Imperial College London

ProfessorErichMuller

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

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

 
 
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Assistant

 

Miss Raluca Leonte +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

157 results found

Herdes C, Ervik A, Mejia A, Mueller EAet al., 2018, Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-gamma Mie force field, FLUID PHASE EQUILIBRIA, Vol: 476, Pages: 9-15, ISSN: 0378-3812

JOURNAL ARTICLE

Herdes C, Petit C, Mejia A, Muller EAet al., 2018, Combined Experimental, Theoretical, and Molecular Simulation Approach for the Description of the Fluid-Phase Behavior of Hydrocarbon Mixtures within Shale Rocks, ENERGY & FUELS, Vol: 32, Pages: 5750-5762, ISSN: 0887-0624

JOURNAL ARTICLE

Jaeger F, Matar OK, Mueller EA, 2018, Bulk viscosity of molecular fluids, JOURNAL OF CHEMICAL PHYSICS, Vol: 148, ISSN: 0021-9606

JOURNAL ARTICLE

Rahman S, Lobanova O, Jimenez-Serratos G, Braga C, Raptis V, Muller EA, Jackson G, Avendano C, Galindo Aet al., 2018, SAFT-gamma Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 122, Pages: 9161-9177, ISSN: 1520-6106

JOURNAL ARTICLE

Wu L, Malijevsky A, Avendano C, Mueller EA, Jackson Get al., 2018, Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement, JOURNAL OF CHEMICAL PHYSICS, Vol: 148, ISSN: 0021-9606

JOURNAL ARTICLE

Barreda D, Perez-Mas AM, Silvestre-Albero A, Casco ME, Rudic S, Herdes C, Mueller EA, Blanco C, Santamaria R, Silvestre-Albero J, Rodriguez-Reinoso Fet al., 2017, Unusual flexibility of mesophase pitch-derived carbon materials: An approach to the synthesis of graphene, CARBON, Vol: 115, Pages: 539-545, ISSN: 0008-6223

JOURNAL ARTICLE

Ervik A, Serratos GJ, Muller EA, 2017, raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT-gamma Mie force field, COMPUTER PHYSICS COMMUNICATIONS, Vol: 212, Pages: 161-179, ISSN: 0010-4655

JOURNAL ARTICLE

Headen TF, Boek ES, Jackson G, Totton TS, Mueller EAet al., 2017, Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations, ENERGY & FUELS, Vol: 31, Pages: 1108-1125, ISSN: 0887-0624

JOURNAL ARTICLE

Jimenez-Serratos G, Herdes C, Haslam AJ, Jackson G, Muller EAet al., 2017, Group Contribution Coarse-Grained Molecular Simulations of Polystyrene Melts and Polystyrene Solutions in Alkanes Using the SAFT-gamma Force Field, MACROMOLECULES, Vol: 50, Pages: 4840-4853, ISSN: 0024-9297

JOURNAL ARTICLE

Muller EA, Mejia A, 2017, Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States, LANGMUIR, Vol: 33, Pages: 11518-11529, ISSN: 0743-7463

JOURNAL ARTICLE

Muscatello J, Mueller EA, Mostofi AA, Sutton APet al., 2017, Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization, JOURNAL OF MEMBRANE SCIENCE, Vol: 527, Pages: 180-190, ISSN: 0376-7388

JOURNAL ARTICLE

Oyewunmi OA, Kirmse CJW, Haslam AJ, Muller EA, Markides CNet al., 2017, Working-fluid selection and performance investigation of a two-phase single-reciprocating-piston heat-conversion engine, APPLIED ENERGY, Vol: 186, Pages: 376-395, ISSN: 0306-2619

JOURNAL ARTICLE

Theodorakis PE, Muller EA, Craster RV, Matar OKet al., 2017, Physical insights into the blood-brain barrier translocation mechanisms, PHYSICAL BIOLOGY, Vol: 14, ISSN: 1478-3967

JOURNAL ARTICLE

Avendano C, Jackson G, Muller EA, Escobedo FAet al., 2016, Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, Vol: 113, Pages: 9699-9703, ISSN: 0027-8424

JOURNAL ARTICLE

Braga C, Muscatello J, Lau G, Mueller EA, Jackson Get al., 2016, Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface, JOURNAL OF CHEMICAL PHYSICS, Vol: 144, ISSN: 0021-9606

JOURNAL ARTICLE

Ervik A, Lysgaard MO, Herdes C, Jimenez-Serratos G, Mueller EA, Munkejord ST, Mueller Bet al., 2016, A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes, JOURNAL OF COMPUTATIONAL PHYSICS, Vol: 327, Pages: 576-611, ISSN: 0021-9991

JOURNAL ARTICLE

Ervik A, Mejia A, Muller EA, 2016, Bottled SAFT: A Web App Providing SAFT-gamma Mie Force Field Parameters for Thousands of Molecular Fluids, JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol: 56, Pages: 1609-1614, ISSN: 1549-9596

JOURNAL ARTICLE

Herdes C, Forte E, Jackson G, Mueller EAet al., 2016, Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-gamma Mie coarse-grained force fields, ADSORPTION SCIENCE & TECHNOLOGY, Vol: 34, Pages: 64-78, ISSN: 0263-6174

JOURNAL ARTICLE

Lobanova O, Mejia A, Jackson G, Mueller EAet al., 2016, SAFT-gamma force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes, JOURNAL OF CHEMICAL THERMODYNAMICS, Vol: 93, Pages: 320-336, ISSN: 0021-9614

JOURNAL ARTICLE

Matias Garrido J, Mejia A, Pineiro MM, Blas FJ, Mueller EAet al., 2016, Interfacial Tensions of Industrial Fluids from a Molecular-Based Square Gradient Theory, AICHE JOURNAL, Vol: 62, Pages: 1781-1794, ISSN: 0001-1541

JOURNAL ARTICLE

Morgado P, Lobanova O, Muller EA, Jackson G, Almeida M, Filipe EJMet al., 2016, SAFT-gamma force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour-liquid interfacial tension data, MOLECULAR PHYSICS, Vol: 114, Pages: 2597-2614, ISSN: 0026-8976

JOURNAL ARTICLE

Muscatello J, Jaeger F, Matar OK, Mueller EAet al., 2016, Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics, ACS APPLIED MATERIALS & INTERFACES, Vol: 8, Pages: 12330-12336, ISSN: 1944-8244

JOURNAL ARTICLE

Smith ER, Mueller EA, Craster RV, Matar OKet al., 2016, A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics, SOFT MATTER, Vol: 12, Pages: 9604-9615, ISSN: 1744-683X

JOURNAL ARTICLE

Frentrup H, Hart KE, Colina CM, Müller EAet al., 2015, In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1., Membranes, Vol: 5, Pages: 99-119, ISSN: 2077-0375

We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.

JOURNAL ARTICLE

Herdes C, Santiso EE, James C, Eastoe J, Mueller EAet al., 2015, Modelling the interfacial behaviour of dilute light-switching surfactant solutions, JOURNAL OF COLLOID AND INTERFACE SCIENCE, Vol: 445, Pages: 16-23, ISSN: 0021-9797

JOURNAL ARTICLE

Herdes C, Totton TS, Mueller EA, 2015, Coarse grained force field for the molecular simulation of natural gases and condensates, FLUID PHASE EQUILIBRIA, Vol: 406, Pages: 91-100, ISSN: 0378-3812

JOURNAL ARTICLE

Jover J, Galindo A, Jackson G, Mueller EA, Haslam AJet al., 2015, Fluid-fluid coexistence in an athermal colloid-polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation, MOLECULAR PHYSICS, Vol: 113, Pages: 2608-2628, ISSN: 0026-8976

JOURNAL ARTICLE

Jover JF, Mueller EA, Haslam AJ, Galindo A, Jackson G, Toulhoat H, Nieto-Draghi Cet al., 2015, Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling, ENERGY & FUELS, Vol: 29, Pages: 556-566, ISSN: 0887-0624

JOURNAL ARTICLE

Lau GV, Ford IJ, Hunt PA, Muller EA, Jackson Get al., 2015, Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water, Journal of Chemical Physics, Vol: 142, ISSN: 1089-7690

JOURNAL ARTICLE

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