Publications

2025

A. Borrero, A. Díaz-Acosta, S. Blazquez, I. M. Zerón, J. Algaba, M. M. Conde, and F. J. Blas, Three-Phase Equilibria of CO2 Hydrate from Computer Simulation in the Presence of NaCl, Energy & Fuels 39, 5522-5533 (2025). arXiv link. Supplementary Front Cover link. OPEN ACCESS.
Sergio Dorado-Alfaro, Elisa Hernández, Jesús Algaba, Pablo Navarro, Felipe J. Blas, and José Palomar, Solubility and dissociation of ionic liquids in epoxides and cyclic carbonate by molecular dynamics simulation, J. Mol. Liquids 426, 127322 (2025). OPEN ACCESS.
I. M. Zerón, J. Algaba, J. M. Míguez, J. Grabowska, S. Blazquez, E. Sanz, C. Vega, and F. J. Blas, Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental conditions from seeding simulations, J. Chem. Phys. 162, 134708 (2025). arXiv link.
M. J. Torrejón, B. Rodríguez García, J. Algaba, J. M. Olmos, M. Pérez-Rodríguez, J. M. Míguez, A. Mejía, M. M. Piñeiro, and F. J. Blas, On the interfacial properties of hydroquinone: Realistic and coarse-grained molecular models from computer simulation, J.Mol. Liquids 428, 127484 (2025). OPEN ACCESS.
N. Di Pasquale, J. Algaba, P. Montero de Hijes, I. Sanchez-Burgos, A. R. Tejedor, S. R. Yeandel, F. J. Blas, R. L. Davidchack, J. R. Espinosa, C. L. Freeman, J. H. Harding, B. B. Laird, E. Sanz, C. Vega, and L. Rovigatti, Solid−Liquid Interfacial Free Energy from Computer Simulations: Challenges and Recent Advances, Chem. Rev. 125, 5003−5053 (2025). OPEN ACCESS.
B. R. García, J. Algaba, F. J. Blas, M. Pérez-Rodríguez, and M. M. Piñeiro, Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters, Energy & Fuels 39, 9884-9892 (2025). OPEN ACCESS.
M. J. Torrejón, Dissociation Line and Driving Force for Nucleation of the Multiple Occupied Hydrogen Hydrate from Computer Simulation, Energy & Fuels, ASAP Article (2025). OPEN ACCESS.

2024

I. M. Zerón, M. Cueto-Mora, and F. J. Blas, Transport properties of the square-well fluid from molecular dynamics simulation, Mol.. Phys. e2302385 (2024).
A. R. Tejedor, I. Sanchez-Burgos, E. Sanz, C. Vega, F. J. Blas, R. L. Davidchack, N. Di Pasquale, J. Ramirez, and J. R. Espinosa, Mold: a LAMMPS package to compute interfacial free energies and nucleation rates, JOSS 9, 6083 (2024).
J. Algaba, C. Romero-Guzmán, M. J. Torrejón, and F. J. Blas, Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation, J. Chem. Phys. 160, 164718 (2024).
S. Blazquez, J. Algaba, J. M. Míguez, C. Vega, F. J. Blas, and M. M. Conde, Three-phase equilibria of hydrates from computer simulation. I: Finite-size effects in the methane hydrate, J. Chem. Phys. 160, 164721 (2024).
J. Algaba, S. Blazquez, E. Feria, J. M. Míguez, M. M. Conde, and F. J. Blas, Three-phase equilibria of hydrates from computer simulation. II: Finite-size effects in the carbon dioxide hydrate, J. Chem. Phys. 160, 164722 (2024).
J. Algaba, S. Blazquez, J. M. Míguez, M. M. Conde, and F. J. Blas, Three-phase equilibria of hydrates from computer simulation. III: Effect of dispersive interactions of the methane and carbon dioxide hydrates, J. Chem. Phys. 160, 164723 (2024).
M. J. Torrejon, J. Algaba, and F. J. Blas, Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy, J. Chem. Phys. Phys. 161, 054712 (2024).
M. J. Torrejón, C. Romero-Guzmán, F. J. Blas, M. M. Piñiero, and J. Algaba, Simulation of the THF hydrate - water interfacial free energy from computer simulation, J. Chem. Phys. 161, 064701 (2024).
I. M. Zerón, J. Algaba, B. Mendiboure, J. M. Míguez, and F. J. Blas, Rotationally invariant local bond order parameters for accurate determination of hydrate structures, Mol. Phys. e2395438 (2024).

2023

J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, I. M. Zerón, J. Algaba, J. M. Míguez, F. J. Blas, and C. Vega, Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations, J. Chem. Phys. 158, 114505 (2023).
Jesús Algaba, Agustin Morales-Aragon, Cristóbal Romero-Guzmán, Paula Gómez-Álvarez and Felipe J. Blas, Interfacial properties of square-well chains from molecular dynamics simulation, Mol. Phys. e2195022 (2023).
J. Algaba, I. M. Zerón, J. M. Míguez, J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, C. Vega, and F. J. Blas, Solubility of carbon dioxide in water: Some useful results for hydrate nucleation, J. Chem. Phys. 158, 184703 (2023).
C. Romero-Guzmán, I. M. Zerón, J. Algaba, B. Mendiboure, J. M. Míguez, and F. J. Blas, Effect of pressure on the carbon dioxide hydrate – water interfacial free energy along its dissociation line, J. Chem. Phys. 158, 194794 (2023).
F. Sastre and F. J. Blas, Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids, Mol. Phys. e2238092 (2023).
J. Algaba, M. J. Torrejon, and F. J. Blas, Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation, J. Chem. Phys. Phys. 159, 224707 (2023).

2022

E. Feria, J. Algaba, J. M. Míguez, A. Mejía, and F. J. Blas, Phase equilibria and interfacial properties of selected methane + n-alkane binary mixtures, Phys. Chem. Chem. Phys. 24, 5371-5382 (2022)
J. Algaba, E. Acuña, J. M. Míguez, B. Mendiboure, I. M. Zerón, and F. J. Blas, Simulation of the carbon dioxide hydrate - water interfacial energy, J. Colloid Interface Sci. 623, 354 (2022) (Multimedia Material)
J. Algaba, B. Mendiboure, P. Gómez-Álvarez, and F. J. Blas, Density functional theory for the prediction of interfacial properties of molecular fluids within the SAFT-g coarse-grained approach, RSC Adv. 12, 18821-18833 (2022).
I. M. Zerón, J. M. Míguez, B. Mendiboure, J. Algaba, and F. J. Blas, Simulation of the CO2 hydrate-water interfacial energy: the Mold Intergration-Guest methodology, J. Chem. Phys. 157, 134709 (2022).
J. Grabowska, S. Blazquez, E. Sanz I. M. Zerón, J. Algaba, J. M. Míguez, F. J. Blas, and C. Vega, Solubility of methane in water: some useful results for hydrate nucleation, J. Phys. Chem. B. 26, 8553−8570 (2022).

2021

A. Mejía, M. Cartes, G. Chaparro, E. Feria, F. J. Blas, J. M. Míguez, J. Algaba, and E. A. Müller, Phase equilibria and interfacial properties of selected methane + n-alkane binary mixtures, J. Mol. Liquids 341, 116918-1 - 116918-13 (2021).

2020

F. J. Blas, A. Galindo, and G. Jackson, Thermodynamics 2019 Conference–Punta Umbría, Costa de la Luz, Huelva, Spain, 26–28 June 2019, Mol. Phys. 118, e1771043 (2020)
E. Feria, J. Algaba, J. M. Míguez, A. Mejía, P. Gómez-Álvarez, and F. J. Blas, Vapour–liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations, Phys. Chem. Chem. Phys. 22, 4974-4983 (2020).
E. Cea-Klapp, J, M. Míguez, P. Gómez-Álvarez, F. J. Blas, H. Quinteros-Lama, and J. M. Garrido, Molecular modelling techniques for predicting liquid–liquid interfacial properties of methanol plus alkane (n-hexane, n-heptane, n-octane) mixtures, Phys. Chem. Chem. Phys. 22, 27121-27133 (2020).
J. Algaba, J. M. Mı́guez, P. Gómez-Álvarez, A. Mejı́a, and F. J. Blas, Preferential orientations and anomalous interfacial tensions in aqueous solutions of alcohols, J. Phys. Chem. B 124, 8388-8401 (2020).

2019

J. M. Garrido, He. Quinteros-Lama, J. M. Míguez, F. J. Blas, and M. M. Piñeiro, On the Physical Insight into the Barotropic Effect in the Interfacial Behavior for the H2O + CO2 Mixture, J. Phys. Chem. C 123, 28123-28130 (2019).
J. Algaba, M. Cartes, A. Mejía, J. M. Míguez, and F. J. Blas, Phase equilibria and interfacial properties of the tetrahydrofuran+ methane binary mixture from experiment and computer simulation, J. Phys. Chem. C 123, 20960-20970 (2019).
J. Algaba, J. M. Míguez, B. Mendiboure, and F. J. Blas, An accurate density functional theory for the vapor–liquid interface of chain molecules based on the statistical associating fluid theory for potentials of variable range for Mie chainlike fluids, Phys. Chem. Chem. Phys. 21, 11937-11948 (2019).

2018

J. Algaba, J. M. Garrido, J. M. Míguez, A. Mejía, A. I. Moreno-Ventas Bravo, and F. J. Blas, Interfacial Properties of Tetrahydrofuran and Carbon Dioxide Mixture from Computer Simulation, J. Phys. Chem. C 122, 16142-16153 (2018).
J.M. Míguez, P. Gómez-Álvarez, M.M. Piñeiro, B. Mendiboure, and F. J. Blas, Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations, Mol. Phys. 116, 3417-3424 (2018).

2017

J. M. Garrido, M. Cartes, A. Mejía, J. Algaba, J. M. Míguez, F. J. Blas, I. Moreno-Ventas Bravo, and M. M. Piñeiro, Measurement and modeling of high pressure density and interfacial tension of carbon dioxide+ tetrahydrofuran mixture, J. Supercritical Fluids 128, 359-369 (2017).
F. J. Martínez-Ruiz, F. J. Blas, A. I. Moreno-Ventas Bravo, J. M. Míguez, and L. G. MacDowell, Vapour–liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation, Phys. Chem. Chem. Phys. 19, 12296-123093 (2017).
M. Pérez-Rodríguez, A. Vidal-Vidal, J. M. Míguez, F. J. Blas, J.-P. Torré, and M. M. Piñeiro, Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates, Phys. Chem. Chem. Phys. 19, 3384-3393 (2017).

2016

J. M. Garrido, A. Mejía, M. M. Piñeiro, F. J. Blas, and E. A. Müller, Interfacial tensions of industrial fluids from a molecular‐based square gradient theory, AIChE J. 62, 1781-1794 (2016).
F.J. Martinez-Ruiz and F.J. Blas, Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation, J. Chem. Phys. 144, 154705 (2016).
J.M. Garrido, J. Algaba, J.M. Míguez, B. Mendiboure, A. I. Moreno-Ventas Bravo, M. M. Piñeiro, and F. J. Blas, On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation, J. Chem. Phys. 144, 144702 (2016).
J. M. Garrido, M. M. Piñeiro, A. Mejía, and F. J. Blas, Understanding the interfacial behavior in isopycnic Lennard-Jones mixtures by computer simulations, Phys. Chem. Phys. Chem. 18, 1114-1124 (2016).

2015

J. M. Míguez, M. M. Piñeiro, J. Algaba, B. Mendiboure, J.-P. Torré, and F. J. Blas, Understanding the phase behavior of tetrahydrofuran+ carbon dioxide,+ methane, and+ water binary mixtures from the SAFT-VR approach, J. Phys. Chem. B 119, 14288-14302 (2015).
F. J. Martínez-Ruiz, A. I. Moreno-Ventas Bravo, and F. J. Blas, Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture, J. Chem. Phys. 143, 104706 (2015).
F. J. Martínez-Ruiz and F. J. Blas, Determination of interfacial tension of binary mixtures from perturbative approaches, Mol. Phys. 113, 1217-1227 (2015).
J. M. Míguez, M. M. Conde, J.-P. Torré, F. J. Blas, M. M. Piñeiro, and C. Vega, Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line, J. Chem. Phys. 142, 124505 (2015).

2014

F. J. Martínez-Ruiz, F. J. Blas, B. Mendiboure, and A. I. Moreno-Ventas Bravo, Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited, J. Chem. Phys. 141, 184701 (2014).
J. M. Míguez, J. M. Garrido, F. J. Blas, H. Segura, A. Mejía, and M. M. Piñeiro, Comprehensive Characterization of Interfacial Behavior for the Mixture CO2 + H2O + CH4: Comparison between Atomistic and Coarse Grained Molecular Simulation Models and Density Gradient Theory, J. Phys. Chem. C 118, 24504-24519 (2014).
M. M. Piñeiro, F. J. Blas, and M. C. dos Ramos, Phase Equilibria and Excess Properties of Short-Alkane Mixtures Estimated Using the SAFT-VR Equation of State, J. Chem. Eng. Data 59, 3242-3249 (2014).
C. Malheiro, B. Mendiboure, F. Plantier, F. J. Blas, and C. Miqueu, Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations, J. Chem. Phys. 140, 134707 (2014).
F. J. Blas, A. I. Moreno-Ventas Bravo, J. Algaba, F. J. Martínez-Ruiz, and L. G. MacDowell, Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties, J. Chem. Phys. 140, 114705 (2014).
M. C. dos Ramos, A. Villegas Páez, M. M. Piñeiro, and F. J. Blas, An examination of the excess thermodynamic properties of flexible molecules from a molecular modelling perspective, Fluid Phase Equilib. 361, 93-103 (2014).

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