RESEARCH GROUP
Research Interests
The main research interests of the Laboratory focus on two large subjects.The first subject is devoted mainly to the application of molecular modelling techniques, including Statistical Mechanical based theories and computer simulation (Molecular Dynamics and Monte Carlo simulation) techniques, to understand the thermodynamic behaviour, including phase equilibria and interfacial properties, of systems as complex as associating fluids, chainlike molecules, amphiphilic substances, liquid crystals, clathrate hydrates of methane and carbon dioxide, and silicate systems. The common theme of the research is the provision of a detailed understanding of complex systems at the molecular level. An in-depth understanding of separate effects of molecular interactions, such as association, hydrogen bonding, molecular shape and flexibility, and polar interactions on phase behaviour has been of particular interest. Our efforts represent important advances in the application of formal Statistical Mechanics to realistic molecular interactions. In addition, the theoretical and simulation framework developed and promoted by the group has been used to provide an accurate quantitative description of systems of significant theoretical and industrial importance.The second subject is on the physical chemistry of copper flash smelting of copper sulphur concentrates using analytical methods based on EPMA, X Ray fluorescence and diffraction, and BSE’s images analysis through computational CSD (Crystal Size Dynamics) and chemical computational methods, process balance and CFD (Computational Fluids Dynamics). The main research lines involved in this subject are: 1) Copper solubility of the molten slag; 2) Computational fluid dynamics of the decantation of molten slags drops through the molten mate generated as products of the flash smelting process; 3) Solvus equilibria involved in the generation of needed drops of molten mate and slag; 4) Glass formation through undercooling from different sampling methods; 5) Copper distribution coefficient between trapped mate drops and copper dissolution in molten slag; 6) Influence of the mineralogical composition of concentrates in the autothermal copper flash smelting process; 7) Oxygen, nitrogen and silica demand for the flash smelting of different copper concentrates; 8) Computational estimate of liquidus of molten slag; 9) Computational estimate of rheological properties of molten slag; 10) Modelling of crystallization of molten slag and mate generated under different oxygen partial pressures. Accretion formation at the way out of the flash furnace.
FUNDING
– Autoensamblado y sistemas estructurados en redes (FIS2017-89361-C3-1-P, Ministerio de Economía, Industria y Competitividad, 01-01-2018 until 30-09-2021).
– Red de Simulación Molecular (RED2018-102593-T, Ministerio de Economía, Industria y Competitividad, 01-01-2020 until 31-12-2021).
– Estudio de los parámetros termodinámicos y cinéticos en la transición sólido-líquido de clatratos, hidratos de metano y dióxido de carbono (UHU-1255522, Proyectos deI I+D+i en el marco del Programa Operativo FEDER Andalucía, 01-01-2020 until 31-12-2021).
SELECTED PUBLICATIONS
Vapour-liquid phase equilibria and interfacial properties of fatty acid methyl esters from molecular dynamics simulations, E. Feria, J. Algaba, J. M. Míguez, A. Mejía, P. Gómez-Álvarez y F. J. Blas, Physical Chemistry Chemical Physics, 2020, 22, 4974
Preferential Orientations and Anomalous Interfacial Tensions in Aqueous Solutions of Alcohols, J. Algaba, J. M. Míguez, P. Gómez-Álvarez, A. Mejía y F. J. Blas, Journal of Physical Chemistry B, 2020, 124, 8388
Molecular Modelling Techniques for Predicting Liquid-Liquid Interfacial Properties of Methanol plus Alkanes (n-hexane, n-heptane, n-octane) Mixtures, E. Cea-Klapp, J. M. Míguez, P. Gómez-Álvarez, F. J. Blas, H. Quinteros Lama y J. M. Garrido, Physical Chemistry Chemical Physics, 2020, 22, 27121
Comparative analysis of refractory wear in the copper-making process by a novel (industrial) dynamic test, I. Pérez, I. Moreno-Ventas, R. Parra, y G. Río, Ceramics International, 2019, 45, 1535
Fundamentals of the refractory wear in an industrial anode furnace used in the copper-making process, I. Pérez, I. Moreno-Ventas y G. Río, Ceramics International, 2019, 45, 9788
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, J. Algaba, J. M. Míguez, B. Mendiboure and F. J. Blas, Physical Chemistry Chemical Physics, 2019, 21, 11937
Phase Equilibria and Interfacial Properties of the Tetrahydrofuran + Methane Binary Mixture from Experiment and Computer Simulation, J. Algaba, M. Cartes, A. Mejía, J. M. Míguez y F. J. Blas, Journal of Physical Chemistry C, 2019, 123, 20960
Phase On the Physical Insight into the Barometric Effect in the Interfacial Behavior for the H2O + CO2 Mixture, J. M. Garrido, H. Quinteros-Lama, J. M. Míguez, F. J. Blas y M. M. Piñeiro, Journal of Physical Chemistry C, 2019, 123, 28123
Acetylene Storage and Separation Using Metal-Organic Frameworks with Open Metal Sites, A. Luna-Triguero, J. M. Vicent-Luna, R. M. Madero-Castro, P. Gómez-Álvarez, and S. Calero, ACS Applied Materials and Interfaces, 2019, 11, 311499
Study of Short-Chain Alcohol and Alcohol-Water Adsorption in MEL and MFI Zeolites, P. Gómez-Álvarez, E.G. Noya, E. Lomba, S. Valencia, J. Pires, Langmuir, 2018, 24, 12739
Interfacial Properties of Tetrahydrofuran and Carbon Dioxide Mixture from Computer Simulation, J. Algaba, J. M. Garrido, J. M. Míguez, A. Mejía, A. I. Moreno-Ventas Bravo, and F. J. Blas, Journal of Physical Chemistry C, 2018, 122, 16142
Improving Olefin Purification using Metal Organic Frameworks with Open Metal Sites, A. Luna-Triguero, J. M. Vicent-Luna, A. Poursaeidesfahani, T. J. H. Vlugt, R. Sanchez-de-Armas, P. Gómez-Álvarez, S. Calero, ACS Applied Materials and Interfaces, 2018, 10, 16911
Chemical degradation of magnesia-chromite refractory used in the conversion step of the pyrometallurgical copper-making process: A thermochemical approach, I. Pérez, I. Moreno-Ventas y G. Río, Ceramics International, 2018, 44, 18363
Post-mortem study of magnesia-chromite refractory used in Peirce-Smith Converter for copper-making process, supported by thermochemical calculations, I. Pérez, I. Moreno-Ventas y G. Río, Ceramics International, 2018, 44, 13476
Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hidrates, M. Pérez-Rodríguez, A. Vidal-Vidal, J. M. Míguez, F. J. Blas, J.-P. Torré and M. M. Piñeiro, Physical Chemistry Chemical Physics 2017, 19, 3384
MEMBERS
Ignacio Moreno-Ventas Bravo
Senior Lecturer (Prof. Titular)
+34959219817
bravo@ciqso.uhu.es
Diploma in Geology – Universidad de Salamanca (1981)
Doctor in Sciences – Universidad de Sevilla (1991)
Profesor Ayudante de Escuela Universitaria – Universidad de Sevilla (1987-1988)
Profesor Asociado – Universidad de Sevilla (1988-1991)
Profesor Titular Interino – Universidad de Sevilla (1991-1993)
Profesor Titular – Universidad de Sevilla (1993)
Profesor Titular – Universidad de Huelva (1993-present)
Paula Gómez Álvarez
Lecturer (Prof. Titular Dra.)
+34959219803
paula.gomez@ciqso.uhu.es
Diploma in Physics – Universidade de Vigo (2007)
Doctor in Physics – Universidade de Vigo (2012)
Post-Doctoral Researcher – Universidad Pablo de Olavide (2013-2016)Ç
Post-Doctoral Researcher – Instituto de Química-Física Rocasolano (Madrid), CSIC (2017)
Profesora Ayudante Doctora – Universidad de Huelva (2018-2022)
Profesora contratada Doctora – Universidad de Huelva (2022-2023)
Profesora Titular – Universidad de Huelva (2023-present)
José M. Míguez Díaz
Lecturer (Prof. Contr. Dr.)
+34959219786
jose.miguez@ciqso.uhu.es
Diploma in Physics – Universidade de Vigo (2007)
Doctor in Physics – Universidade de Vigo (2013)
Post-Doctoral Researcher – Laboratoire des Fluides Complexes et leurs Réservoirs, CNRS, France (2013-2016)
Profesor Ayudante Doctor – Universidad de Huelva (2016-2021)
Profesor Contratado Doctor – Universidad de Huelva (2021)
Profesor Titular – Universidad de Huelva (2021-present)
María Bacedoni Morales
PhD Student
+34959219812
maria.bacedoni@ciqso.uhu.es
Esther Feria Delgado
PhD Student
+34959219805
ester.feria@ciqso.uhu.es
Educational Background
B Sc Physics Universidad de Sevilla, Spain, 1992
Ph.D. Chemical Engineering Universitat Rovira i Virgili, 2000
Ph. D. Advisor: Lourdes F. Vega
Postdoctoral Research Associate Imperial College London, UK
Postdoctoral advisor: George Jackson
Awards/Fellowships
2001 Doctoral Award (Premio Extraordinario de Doctorado), Universitat Rovira i Virgili
Professional and University Appointments
Director of the Centre for Research in Theoretical Physics and Mathematics (2011-2015)
Membership in Professional Societies
Member of the Spanish Royal Physics Society
Biographical Sketch
Felipe J. Blas was born in Cáceres (Spain) in 1969. He received a B. Sc. (Licenciatura) in Physics from Universidad de Sevilla in 1992. After a period, teaching Physics in Secondary School (1992-1995), he moved to Tarragona (North East Spain). He received a Ph.D. Degree in Chemical Engineering from Universitat Rovira i Virgili in 2000 under the supervision of Prof. Lourdes F. Vega. As a Postdoctoral Research Associate, he jointed Prof. George Jackson’s group at Department of Chemical Engineering, Imperial College London (UK). He started an appointment as Assistant Professor at the Universidad de Huelva (Spain), where he has been promoted several times until the current position of Associate Professor in Applied Physics (since 2004).
Prof. Blas’ work is devoted to the application, development and extension of molecular modelling techniques to understand the thermodynamic behaviour, with special emphasis on phase equilibria and interfacial properties, of complex systems such as associating fluids (water, hydrates, etc.), chain-like molecules (hydrocarbons), amphiphilic substances, polymers, and liquid crystals, among others.
The common theme of research is the understanding of complex systems, at a molecular level, using theories based on the Statistical Thermodynamics, such as perturbation theories, including the Statistical Associating Fluid Theory (SAFT), Density Functional Theory (DFT), and molecular simulation (Monte Carlo and Molecular Dynamics methods).