Imperial College London


Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics



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




Miss Raluca Leonte +44 (0)20 7594 5557




409ACE ExtensionSouth Kensington Campus






Date Role
2012- Professor of Thermodynamics, Department of Chemical Engineering, Imperial College London
2005-2012 Reader in Thermodynamics, Department of Chemical Engineering, Imperial College London.
2002-2004 Head of Department, Departamento de Termodinámica, Universidad Simón Bolívar, (Venezuela).
1987-2004 Profesor Titular, Departamento de Termodinámica, Universidad Simón Bolívar, (Venezuela).
1996-2000 Director of UG and PG studies, Universidad Simón Bolívar, (Venezuela).
1995 Ph.D. in Chemical Engineering, Cornell University (USA), Thesis title: "Molecular simulation of homogeneous and inhomogeneous associating fluids".
1986 M.Sc. in Chemical Engineering (honor mention) , Universidad Simón Bolívar, (Venezuela).
1985 Chemical Engineer, (cum laude) Universidad Simón Bolívar, (Venezuela).

Research Interests

  • Molecular simulation of complex fluids (liquid crystals, asphaltenes, polymers, etc.) adsorption and interfacial phenomena (activated carbons, nanotubes, colloids).
  • Phase equilibria and thermophysical properties (VLE, supercritical fluids, etc.) bridging size scales from atomistic simulations to equation of state modelling (SAFT).
  • Focus on application to engineering and environmental problems and high performance computing for engineering.


Selected Publications

Journal Articles

Mueller EA, Mejia A, 2014, Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO2 + H2O Mixture by Computer Simulation, Journal of Physical Chemistry Letters, Vol:5, ISSN:1948-7185, Pages:1267-1271

Forte E, Haslam AJ, Jackson G, et al., 2014, Effective coarse-grained solid-fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces, Physical Chemistry Chemical Physics, Vol:16, ISSN:1463-9076, Pages:19165-19180

Mueller EA, Jackson G, 2014, Force-Field Parameters from the SAFT-gamma Equation of State for Use in Coarse-Grained Molecular Simulations, Annual Review of Chemical and Biomolecular Engineering, Vol:5, ISSN:1947-5438, Pages:405-+

Mejia A, Herdes C, Mueller EA, 2014, Force Fields for Coarse-Grained Molecular Simulations from a Corresponding States Correlation, Industrial & Engineering Chemistry Research, Vol:53, ISSN:0888-5885, Pages:4131-4141

Mueller EA, 2013, Purification of water through nanoporous carbon membranes: a molecular simulation viewpoint, Current Opinion in Chemical Engineering, Vol:2, ISSN:2211-3398, Pages:223-228

Jover J, Haslam AJ, Galindo A, et al., 2012, Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, Journal of Chemical Physics, Vol:137, ISSN:0021-9606

Frentrup H, Avendano C, Horsch M, et al., 2012, Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation, Molecular Simulation, Vol:38, ISSN:0892-7022, Pages:540-553

Mueller EA, Mejia A, 2011, Comparison of United-Atom Potentials for the Simulation of Vapor-Liquid Equilibria and Interfacial Properties of Long-Chain n-Alkanes up to n-C-100, Journal of Physical Chemistry B, Vol:115, ISSN:1520-6106, Pages:12822-12834

Avendano C, Lafitte T, Galindo A, et al., 2011, SAFT-gamma Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide, Journal of Physical Chemistry B, Vol:115, ISSN:1520-6106, Pages:11154-11169

Crane AJ, Mueller EA, 2011, Self-Assembly of T-Shaped Polyphilic Molecules in Solvent Mixtures, Journal of Physical Chemistry B, Vol:115, ISSN:1520-6106, Pages:4592-4605

Avendano C, Mueller EA, 2011, Liquid crystalline behavior of a coarse-grained model of shape-persistent macrocycles with flexible attractive chains, Soft Matter, Vol:7, ISSN:1744-683X, Pages:1694-1701

Rull LF, Romero-Enrique JM, Mueller EA, 2007, Observation of surface nematization at the solid-liquid crystal interface via molecular simulation, Journal of Physical Chemistry C, Vol:111, ISSN:1932-7447, Pages:15998-16005

Aguilera-Mercado B, Herdes C, Murgich J, et al., 2006, Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils, Energy & Fuels, Vol:20, ISSN:0887-0624, Pages:327-338

Muller EA, Gubbins KE, 2001, Molecular-based equations of state for associating fluids: A review of SAFT and related approaches, Industrial & Engineering Chemistry Research, Vol:40, ISSN:0888-5885, Pages:2193-2211

Muller EA, Gelb LD, 2003, Molecular modeling of fluid-phase equilibria using an isotropic multipolar potential, Industrial & Engineering Chemistry Research, Vol:42, ISSN:0888-5885, Pages:4123-4131

Gelb LD, Muller EA, 2002, Location of phase equilibria by temperature-quench molecular dynamics simulations, Fluid Phase Equilibria, Vol:203, ISSN:0378-3812, Pages:1-14

Muller EA, 2005, Adsorption of super greenhouse gases on microporous carbons, Environmental Science & Technology, Vol:39, ISSN:0013-936X, Pages:8736-8741

Carnahan NF, Muller EA, 2006, Shape factors in equations of state. Part II. Repulsion phenomena in multicomponent chain fluids, Physical Chemistry Chemical Physics, Vol:8, ISSN:1463-9076, Pages:2619-2623

Esteves IAAC, Cruz FJAL, Mueller EA, et al., 2009, Determination of the surface area and porosity of carbon nanotube bundles from a Langmuirian analysis of sub- and supercritical adsorption data, Carbon, Vol:47, ISSN:0008-6223, Pages:948-956

Martinez-Veracoechea F, Muller EA, 2005, Temperature-quench molecular dynamics simulations for fluid phase equilibria, Molecular Simulation, Vol:31, ISSN:0892-7022, Pages:33-43

Crane AJ, Martinez-Veracoechea FJ, Escobedo FA, et al., 2008, Molecular dynamics simulation of the mesophase behaviour of a model bolaamphiphilic liquid crystal with a lateral flexible chain, Soft Matter, Vol:4, ISSN:1744-683X, Pages:1820-1829

Albo S, Muller EA, 2003, On the calculation of supercritical fluid-solid equilibria by molecular simulation, Journal of Physical Chemistry B, Vol:107, ISSN:1520-6106, Pages:1672-1678

Santiso E, Muller EA, 2002, Dense packing of binary and polydisperse hard spheres, Molecular Physics, Vol:100, ISSN:0026-8976, Pages:2461-2469

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