Molecular dynamics of confined fluids: equilibrium and transport properties

• Grant number: 18/02713-8
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: February 01, 2019
• End date: May 31, 2025
• 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 research grant(s): 22/00503-1 - Molecular simulation of confined fluids for industrial applications, AP.R SPRINT
• Associated scholarship(s): 24/08657-3 - Improvement of an equation of state for nonspherical molecules based on statistical mechanics, BP.IC; 24/08472-3 - Molecular dynamics simulations study on the heat conductivity of confined fluids, BP.IC; 24/08882-7 - Combining rule evaluation for the crossed interaction parameters in molecular-based, equations of state., BP.IC; + associated scholarships 24/05874-3 - Energy transfer in porous media flow: a study via Lattice Boltzmann simulations, BP.IC; 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; 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

(35)

(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)

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)

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)

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., 2023-03-17. (18/02713-8, 20/13300-6, 21/13068-9)

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., 2022-04-14. (18/02713-8, 18/20560-4)

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., 2022-07-13. (21/10648-4, 18/02713-8)

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., 2023-04-24. (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., 2022-10-01. (13/08293-7, 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, JUN 24 2020. (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, JUL 28 2020. (17/11958-1, 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)

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)

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., 2023-11-01. (18/02713-8, 22/02222-0, 20/04281-8, 14/02163-7, 16/25082-8, 18/20756-6)

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)

COSTA, LARISSA FERNANDES; GERMINIANI, LUIZ GUILHERME LOMONACO; FRANCO, LUIS FERNANDO MERCIER. An analysis of the dipalmitoylphosphatidylcholine bilayer gel phases predicted with molecular dynamics simulations using force fields from the GROMOS family. Fluid Phase Equilibria, v. 583, p. 12-pg., 2024-05-06. (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., 2020-12-10. (18/02713-8)

COELHO, FELIPE M.; VINOGRADOV, JAN; DERKSEN, JOS J.; FRANCO, LUIS F. M.. Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes. Journal of Chemical Physics, v. 161, n. 4, p. 16-pg., 2024-07-28. (20/13300-6, 21/13068-9, 18/02713-8)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER; FIROOZABADI, ABBAS. Effect of Salinity on CO₂ Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 11, n. 48, p. 12-pg., 2023-11-15. (20/13300-6, 21/13068-9, 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)

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)

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., 2022-08-01. (16/25082-8, 17/11958-1, 18/20756-6, 20/04431-0, 17/11986-5, 14/02163-7, 18/02713-8, 20/04281-8)

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., 2022-07-19. (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)

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., 2023-02-15. (18/02713-8)

AMANCIO, RODOLFO JOSE; FRANCO, LUIS FERNANDO MERCIER. Thermodynamic perturbation coefficients for confined alkanes via Monte Carlo simulations. Fluid Phase Equilibria, v. 593, p. 9-pg., 2025-01-16. (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., 2021-02-22. (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., 2022-09-21. (18/02713-8)

DE SOUZA, NIKOLAS FERREIRA; PICARD, CYRIL; FRANCO, LUIS FERNANDO MERCIER; COASNE, BENOIT. Thermal Conductivity of a Fluid-Filled Nanoporous Material: Underlying Molecular Mechanisms and the Rattle Effect. Journal of Physical Chemistry B, v. 128, n. 10, p. 12-pg., 2024-03-04. (21/11105-4, 18/02713-8)

POLAT, H. MERT; COELHO, FELIPE M.; VLUGT, THIJS J. H.; FRANCO, LUIS FERNANDO MERCIER; TSIMPANOGIANNIS, IOANNIS N.; MOULTOS, OTHONAS A.. Diffusivity of CO₂ in H₂O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement. JOURNAL OF CHEMICAL AND ENGINEERING DATA, v. 69, n. 10, p. 34-pg., 2024-03-20. (20/13300-6, 18/02713-8)

SERMOUD, VITOR DE MORAIS; GONCALVES, ANDRE DE FREITAS; BARRETO JR, AMARO GOMES; FRANCO, LUIS FERNANDO MERCIER; TAVARES, FREDERICO WANDERLEY; CASTIER, MARCELO. Classical density functional theory of confined fluids: From getting started to modern applications. Fluid Phase Equilibria, v. 586, p. 27-pg., 2024-07-20. (18/02713-8)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER. The Interplay between Dynamics and Structure on the Dielectric Tensor of Nanoconfined Water: Surface Charge and Salinity Effect. Journal of Physical Chemistry B, v. 128, n. 47, p. 9-pg., 2024-11-16. (20/13300-6, 21/13068-9, 18/02713-8)

COELHO, FELIPE MOURAO; FRANCO, LUIS FERNANDO MERCIER; FIROOZABADI, ABBAS. Phase Equilibria of CO₂-Water and CO₂-Brine at High Temperatures: From Monte Carlo Simulations to the Equation of State. Industrial & Engineering Chemistry Research, v. 64, n. 16, p. 14-pg., 2025-04-11. (20/13300-6, 18/02713-8, 21/13068-9)

GONCALVES, ANDRE DE FREITAS; AMANCIO, RODOLFO JOSE; CASTIER, MARCELO; MERCIER FRANCO, LUIS FERNANDO. Classical Density Functional Theory Consistent with the SAFT-VR Mie Equation of State: Development of Functionals and Application to Confined Fluids. JOURNAL OF CHEMICAL AND ENGINEERING DATA, v. 69, n. 10, p. 15-pg., 2024-04-10. (18/02713-8)

MERCIER FRANCO, LUIS FERNANDO; FIROOZABADI, ABBAS. Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers. Journal of Physical Chemistry B, v. 127, n. 46, p. 9-pg., 2023-11-09. (18/02713-8)