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






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 problems employing high performance computing and Machine Learning.


Selected Publications

Journal Articles

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:405-427

Mueller EA, Mejia A, 2014, Resolving Discrepancies in the Measurements of the Interfacial Tension for the CO<sub>2</sub> + H<sub>2</sub>O Mixture by Computer Simulation, Journal of Physical Chemistry Letters, Vol:5, ISSN:1948-7185, Pages:1267-1271

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

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, 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 <i>n</i>-Alkanes up to <i>n</i>-C<sub>100</sub>, Journal of Physical Chemistry B, Vol:115, ISSN:1520-6106, Pages:12822-12834

Avendano C, Lafitte T, Galindo A, et al., 2011, SAFT-γ 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

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

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

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

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

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

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

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

Müller 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

Albo S, Müller 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

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

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

Müller 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

More Publications