Postdoc Researcher

Email: j.vicent.luna@tue.nl

José Manuel Vicent Luna obtained his degree in physics in the University of Córdoba (Spain) and his master degree in Science and Technology of Colloids and Interphases in the University Pablo de Olavide, Seville (Spain). In 2018 and in the same institution, he obtained his Ph.D degree (with the highest honor at UPO) in molecular simulation of ionic liquids and porous materials for energy-related applications. Until the beginning of 2019, he worked as post-doc researcher in same group when he obtained a fellowship to carry out a five months post-doctoral research stay in the Faculdade de Engenharia da Universidade do Porto, Laboratory of Separation and Reaction Engineering (Portugal).

Vicent joined our group in September 2019 and his work focuses on the study of perovskites solar cells via classical Molecular Dynamics (MD) and Density Functional based Tight Binding (DFTB) methods.

Selected Publications: # equal contribution, * corresponding author  

  1. J.M. Vicent-Luna, S Apergi, S Tao, Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method, arXiv:2104.01738, 2021.
  2. M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, S. Tao, Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study, arXiv:2104.01455, 2021.
  3. N. López-Salas, J. M. Vicent-Luna, E. Posada, S. Imberti, R. M. Madero-Castro, S. Calero, C. O. Ania, R. J. Jiménez-Rioboó, M. C. Gutiérrez, M. L. Ferrer, F. del Monte, Further Extending the Dilution Range of the “solvent-in-DES” Regime upon the Replacement of Water by an Organic Solvent with Hydrogen Bond Capabilities. ACS Sustainable Chem. Eng., 8 (12120-12131), 2020. //doi.org/10.1021/acssuschemeng.0c03516
  4. S. R. G. Balestra#,   J. M. Vicent-Luna#,   S. Calero,   S. Tao  and  J. A. Anta, Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites. J. Mater. Chem. A, 8, 11824-11836 (2020). //doi.org/10.1039/D0TA03200J
  5. C. González-Galán, A. Luna-Triguero, J. M. Vicent-Luna,* A. P. Zaderenko, A. Sławek, R. Sánchez-de-Armas, S. Calero, S.* Exploiting the π-bonding for the Separation of Benzene and Cyclohexane in Zeolites. Chem. Eng. J., 398 (125678), 2020. //doi.org/10.1016/j.cej.2020.125678
  6. A. Luna-Triguero, J. M. Vicent-Luna, T. M. Jansman, G. Zafeiropoulos, M. N. Tsampas, M. C. M. van de Sanden, H. N. Akse, S. Calero, Enhancing Separation Efficiency in European Syngas Industry by Using Zeolites. Catal. Today, xxx (xxxxx-xxxxx), 2020. //doi.org/10.1016/j.cattod.2020.03.061
  7. X. Peng,# J. M. Vicent-Luna,# Q. Jin. Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons using Molecular Simulations. ACS Appl. Mater. Interfaces, 12 (20044-20055), 2020. //doi.org/10.1021/acsami.0c01043
  8. I. Matito-Martos, A. Martín-Calvo, J. B. Parra, C. Ania, J. M. Vicent-Luna,* S. Calero,* Role of Hydrogen Bonding in the Capture and Storage of Ammonia in Zeolites. Chem. Eng. J., 387 (124062), 2020. //doi.org/10.1016/j.cej.2020.124062
  9. X. Peng,# J. M. Vicent-Luna,# S. Jain, Q. Jin, J. K. Singh, Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption. ACS Appl. Nano. Mater., 2 (7103-7113), 2019. //doi.org/10.1021/acsanm.9b01633  
  10. N. López-Salas,# J. M. Vicent-Luna,# S. Imberti, E. Posada, M. J. Roldán, J. A. Anta, S. R. G. Balestra, R. M. Madero-Castro, S. Calero, R. J. Jiménez-Rioboó, M. C. Gutiérrez, M. L. Ferrer, F. del Monte, Looking at the “Water-in-Deep-Eutectic-Solvent” System: A dilution Range for High Performance Eutectics. ACS Sustainable Chem. Eng., 7 (17565-17573), 2019. //doi.org/10.1021/acssuschemeng.9b05096
  11. R. M. Madero-Castro, J. M. Vicent-Luna,* S. Calero,* Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework. J. Phys. Chem. C, 123 (23987-23994), 2019. //doi.org/10.1021/acs.jpcc.9b05508
  12. A. Luna-Triguero, A. Slawek, R. Sánchez-de-Armas, J. J. Gutiérrez-Sevillano, C. O. Ania, J. B. Parra, J. M. Vicent-Luna*, and S. Calero*, π-Complexation for Olefin/Paraffin Separation using Aluminosilicates. Chem. Eng. J, 380, 122482, 2019. //doi.org/10.1016/j.cej.2019.122482
  13. A. Luna-Triguero#, J. M. Vicent-Luna#, R. M. Madero-Castro, P. Gómez-Álvarez, and S. Calero, Acetylene Storage and Separation using Metal-Organic Frameworks with Open Metal Sites. ACS Appl. Mater. Interfaces, 11, 31499-31507, 2019. //doi.org/10.1021/acsami.9b09010
  14. A. Luna-Triguero, A. Slawek, H. Huinink, T. J. H. Vlugt, A. Poursaeidesfahani, J. M. Vicent-Luna*, and S. Calero*, Enhancing the Water Capacity in Zr-based Metal-Organic Framework for Heat Pump and Atmospheric Water Generator Applications. ACS Appl. Nano. Mater., 2, 3050-3059, 2019. //doi.org/10.1021/acsanm.9b00416
  15. J. M. Vicent-Luna, J. J. Gutiérrez-Sevillano, S. Hamad, J. A. Anta, and S Calero, Role of Ionic Liquid [EMIM]+[SCN] in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks. ACS Appl. Mater. Interfaces, 10, 29694-29704, 2018. //doi.org/10.1021/acsami.8b11842
  16. A. Sławek#, J. M. Vicent-Luna#, B.  Marszałek, B. Gil, R. E. Morris, W. Makowski, and S. Calero, Gate-Opening Mechanism of Hydrophilic-Hydrophobic Metal-Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption. Chem. Mater., 30, 5116-5127, 2018. //doi.org/10.1021/acs.chemmater.8b01603
  17. A. Luna-Triguero#, J. M. Vicent-Luna#, A. Poursaeidesfahani, T. J. H. Vlugt, R. Sánchez-de-Armas, P. Gómez-Álvarez, and S. Calero, Improving Olefin Purification using Metal Organic Frameworks with Open Metal Sites. ACS Appl. Mater. Interfaces, 10, 16911-16917, 2018. //doi.org/10.1021/acsami.8b04106
  18. A. Luna-Triguero, J. M. Vicent-Luna*, and S. Calero*, Phase Transition Induced by Gas Adsorption in Metal‐Organic Frameworks. Chem. Eur. J., 24, 8530-8534, 2018. //doi.org/10.1002/chem.201801157
  19. J. M. Vicent-Luna, J. M.; E. Azaceta, S. Hamad, J. M Ortiz-Roldan, R. Tena-Zaera, S. Calero, and J. A. Anta, Molecular Dynamics Analysis of Charge Transport in Ionic-Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations. ChemPhysChem, 19, 1665-1673, 2018. //doi.org/10.1002/cphc.201701326
  20. J. M. Vicent-Luna, J. M. Romero-Enrique, S Calero, and J. A. Anta, Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study. J. Phys. Chem. B, 121, 8348-8358, 2017. //doi.org/10.1021/acs.jpcb.7b05552 
  21. J. M. Vicent-Luna#, A. Luna-Triguero#, and S. Calero, Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks. J. Phys. Chem. C, 120, 23756-23762, 2016. //doi.org/10.1021/acs.jpcc.6b05233

For full list of publications, please visit //jmviclun.github.io/