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

151 results found

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

Herdes C, Ervik Å, Mejía A, Müller EAet al., 2017, Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field, Fluid Phase Equilibria, ISSN: 0378-3812

© 2017 Elsevier B.V. This work reports the award-winning entry for the Ninth Industrial Fluid Properties Simulation Challenge. This worldwide competition was set with the aim of assessing the capability of molecular simulation methods and force fields to accurately predict the interfacial tension of oil + water mixtures at high temperatures and pressures. The challenge focused on predicting the liquid-liquid interfacial tension of binary mixtures of dodecane + water, toluene + water and a 50:50 (wt%) mixture of dodecane:toluene + water at 1.825 MPa (250 psig) and temperatures from 110 to 170 °C. In our entry for the challenge, we employed coarse-grained intermolecular models parametrized via a top-down technique in which an accurate equation of state is used to link experimentally observed macroscopic properties of fluids with the force-field parameters. The state-of-the-art version of the statistical associating fluid theory (SAFT) for potentials of variable range as reformulated in terms of the Mie potential is employed here. Interfacial tensions are calculated through a direct method, where an elongated simulation cell is sampled through molecular dynamics in the isobaric-isothermal constant area ensemble (NP zz AT). The coarse-grained nature of the force field allows for the accelerated calculation of relatively large systems. The binary interaction parameters that describe the cross-interactions have been obtained in previous works by fitting to interfacial tensions of the constituent binaries at lower pressures and temperatures; these are taken as constant for all conditions and mixtures studied. After disclosure of the challenge results, we observe that the interfacial properties of the mixtures are described with an error of less than 5 mN/m over the whole range of conditions, demonstrating the accuracy and transferability of the top-down SAFT-γ Mie force field approach.

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

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

Müller EA, Mejía A, 2017, Extension of the SAFT-VR Mie EoS To Model Homonuclear Rings and Its Parametrization Based on the Principle of Corresponding States., Langmuir

The statistical associating fluid theory of variable range employing a Mie potential (SAFT-VR-Mie) proposed by Lafitte et al. (J. Chem Phys. 2013, 139, 154504) is one of the latest versions of the SAFT family. This particular version has been shown to have a remarkable capability to connect experimental determinations, theoretical calculations, and molecular simulations results. However, the theoretical development restricts the model to chains of beads connected in a linear fashion. In this work, the capabilities of the SAFT-VR Mie equation of state for modeling phase equilibria are extended for the case of planar ring compounds. This modification proposed replaces the Helmholtz energy of chain formation by an empirical contribution based on a parallelism to the second-order thermodynamic perturbation theory for hard sphere trimers. The proposed expression is given in terms of an extra parameter, χ, that depends on the number of beads, ms, and the geometry of the ring. The model is used to describe the phase equilibrium for planar ring compounds formed of Mie isotropic segments for the cases of ms equals to 3, 4, 5 (two configurations), and 7 (two configurations). The resulting molecular model is further parametrized, invoking a corresponding states principle resulting in sets of parameters that can be used indistinctively in theoretical calculations or in molecular simulations without any further refinements. The extent and performance of the methodology has been exemplified by predicting the phase equilibria and vapor pressure curves for aromatic hydrocarbons (benzene, hexafluorobenzene, toluene), heterocyclic molecules (2,5-dimethylfuran, sulfolane, tetrahydro-2H-pyran, tetrahydrofuran), and polycyclic aromatic hydrocarbons (naphthalene, pyrene, anthracene, pentacene, and coronene). An important aspect of the theory is that the parameters of the model can be used directly in molecular dynamics (MD) simulations to calculate equilibrium phase properties and in

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

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

Lobanova O, Avendano C, Lafitte T, Mueller EA, Jackson Get al., 2015, SAFT-gamma force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range, MOLECULAR PHYSICS, Vol: 113, Pages: 1228-1249, ISSN: 0026-8976

JOURNAL ARTICLE

Ramrattan NS, Avendano C, Mueller EA, Galindo Aet al., 2015, A corresponding-states framework for the description of the Mie family of intermolecular potentials, MOLECULAR PHYSICS, Vol: 113, Pages: 932-947, ISSN: 0026-8976

JOURNAL ARTICLE

Theodorakis P, Kovalchuk NM, Starov VM, Muller EA, Craster RV, Matar OKet al., 2015, Superspreading: Mechanisms and Molecular Design, Mainz Material Simulation Days 2015, Pages: 29-29

CONFERENCE PAPER

Theodorakis PE, Mueller EA, Craster RV, Matar OKet al., 2015, Superspreading: Mechanisms and Molecular Design, LANGMUIR, Vol: 31, Pages: 2304-2309, ISSN: 0743-7463

JOURNAL ARTICLE

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