José J. López Cascales
Department: Chemical and Environmental Engineering
Center: ETS of Industrial Engineering
Area: Physical Chemistry
Research group: Advanced Materials for the Production and Storage of Energy
Email: javier.lopez@upct.es
PhD from the University of Murcia with the thesis Simulation of dynamic properties of macromolecular systems in solution 1991 . Directed by Dr. Jose Garcia de la Torre.
Principal Investigator R&D Group
Department of Chemical and Environmental Engineering
Group of Advanced Materials for the Production and Storage of Energy
2022
- Electrodes based on nafion and epoxy-graphene composites for improving the performance and durability of open cathode fuel cells, prepared by electrospray deposition
International Journal of Hydrogen Energy, Vol. 47, No. 29, p. 13980-13989
- Importance of Continuous and Simultaneous Monitoring of Both Electrode Voltages during Discharge/Charge Battery Tests: Application to Zn-Based Batteries
Batteries, Vol. 8, No. 11
- Influence of the gas diffusion layer on the performance of an open cathode polymer electrolyte membrane fuel cell
International Journal of Hydrogen Energy, Vol. 47, No. 12, p. 7990-7999
- Production of gas diffusion layers with cotton fibers for their use in fuel cells
Scientific Reports, Vol. 12, No. 1
2021
- Influence of Lipid Composition on the Insertion Process of Glyphosate into Membranes: A Thermodynamic Study
Journal of Physical Chemistry B, Vol. 125, No. 1, pp. 184-192
- New short cationic antibacterial peptides. Synthesis, biological activity and mechanism of action
Biochimica et Biophysica Acta – Biomembranes, Vol. 1863, No. 10
2020
- Antibacterial effect of chitosan–gold nanoparticles and computational modeling of the interaction between chitosan and a lipid bilayer model
Nanomaterials, Vol. 10, No. 12, p. 1-18
- Study of the insertion of a small symmetric star polymer into different phospholipid bilayers.
Journal of Molecular Structure, Vol. 1222
2019
- Mechanical properties of bilayers containing sperm sphingomyelins and ceramides with very long-chain polyunsaturated fatty acids
Chemistry and Physics of Lipids, Vol. 218, p. 178-186
2018
- Molecular dynamics simulations of glyphosate in a DPPC lipid bilayer
Chemistry and Physics of Lipids, Vol. 213, p. 111-117
- Small Cationic Peptides: Influence of Charge on Their Antimicrobial Activity
ACS Omega, Vol. 3, No. 5, p. 5390-5398
2016
- Composition effect on the aggregate/solution interface of a nematic lyotropic liquid crystal
RSC Advances, Vol. 6, No. 88, p. 85411-85419
- Effect of shape and bending modulus on the properties of nematic lyotropic liquid crystals
RSC Advances, Vol. 6, No. 9, p. 7455-7464
- Small Peptides Derived from Penetratin as Antibacterial Agents
Archiv der Pharmazie, Vol. 349, No. 4, p. 242-251
2015
2014
- The dynamic action mechanism of small cationic antimicrobial peptides
Physical Chemistry Chemical Physics, Vol. 16, No. 39, pp. 21694-21705
- Thermodynamic analysis of unimer-micelle and sphere-to-rod micellar transitions of aqueous solutions of sodium dodecylbenzenesulfonate
Journal of Chemical Thermodynamics, Vol. 77, pp. 54-62
- Thermodynamics and 2H NMR study on the insertion of small quinones into a discotic nematic lyotropic liquid crystal
ChemPhysChem, Vol. 15, No. 7, p. 1422-1431
2013
- Effect of lithium on the properties of a liquid crystal formed by sodium dodecyl sulphate and decanol in aqueous solution
Journal of Chemical Physics, Vol. 139, No. 1
- Effect of the interfacial tension and ionic strength on the thermodynamic barrier associated to the benzocaine insertion into a cell membrane
Biophysical Chemistry, Vol. 172, p. 1-7
- Penetratin and derivatives acting as antibacterial agents
Chemical Biology and Drug Design, Vol. 82, No. 2, p. 167-177
2012
- A criterion to identify the equilibration time in lipid bilayer simulations
Papers in Physics, Vol. 4
- Mechanical properties of binary DPPC/DPPS bilayers
RSC Advances, Vol. 2, No. 31, p. 11743-11750
2011
- Experience in the development of engineering subjects in English framed in the European Higher Education Area (EHEA)
I International Conference on Teaching Innovation. IDRC: Cartagena July 6, 7 and 8, 2011 (Cartagena, Polytechnic University of Cartagena, DL 2011), pp. 1047-1050
- Thermodynamic study of benzocaine insertion into different lipid bilayers
Journal of Chemical Physics, Vol. 135, No. 13
2010
- Binding of glutamate to the umami receptor
Biophysical Chemistry, Vol. 152, No. 1-3, pp. 139-144
- Study by molecular dynamics of the localization of benzocaine within a cell membrane
Introductory days to the investigation of the UPCT, No. 3, pp. 56-58
- Methylene blue adsorption on a DMPA lipid langmuir monolayer
ChemPhysChem, Vol. 11, No. 10, p. 2241-2247
- Molecular dynamics simulation of polypyrrole film in an acetonitrile solution
Journal of Electroanalytical Chemistry, Vol. 644, No. 1, pp. 13-19
- Physicochemical study of the acetonitrile insertion into polypyrrole films
Journal of Chemical Physics, Vol. 132, No. 14
2009
- Study of the benzocaine transfer from aqueous solution to the interior of a biological membrane
Journal of Physical Chemistry B, Vol. 113, No. 29, pp. 9988-9994
- Study of the effect of Na+ and Ca2+ ion concentration on the structure of an asymmetric DPPC/DPPC + DPPS lipid bilayer by molecular dynamics simulation
Colloids and Surfaces B: Biointerfaces, Vol. 73, No. 1, pp. 42-50
2008
- A DMPA langmuir monolayer study: From gas to solid phase. An atomistic description by molecular dynamics simulation
Langmuir, Vol. 24, No. 5, p. 1823-1828
- Effect of Na+ and Ca2+ ions on a lipid Langmuir monolayer: An atomistic description by molecular dynamics simulations
ChemPhysChem, Vol. 9, No. 17, p. 2538-2543
- Electro-chemo-mechanical response of a free-standing polypyrrole strip
Journal of Physics: Conference Series, Vol. 127
2007
- Attempting a classification for electrical polymeric actuators
Proceedings of SPIE – The International Society for Optical Engineering
- Effect of the barometric phase transition of a DMPA bilayer on the lipid/water interface. An atomistic description by molecular dynamics simulation
Journal of Physical Chemistry B, Vol. 111, No. 49, pp. 13726-13733
- Mechanical characterization of free-standing polypyrrole film
Materials Science and Engineering C, Vol. 27, No. 1, p. 18-22
2006
- Effect of the doping ion on the electrical response of a free-standing polypyrrole strip subjected to different preloads: Perspectives and limitations associated with the use of these devices as actuators
Macromolecules, Vol. 39, No. 26, p. 9551-9556
- Model of an asymmetric DPPC/DPPS membrane: Effect of asymmetry on the lipid properties. A molecular dynamics simulation study
Journal of Physical Chemistry B, Vol. 110, No. 5, pp. 2358-2363
- Phase transition of a DPPC bilayer induced by an external surface pressure: From bilayer to monolayer behavior. A molecular dynamics simulation study
Langmuir, Vol. 22, No. 13, p. 5818-5824
2005
- In situ FTIR spectroscopy study of the break-in phenomenon observed for PPy/PVS films in acetonitrile
Journal of Physical Chemistry B, Vol. 109, No. 44, pp. 21078-21085
- Molecular dynamics simulations of the orientation and reorientational dynamics of water and polypyrrole rings as a function of the oxidation state of the polymer
Macromolecular Theory and Simulations, Vol. 14, No. 1, pp. 40-48
- Perchlorate interchange during the redox process of PPy/PVS films in an acetonitrile medium. A voltammetric and EDX study
Journal of Physical Chemistry B, Vol. 109, No. 2, pp. 907-914
- Understanding the structural changes that take place in a polypyrrole film during its oxy-reduction process: A Molecular Dynamics Simulation Study
Proceedings of SPIE – The International Society for Optical Engineering
2004
- Modeling the polypyrrole water interface by molecular dynamics simulation
Proceedings of SPIE – The International Society for Optical Engineering
- Molecular dynamic simulation of the hydration and diffusion of chloride ions from bulk water to polypyrrole matrix
Journal of Chemical Physics, Vol. 120, No. 4, pp. 1951-1957
2003
- Characterization of the reduced and oxidized polypyrrole/water interface: A molecular dynamics simulation study
Journal of Physical Chemistry B, Vol. 107, No. 35, pp. 9339-9343
1998
- Anaesthetic mechanism on a model biological membrane: A molecular dynamics simulation study
Journal of Physical Chemistry B, Vol. 102, No. 3, pp. 625-631
1997
- Effect of lithium and sodium ions on a charged membrane of dipalmitoylphosphatidylserine: A study by molecular dynamics simulation
Biochimica et Biophysica Acta – Biomembranes, Vol. 1330, No. 2, pp. 145-156
- Molecular dynamics simulation of a dye molecule in the interior of a bilayer: 1,6-diphenyl-1,3,5-hexatriene in dipalmitoylphosphatidylcholine
Biophysical Chemistry, Vol. 69, No. 1, pp. 1-8
nineteen ninety six
- Distribution and diffusivity of a hydrophobic probe molecule in the interior of a membrane: Theory and simulation
Biophysical Journal, Vol. 71, No. 3, p. 1428-1439
- Molecular dynamics simulation of a charged biological membrane
Journal of Chemical Physics, Vol. 104, No. 7, pp. 2713-2720
- Molecular dynamics simulation of water between two charged layers of dipalmitoylphosphatidylserine
Journal of Physical Chemistry, Vol. 100, No. 21, pp. 8621-8627
1994
- HYDRO: a computer program for the prediction of hydrodynamic properties of macromolecules
Biophysical Journal, Vol. 67, No. 2, p. 530-531
- Simulation of deformation and fracture of polymer chains in flowing solutions
Journal of Non-Crystalline Solids, Vol. 172-174, No. PART 2, pp. 823-829
1993
- BEAD-MODEL CALCULATION OF SCATTERING DIAGRAMS – BROWNIAN DYNAMICS STUDY OF FLEXIBILITY IN IMMUNOGLOBULIN IGG1
JOURNAL OF BIOCHEMICAL AND BIOPHYSICAL METHODS, Vol. 26, No. 4, p. 261-271
1992
- Simulation of polymer chains in elongational flow. Kinetics of chain fracture and fragment distribution
The Journal of Chemical Physics, Vol. 97, No. 6, pp. 4549-4554
1991
- Simulation of polymer chains in elongational flow. Steady-state properties and chain fracture
The Journal of Chemical Physics, Vol. 95, No. 12, pp. 9384-9392
completed projects
2022
- HYDROGEN fuel cells from renewable sources for GREEN logistics and transport
Ángel Molina García, José Javier López Cascales
- Equipment for photoelectron spectroscopy produced by X-rays and Ultraviolet (XPS-UPS) at variable temperature (4 K-800 K)
Antonio Jesus Fernandez Romero
2012
- SYNTHESIS AND APPLICATIONS OF INTELLIGENT MATERIALS
Toribio Fernandez Otero
2010
2008
- Electrochemical Devices with Conductive Polymers. Theoretical Treatment.
Toribio Fernandez Otero
2007
- Conformable membranes and conductive polymers.
Toribio Fernandez Otero
2006
- Getting Right Needle Technology through novel forming and coating processes
Toribio Fernandez Otero
2005
2004
- Conducting polymers as electron-anion and electrocation transducers.
Toribio Fernandez Otero
2003
- Support consolidation groups.
Toribio Fernandez Otero
doctoral thesis
Simulation of dynamic properties of macromolecular systems in solution 1991
University of Murcia
Supervised theses (2)
Application of the molecular dynamics technique to the study of different supramolecular chemical systems 2010
Polytechnic University of Cartagena
Sara Dinisa Oliveira Costa
Molecular organization in langmuir films. Studies by simulation and application in organic electroluminescent devices 2009
University of Cordoba (ESP)
Juan José Giner Casares
Thesis committees (9)
Secretary of the court
Advances in zinc batteries development of new polymer gels and characterization and evaluation of zinc/bi2o3 electrodes 2019Polytechnic University of Cartagena
Court member
Instrumental and computational techniques for the characterization of macromolecule and nanoparticle systems. Implementation and applications 2018University of Murcia
Vanessa Fernandez Espin
Secretary of the court
Spectroscopic and electrochemical characterization of gel-type polymeric electrolytes based on ionic liquids application in zinc batteries 2016Polytechnic University of Cartagena
John P. Tafur
President of the court
Protein-protein interactions in epidermal growth factor receptors through molecular dynamics 2015Autonomous University of Madrid
Juan Felipe Franco Gonzalez
Court member
Numerical simulation and experimental studies on analytical ultracentrifugation of macromolecules 2015University of Murcia
Ana Isabel Diez Pena
Court member
Simulation of polymer dissolution properties 2012University of Murcia
Ricardo Rodriguez Schmidt
Secretary of the court
Characterization and electrochemical optimization of dual electrochromic devices based on conductive polymers 2006Polytechnic University of Cartagena
Secretary of the court
Conformation and dynamics of neutral macromolecules and polyelectrolytes in dilute and semi-concentrated solutions 2006University of Murcia
Court member
Compaction and oxidation of conductive polymers theoretical and experimental study compared 2003University of the Basque Country – Euskal Herriko Unibertsitatea
Iker Boyano