Papers

2025

Gonçalves, AF, Lyra, EP, Chavan, SR, Llewellyn, PL, Franco, LFM, Magnin, Y, Fundamental of CO2 Adsorption and Diffusion in Subnanoporous Materials: Application to CALF-20, Journal of Physical Chemistry C,  (in press), 2025, DOI: 10.1021/acs.jpcc.5c03130

Coelho, FM, Franco, LFM, Firoozabadi, A., Modeling of phase equilibria of H2 and H2-CO2 in NaCl brine mixtures from eCPA equation of state, Industrial Journal of Hydrogen Energy, 178, 151361, 2025. DOI: 10.1016/j.ijhydene.2025.151361

Weidmann, AB, Franco, LFM, Sum, AK, Pessôa Filho, P. de A., A study on a clathrate-like transition for carbon dioxide + propane + water via molecular dynamics simulations , Physical Chemistry Chemical Physics, 27, 19058, 2025. DOI: 10.1039/D5CP01451D

Leão, BS, Zou, W, Rebello, NJ, Rubinstein, M, Franco, LFM, Olsen, BD, CG-BigSMILES: Line Notation for Coarse-Grained Models of Polymers, Macromolecules, (in press), 2025, DOI: 10.1021/acs.macromol.5c00516

Weidmann, AB, Franco, LFM, Sum, AK, Pessôa Filho, P. de A., Efficient Determination of Water/Ice Phase Diagram through Isenthalpic–Isobaric Molecular Dynamics Simulations, Journal of Physical Chemistry B, 129, 4871–4877, 2025. DOI: 10.1021/acs.jpcb.5c01289

Coelho, FM, Franco, LFM, Firoozabadi, A., Phase Equilibria of CO2–Water and CO2–Brine at High Temperatures: From Monte Carlo Simulations to the Equation of State, Industrial & Engineering Chemistry Research, 64, 8492–8505, 2025. DOI: 10.1021/acs.iecr.5c00134

Amancio, RJ, Franco, LFM, Thermodynamic perturbation coefficients for confined alkanes via Monte Carlo simulations, Fluid Phase Equilibria, 593, 114333, 2025. DOI: 10.1016/j.fluid.2025.114333 

Canzian, EP, Cruz, AA, Mazza, R, Franco, LFM, Phase equilibrium calculations with specified vapor fraction, Fluid Phase Equilibria, 589, 114274, 2025. DOI: 10.1016/j.fluid.2024.114274

2024

Coelho, FM, Franco, LFM, The Interplay between Dynamics and Structure on the Dielectric Tensor of Nanoconfined Water: Surface Charge and Salinity Effect, 2024 (in press). DOI: 10.1021/acs.jpcb.4c05803

Weidmann, AB, Franco, LFM, Sum, AK, Pessôa Filho, PA, Dissociation temperature of gas hydrates through isenthalpic–isobaric molecular dynamics simulations, Journal of Chemical Physics, 161, 174505, 2024. DOI: 10.1063/5.0234866

Coelho, FM, Vinogradrov, J, Derksen, JJ, Franco, LFM, Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes, Journal of Chemical Physics, 161, 044508, 2024. DOI: 10.1063/5.0219098

Sermoud, VM, Gonçalves, AF, Barreto Jr, AG, Franco, LFM, Tavares, FW, Castier, M, Classical density functional theory of confined fluids: From getting started to modern applications, Fluid Phase Equilibria, 586 114177, 2024. DOI: 10.1016/j.fluid.2024.114177

Costa, LF, Germiniani, LGL, Franco, LFM, An analysis of the dipalmitoylphosphatidylcholine bilayer gel phases predicted with molecular dynamics simulations using force fields from the GROMOS family, Fluid Phase Equilibria, 583, 114115, 2024. DOI: 10.1016/j.fluid.2024.114115

Gonçalves, AF, Amancio, RJ, Castier, M, Franco, LFM, Classical Density Functional Theory Consistent with the SAFT-VR Mie Equation of State: Development of Functionals and Application to Confined Fluids, J. Chem. Eng. Data, 69, 3645-3659, 2024. DOI: 10.1021/acs.jced.4c00020

Mert Polat, H, Coelho, FM, Vlugt, TJH, Franco, LFM, Tsimpanogiannis, IN, Moultos, OA, Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement,  J. Chem. Eng. Data, 69, 3296-3329, 2024. DOI: 10.1021/acs.jced.3c00778

de Souza, NF, Picard, C, Franco, LFM, Coasne, B, Thermal Conductivity of a Fluid-Filled Nanoporous Material: Underlying Molecular Mechanisms and the Rattle Effect, J. Phys. Chem. B, 128, 2516-2527, 2024. DOI: 10.1021/acs.jpcb.3c07088

2023

Coelho, FM, Franco, LFM, Firoozabadi, A, Effect of Salinity on CO2 Thermodiffusion in Aqueous Mixtures by Molecular Dynamics Simulations, ACS Sustainable Chem. Eng., 11, 17086-17097, 2023. DOI: 10.1021/acssuschemeng.3c05269

Franco, LFM, Firoozabadi, A, Computation of shear viscosity by a consistent method in equilibrium molecular dynamics simulations: applications to 1-decene oligomers, J. Phys. Chem. B, 127, 10043-10051, 2023. DOI: 10.1021/acs.jpcb.3c04994

Gonçalves, AF, Franco, LFM, Castier, M, Adsorption in a centrifugal field: a thermodynamic analysis, Fluid Phase Equilibr., 572, 113820, 2023. DOI: 10.1016/j.fluid.2023.113820

Franco, LFM et al., A competency-based chemical engineering curriculum at the University of Campinas in Brazil, Educ. Chem. Eng., 44, 21-34, 2023. DOI: 10.1016/j.ece.2023.04.001

Coelho, FM, Franco, LFM, Firoozabadi, A, Thermodiffusion of CO2 in water by nonequilibrium molecular dynamics simulations, J. Phys. Chem. B., 127, 2749–2760, 2023. DOI: 10.1021/acs.jpcb.2c08260

Gonçalves, AF, Castier, M, Franco, LFM, Capillary condensation: Limitations of the multicomponent potential theory of adsorption (MPTA), Fluid Phase Equilibr., 569, 113759, 2023. DOI: 10.1016/j.fluid.2023.113759

2022

Lyra, EP, Franco, LFM, Deriving force fields with a multiscale approach: from ab initio calculations to molecular-based equations of state, J. Chem. Phys., 157, 114107, 2022. DOI: 10.1063/5.0109350

Santos, MS, Hamza, M, Franco, LFM, Castier, M, Economou, IG, Molecular understanding of enhanced hydrocarbon recovery processes: role of local self-diffusion coefficients of complex mixtures, Energy Fuels, 36, 8301-8310, 2022. DOI: 10.1021/acs.energyfuels.2c01031

de Souza, NB, Lopes, JT, Franco, LFM, Thermodynamic perturbation theory coefficients for hard spherocylinders and cylinders, Fluid Phase Equilibr., 561, 113543, 2022. DOI: 10.1016/j.fluid.2022.113543

Spera, MBM, Braga, FN, Bartolomeu, RAC, Economou, IG, Franco, LFM, Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite, Fuel, 325, 124800, 2022. DOI: 10.1016/j.fuel.2022.124800

Paixão, VP, Franco, LFM, Dangelo, JVH, Thermoeconomic analysis of conventional and recuperative ORC for heat recovery of exothermic reactions, Therm. Sci. Eng. Prog., 33, 101347, 2022. DOI: 10.1016/j.tsep.2022.101347

Gonçalves, AF, Castier, M, Franco, LFM, The role of cross-association between carbon dioxide and hydrogen sulfide using the SAFT-VR Mie equation of state, Fluid Phase Equilibr., 559, 113493, 2022. DOI: 10.1016/j.fluid.2022.113493 

Germiniani, LGL, Beppu, MM, Franco, LFM, Densities of the Standard Amino Acids in Aqueous Solutions via Molecular Dynamics Simulations,  J. Chem. Eng. Data, 67, 797-808, 2022. DOI: 10.1021/acs.jced.1c00645

Franco, LFM, Pessoal Filho, PA, Mathematical Description of the Enzymatic Activity of Proteins with Ionizable Groups Exhibiting Deviations from the Henderson-Hasselbalch Equation, Appl. Biochem. Biotechnol., 194, 1221-1234, 2022: DOI: 10.1007/s12010-021-03700-y

2021

de Souza, NB, Lopes, JT, Franco, LFM, Thermodynamic perturbation theory coefficients for ellipsoidal molecules, Fluid Phase Equibr., 549, 113209, 2021. DOI: 10.1016/j.fluid.2021.113209

Nobre, NEL, Franco, LFM, Isochoric heat capacity of confined fluids: the effect of pore width, Fluid Phase Equilibr., 549, 113202, 2021. DOI: 10.1016/j.fluid.2021.113202

Spera, MBM, Franco, LFM, The effect of thermal gradients on adsorption, Fuel, 295, 120553, 2021. DOI: 10.1016/j.fuel.2021.120553

Lopes, JT, Romano, F, Grelet, E, Franco, LFM, Giacometti, A, Phase behavior of hard cylinders, J. Chem. Phys., 154, 104902, 2021. DOI: 10.1063/5.0040942

Lopes, JT, Franco, LFM, A possible way to explicitly account for different molecular geometries with an equation of state, J. Mol. Liquids, 330, 115676, 2021. DOI: 10.1016/j.molliq.2021.115676

Vicentini, R, da Silva, LM, Franco, DV, Nunes, W, Fiates, J, Doubek, G, Franco, LFM, Freitas, RG, Fantini, C, Zanin, H, Raman probing carbon & aqueous electrolytes interfaces and molecular dynamics simulations towards understanding electrochemical properties under polarization conditions in supercapacitors, J. Energy Chem., 60, 279-292, 2021. DOI: 10.1016/j.jechem.2021.01.003

Gonçalves, AF, Franco, LFM, On the conversion of the confined ideal gas distribution between the canonical and the grand canonical ensembles, Fluid Phase Equilibr., 533, 112962, 2021. DOI: 10.1016/j.fluid.2021.112962

AlYazidi, A, Franco, LFM, Economou, IG, Castier, M, Modeling confined fluids with the multicomponent potential theory of adsorption and the SAFT-VR Mie equation of state, Fluid Phase Equilibr., 534, 112941, 2021. DOI: 10.1016/j.fluid.2021.112941

2020

Paixão, VP, Franco, LFM, Dangelo, JVH, Simulation and Design of a Water-Gas Shift Catalytic Multitubular Reactor with Integrated Heat Exchange, Ind. Eng. Chem. Res., 59, 21429–21438, 2020. DOI: 10.1021/acs.iecr.0c03262

Bartolomeu, RAC, Lopes, JT, Spera, MBM, Franco, LFM, Derivative properties data for hydrogen-ethylene supercritical mixtures using a SAFT EoS and a SAFT force field, J. Chem. Eng. Data, 65, 5735-5742, 2020. DOI: 10.1021/acs.jced.0c00699

Spera, MBM, Franco, LFM, Surface and confinement effects on the self-diffusion coefficients for methane-ethane mixtures within calcite nanopores, Fluid Phase Equilibr., 522, 112740, 2020. DOI: 10.1016/j.fluid.2020.112740

Fiates, J,  Zhang, Y, Franco, LFM, Maginn, EJ, Doubek, G, Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study, Phys. Chem. Chem. Phys., 22, 15842-15852, 2020. DOI: 10.1039/D0CP00853B

Bartolomeu, RAC, Franco, LFM, Thermophysical properties of supercritical H2 from Molecular Dynamics simulations, Int. J. Hydrogen Energ., 45, 16372-16380, 2020. DOI: 10.1016/j.ijhydene.2020.04.164

Lopes, JT, Franco, LFM, Prediction of isochoric heat capacity: discrete versus continuous potentials, Fluid Phase Equilibr., 520, 112380, 2020. DOI: 10.1016/j.fluid.2019.112380

2019

da Costa, BLV, Raghavendran, V, Franco, LFM, Chaves Filho, AB, Yoshinaga, MY, Miyamoto, S, Basso, TO, Gombert, AK, Forever panting and forever growing: physiology of Saccharomyces cerevisiae at extremely low oxygen availability in the absence of ergosterol and unsaturated fatty acids, FEMS Yeast Research, 19, foz054, 2019. DOI: 10.1093/femsyr/foz054

Araújo, IS, Franco, LFM, A model to predict adsorption of mixtures coupled with SAFT-VR Mie Equation of State, Fluid Phase Equilibr., 496, 61-68, 2019. DOI: 10.1016/j.fluid.2019.05.021

Lopes, JT, Franco, LFM, New thermodynamic approach for nonspherical molecules based on a perturbation theory for ellipsoids, Ind. Eng. Chem. Res., 58, 6850-6859, 2019. DOI: 10.1021/acs.iecr.9b00766

Franco, LFM, On the structure of a confined ideal gas: a statistical mechanical description with an external field, Fluid Phase Equilibr., 489, 99-103, 2019. DOI: 10.1016/j.fluid.2019.02.014

Tsimpanogiannis, IN, Moultos, OA, Franco, LFM, Spera, MBM, Erdős, M, Economou, IG, Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies, Mol. Sim., 45, 425-453, 2019. DOI: 10.1080/08927022.2018.1511903

2018

Nikolaidis, IK, Franco, LFM, Vechot, LN, Economou, IG, Modeling of physical properties and vapor–liquid equilibrium of ethylene and ethylene mixtures with equations of state, Fluid Phase Equilibr., 470, 149-163, 2018. DOI: 10.1016/j.fluid.2018.01.021

Santos, MS, Franco, LFM, Castier, M, Economou, IG, Molecular dynamics simulation of n-alkanes and CO2 confined by calcite nanopores, Energy Fuels, 32, 1934-1941, 2018. DOI: 10.1021/acs.energyfuels.7b02451

de Menezes, DES, Ralha, TW, Franco, LFM, Pessôa Filho, PA, Robustillo-Fuentes, MD, Simulation and experimental study of methane-propane hydrate dissociation by high pressure differential scanning calorimetry, Braz. J. Chem. Eng., 35, 403-414, 2018. DOI: 10.1590/0104-6632.20180352s20160329 

2017

Franco, LFM, Economou, IG, Castier, M, Statistical mechanical model for adsorption coupled with SAFT-VR Mie equation of state, Langmuir, 33, 11291-11298, 2017. DOI: 10.1021/acs.langmuir.7b02686

Franco, LFM, Castier, M, Economou, IG, Two-body perturbation theory versus first order perturbation theory: a comparison based on the square-well fluid, J. Chem. Phys., 147, 214108, 2017. DOI: 10.1063/1.4994823