEONARDO M.; FERNANDEZ, PABLO; ZANIN, HUDSON. Direct observation of the CO2 formation and C-H consumption of carbon electrode in an aqueous neutral electrolyte supercapacitor by in-situ FTIR and Raman. JOURNAL OF ENERGY CHEMISTRY, v. 71, p. 9-pg., . (16/25082-8, 17/11958-1, 18/20756-6, 20/04431-0, 17/11986-5, 14/02163-7, 18/02713-8, 20/04281-8)
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)
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)
SANTOS, MIRELLA S.; HAMZA, MUHAMMAD; FRANCO, LUIS F. M.; CASTIER, MARCELO; ECONOMOU, IOANNIS G.. Molecular Understanding of Enhanced Hydrocarbon Recovery Processes: Role of Local Self-Diffusion Coefficients of Complex Mixtures. ENERGY & FUELS, v. 36, n. 15, p. 10-pg., . (18/02713-8)
LYRA, EMERSON P.; FRANCO, LUIS F. M.. Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state. Journal of Chemical Physics, v. 157, n. 11, p. 21-pg., . (18/02713-8)
LOPES, JOYCE T.; FRANCO, LUIS F. M.. A possible way to explicitly account for different molecular geometries with an equation of state. JOURNAL OF MOLECULAR LIQUIDS, v. 330, p. 7-pg., . (18/02713-8)
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)
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)
GERMINIANI, LUIZ G. L.; BEPPU, MARISA M.; FRANCO, LUIS F. M.. Densities of the Standard Amino Acids in Aqueous Solutions via Molecular Dynamics Simulations. JOURNAL OF CHEMICAL AND ENGINEERING DATA, v. 67, n. 4, p. 12-pg., . (18/02713-8, 18/20560-4)
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)
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)
SANTOS, ERICK A.; FERNANDES, RODOLFO C.; VICENTINI, RAFAEL; AGUIAR, JOAO PEDRO; DA SILVA, LEONARDO M.; ZANIN, HUDSON. On the electrochemical properties of lithium-sulfur batteries. JOURNAL OF ENERGY STORAGE, v. 71, p. 14-pg., . (18/02713-8, 22/02222-0, 20/04281-8, 14/02163-7, 16/25082-8, 18/20756-6)
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)
LOPES, JOYCE T.; FRANCO, LUIS F. M.. Prediction of isochoric heat capacity: Discrete versus continuous potentials. Fluid Phase Equilibria, v. 506, . (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)
DE SOUZA, NATHAN BARROS; LOPES, JOYCE TAVARES; FRANCO, LUIS FERNANDO MERCIER. Thermodynamic perturbation theory coefficients for hard spherocylinders and cylinders. Fluid Phase Equilibria, v. 561, p. 13-pg., . (21/10648-4, 18/02713-8)
SPERA, MARCELLE B. M.; BRAGA, FLAVIA N.; BARTOLOMEU, RODRIGO A. C.; ECONOMOU, IOANNIS G.; FRANCO, LUIS F. M.. Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane-ethane mixture within calcite. FUEL, v. 325, p. 9-pg., . (13/08293-7, 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, p. 8-pg., . (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)
COELHO, FELIPE M.; FRANCO, LUIS F. M.; FIROOZABADI, ABBAS. Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations. Journal of Physical Chemistry B, v. 127, n. 12, p. 12-pg., . (18/02713-8, 20/13300-6, 21/13068-9)
GONCALVES, ANDRE F.; FRANCO, LUIS F. M.; CASTIER, MARCELO. Adsorption in a centrifugal field: A thermodynamic analysis. Fluid Phase Equilibria, v. 572, p. 10-pg., . (18/02713-8)

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