Imperial College London

Professor Erich A. Muller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics



+44 (0)20 7594 1569e.muller Website




Mrs Raluca Reynolds +44 (0)20 7594 5557




409ACE ExtensionSouth Kensington Campus





  • 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




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