Molecular dynamics of confined fluids: equilibrium and transport properties

• Grant number: 18/02713-8
• Support Opportunities: Research Grants - Young Investigators Grants
• Duration: February 01, 2019 - January 31, 2024
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Luís Fernando Mercier Franco
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated researchers: Douglas Soares Galvão ; Ioannis Economou ; Marcelo Castier
• Associated grant(s): 22/00503-1 - Molecular simulation of confined fluids for industrial applications, AP.R SPRINT
• Associated scholarship(s): 22/03641-6 - Fuel cells micropores flow via Lattice Bolzmann simulations, BP.IC; 21/10648-4 - New equation of state for mixtures of nonspherical molecules based on statistical mechanics, BP.DR; 21/12493-8 - Self-diffusion of water confined by lipid bilayer calculation, BP.IC; + associated scholarships 21/02076-0 - Nanoconfined fluids derivative properties calculation, BP.IC; 20/13300-6 - Molecular dynamics simulations for studying equilibrium properties of confined mixtures, BP.DD; 20/07236-3 - Study of the methodologies to calculate transport properties in confined media using molecular dynamics, BP.DD; 19/04681-9 - Application of non-equilibrium molecular dynamics simulations to calculate nanoconfined fluid velocity profiles, BP.IC - associated scholarships

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)

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, JUN 24 2020. (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, SEP 15 2019. (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, NOV 1 2020. (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, APR 15 2021. (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, DEC 1 2021. (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, DEC 1 2021. (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, SEP 2021. (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, JUL 28 2020. (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, FEB 15 2020. (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, DEC 10 2020. (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, APR 1 2021. (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, MAR 14 2021. (18/02713-8)