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

160 results found

Wand CR, Fayaz-Torshizi M, Jiménez-Serratos G, Müller EA, Frenkel Det al., 2019, Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations, Journal of Chemical Thermodynamics, Vol: 131, Pages: 620-629, ISSN: 0021-9614

© 2018 Elsevier Ltd In this paper, we benchmark a cavity-based simulation method for calculating the relative solubility of large molecules in explicit solvents. The essence of the procedure is the accounting of the Gibbs energy change associated with an alchemical thermodynamic cycle where, in sequence, a cavity is created in a solvent, a solute is inserted in the cavity and the cavity is annihilated. The Gibbs energy change is equated to the excess chemical potential allowing the comparison of solubilities in different solvents. The results obtained using the cavity-based method are compared to direct large-scale molecular dynamics simulations performed using coarse-grained models for calculating the partition coefficient of pyrene between heptane and toluene. We demonstrate the applicability of this cavity-based technique under high pressure/temperature conditions.

JOURNAL ARTICLE

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

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

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

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

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

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

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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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Lau GV, Hunt PA, Mueller EA, Jackson G, Ford IJet al., 2015, Water droplet excess free energy determined by cluster mitosis using guided molecular dynamics, JOURNAL OF CHEMICAL PHYSICS, Vol: 143, ISSN: 0021-9606

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

Wu L, Malijevsky A, Jackson G, Mueller EA, Avendano Cet al., 2015, Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders (vol 143, 044906, 2015), JOURNAL OF CHEMICAL PHYSICS, Vol: 143, ISSN: 0021-9606

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

Wu L, Malijevsky A, Jackson G, Mueller EA, Avendano Cet al., 2015, Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders, JOURNAL OF CHEMICAL PHYSICS, Vol: 143, ISSN: 0021-9606

JOURNAL ARTICLE

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