Overview
- Molecular simulation : equilibrium and non-equilibrium MD for homogeneous fluids and interfacial (solid-fluid) systems
- Coarse-grained intermolecular potentials linking directly equations of state and macroscopic thermophysical properties to molecular parameters ( see Bottled SAFT )
- Employing Machine Learning as a tool to enhance molecular simulations ( e.g. developing potentials, predicting thermophysical properties)
- Engineering applications of the above : Examples of current research : Shale oils production, hydrogen storage, asphaltene precipitation, CO2 solid formation kinetics, transport of API's through bio-membranes)
Research Staff
CRUZ,DF
JIMENEZ,DCA
Muscatello,J
Research Student Supervision
AGUILERA,B, M.Sc., Mesoscopic molecular modelling of asphaltenic systems
ALBO,S, M.Sc., Molecular dynamics studies of solid solubility in supercritical carbon dioxide
Alosilla,IZAL, Exxcess volumes in the system water/ethanol/1-propanol
Ariadna Gardi,OCAJST, Calculations of excess volumes using SAFT
CRANE,A, Ph.D.; Coarse graining models for complex fluids
CURBELO,S, M.Sc., Molecular simulation of binary multipolar systems using isotropic potentials
Correa,L, Calculation of properties in refrigeration cycles
FERTL,P, Molecular simulation of confined hydrocarbon mixtures
HERDES,C, M.Sc., Simulation of asphaltenic systems using simplified molecular models
Hung,F, M.Sc., Adsorption of methane and water vapour on activated carbons
Irma,PA, Interaction mechanisms for water based drilling additives
JOVER,J, Ph.D.; Molecular simulation of asphaltene containing systems
Juli,NCN, Evaluation of the Talu-Meunier theory for the description of water adsorption on activated carbons
Marly Hern ndez,PMAGQ, Production of decaffinated coffee
Mera,E, Molecular simulation of volumetric properties of difluoromethane
Mozzicato,P, A generalized correlation for the cohesion parameter of the van der Waals EOS
OZIGBO,P, M.Sc., Adsorption of perfluoroethane on carbon nanotubes
Palma,G, Program for the visualization of thermodynamic diagrams
QUINN,V, M.Sc., Molecular simulation of ethane-eicosane systems
SALIH,A, Ph.D., Molecular simulation of adsorption of CO2 on coal
SAMPAYO-HERNANDEZ,J, Ph.D., Determination of Interfacial tension of molecular systems with the test area method
Santiso,E, M.Sc., Prediction of emulsion properties and solid phases of polydisperse hard sphere systems
Silva,LBEAAD, Development of an interactive computational package for the prediction of thermodynamic properties
Varela,LMAE, Software development for calculation of psicrometric properties at high pressures
as,JSM, Development of an application for the calculation of VLE
gues,JPAVR, Excess volumes using a cubic equation of state