Imperial College London

Professor Erich A. Muller

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

187 results found

Lobanova O, Avendaño C, Avendaño C, Lafitte T, Lafitte T, Müller EA, Jackson G, Lobanova O, Avendano C, Lafitte T, Muller EA, Jackson Get al., 2015, SAFT-γ 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: 1362-3028

© 2015 The Author(s). In this work, we develop coarse-grained (CG) force fields for water, where the effective CG intermolecular interactions between particles are estimated from an accurate description of the macroscopic experimental vapour-liquid equilibria data by means of a molecular-based equation of state. The statistical associating fluid theory for Mie (generalised Lennard-Jones) potentials of variable range (SAFT-VR Mie) is used to parameterise spherically symmetrical (isotropic) force fields for water. The resulting SAFT-γ CG models are based on the Mie (8-6) form with size and energy parameters that are temperature dependent; the latter dependence is a consequence of the angle averaging of the directional polar interactions present in water. At the simplest level of CG where a water molecule is represented as a single bead, it is well known that an isotropic potential cannot be used to accurately reproduce all of the thermodynamic properties of water simultaneously. In order to address this deficiency, we propose two CG potential models of water based on a faithful description of different target properties over a wide range of temperatures: our CGW1-vle model is parameterised to match the saturated-liquid density and vapour pressure; our other CGW1-ift model is parameterised to match the saturated-liquid density and vapour-liquid interfacial tension. A higher level of CG corresponding to two water molecules per CG bead is also considered: the corresponding CGW2-bio model is developed to reproduce the saturated-liquid density and vapour-liquid interfacial tension in the physiological temperature range, and is particularly suitable for the large-scale simulation of bio-molecular systems. A critical comparison of the phase equilibrium and transport properties of the proposed force fields is made with the more traditional atomistic models.

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

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

Theodorakis PE, Mueller EA, Craster RV, Matar OKet al., 2015, Superspreading: Mechanisms and Molecular Design, Langmuir, Vol: 31, Pages: 2304-2309, ISSN: 1520-5827

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

Coletti F, Crittenden BD, Haslam AJ, Hewitt GF, Jackson G, Jimenez-Serratos G, Macchietto S, Matar OK, Müller EA, Sileri D, Yang Jet al., 2015, Modeling of Fouling from Molecular to Plant Scale, Crude Oil Fouling: Deposit Characterization, Measurements, and Modeling, Pages: 179-320, ISBN: 9780128012567

© 2015 Elsevier Inc. All rights reserved. Chapter 5 describes a multiscale approach to modeling of crude oil fouling focused on improving understanding from the molecular level to industrial-scale systems. At the molecular scale, modeling work allows the determination of key parameters, such as diffusion coefficients and fluid physical properties, which can be used in thermodynamic equations of state and detailed fluid-dynamic models to predict fouling deposition in simple flows. At large scale, advanced system models of refinery heat exchangers and heat exchanger networks incorporate the lessons learned from the smaller scale models and provide the ability to predict the future course of fouling. It is shown how these models can be used for accurately assessing operational costs due to fouling, assisting in heat exchanger design, and devising improved operating strategies that minimize costs.

Book chapter

Yang J, Serratos MGJ, Fari-Arole DS, Muller EA, Matar OKet al., 2015, Crude Oil Fouling: Fluid Dynamics, Reactions and Phase Change, IUTAM SYMPOSIUM ON MULTIPHASE FLOWS WITH PHASE CHANGE: CHALLENGES AND OPPORTUNITIES, Vol: 15, Pages: 186-193, ISSN: 2210-9838

Journal article

Jimenez Serratos MG, Haslam AJ, Jackson G, Müller EAet al., 2014, 5. Modeling of Fouling from Molecular to Plant Scale5.2 Thermodynamic and Molecular Modeling, Crude Oil Fouling Deposit Characterization, Measurements, and Modeling, Editors: Coletti, Hewitt, Publisher: Gulf Professional Publishing, ISBN: 9780128013595

With production from unconventional rigs continuing to escalate and refineries grappling with the challenges of shale and heavier oil feedstocks, petroleum engineers and refinery managers must ensure that equipment used with today’s crude ...

Book chapter

Jimenez Serratos MG, Haslam AJ, Jackson G, Muller EAet al., 2014, 5. Modeling of Fouling from Molecular to Plant Scale5.2 Thermodynamic and Molecular Modeling, Crude Oil Fouling Deposit Characterization, Measurements, and Modeling, Editors: coletti, Hewitt, Publisher: Gulf Professional Publishing, ISBN: 9780128013595

With production from unconventional rigs continuing to escalate and refineries grappling with the challenges of shale and heavier oil feedstocks, petroleum engineers and refinery managers must ensure that equipment used with today’s crude ...

Book chapter

Cumicheo C, Cartes M, Segura H, Mueller EA, Mejia Aet al., 2014, High-pressure densities and interfacial tensions of binary systems containing carbon dioxide plus n-alkanes: (n-Dodecane, n-tridecane, n-tettadecane), FLUID PHASE EQUILIBRIA, Vol: 380, Pages: 82-92, ISSN: 0378-3812

Journal article

Muller EA, Braga C, Galindo A, 2014, Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface, Journal of Chemical Physics, Vol: 141, ISSN: 1089-7690

Molecular Dynamics simulations are performed to study the dynamical properties of molecules in the presence of a liquid-liquid (L/L) interface. In the vicinity of the interface the movement of the particles, coupled with the thermal fluctuations of the interface, can make the evaluation of properties such as the self-diffusion coefficient, particularly difficult. We explore the use of the Evans-Searles Fluctuation Theorem [D. Evans and D. Searles, Phys. Rev. E 50, 1645 (1994)] to obtain dynamical information of molecules in distinct regions of a model L/L system.We demonstrate that it is possible to analyse the effect of the interface on the mobility of molecules using a nonequilibrium approach. This information may provide a valuable insight into the understanding of dynamics of interphase mass transfer.

Journal article

Mejia A, Cartes M, Segura H, Mueller EAet al., 2014, Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide plus Decane and Carbon Dioxide plus Eicosane Mixtures, JOURNAL OF CHEMICAL AND ENGINEERING DATA, Vol: 59, Pages: 2928-2941, ISSN: 0021-9568

Journal article

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, Pages: 1267-1271, ISSN: 1948-7185

Journal article

Theodorakis PE, Müller EA, Craster RV, Matar OKet al., 2014, Insights into surfactant-assisted superspreading, Current Opinion in Colloid & Interface Science, ISSN: 1359-0294

Journal article

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, Pages: 4131-4141, ISSN: 0888-5885

We present a corresponding states correlation based on the description of fluid phase properties by means of an Mie intermolecular potential applied to tangentially bonded spheres. The macroscopic properties of this model fluid are very accurately represented by a recently proposed version of the Statistical Associating Fluid Theory (the SAFT-γ version). The Mie potential can be expressed in a conformal manner in terms of three parameters that relate to a length scale, σ, an energy scale, ε, and the range or functional form of the potential, λ, while the nonsphericity or elongation of a molecule can be appropriately described by the chain length, m. For a given chain length, correlations are given to scale the SAFT equation of state in terms of three experimental parameters: the acentric factor, the critical temperature, and the saturated liquid density at a reduced temperature of 0.7. The molecular nature of the equation of state is exploited to make a direct link between the macroscopic thermodynamic parameters used to characterize the equation of state and the parameters of the underlying Mie potential. This direct link between macroscopic properties and molecular parameters is the basis to propose a top-down method to parametrize force fields that can be used in the coarse grained molecular modeling (Monte Carlo or molecular dynamics) of fluids. The resulting correlation is of quantitative accuracy and examples of the prediction of simulations of vapor–liquid equilibria and interfacial tensions are given. In essence, we present a recipe that allows one to obtain intermolecular potentials for use in the molecular simulation of simple and chain fluids from macroscopic experimentally determined constants, namely the acentric factor, the critical temperature, and a value of the liquid density at a reduced temperature of 0.7.

Journal article

Wu L, Mueller EA, Jackson G, 2014, Understanding and Describing the Liquid-Crystalline States of Polypeptide Solutions: A Coarse-Grained Model of PBLG in DMF, MACROMOLECULES, Vol: 47, Pages: 1482-1493, ISSN: 0024-9297

Journal article

Papaioannou V, Lafitte T, Avendano C, Adjiman CS, Jackson G, Mueller EA, Galindo Aet al., 2014, Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments, JOURNAL OF CHEMICAL PHYSICS, Vol: 140, ISSN: 0021-9606

Journal article

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, Vol: 5, Pages: 405-+, ISSN: 1947-5438

Journal article

Müller E, 2014, Editorial, Adsorption Science and Technology, Vol: 32, ISSN: 0263-6174

Journal article

Mueller EA, 2014, Adsorption Science & Technology Interface Science for Advanced Materials & Technologies, ADSORPTION SCIENCE & TECHNOLOGY, Vol: 32, Pages: I-II, ISSN: 0263-6174

Journal article

Jackson G, Galindo A, Adjiman CS, Müller EAet al., 2014, Employing a SAFT equation of state to obtain force fields for use in coarse-grained molecular simulations, Pages: 1231-1232

Conference paper

Forte E, Haslam AJ, Jackson G, Mueller EAet 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, Pages: 19165-19180, ISSN: 1463-9076

Journal article

Lafitte T, Apostolakou A, Avendano C, Galindo A, Adjiman CS, Mueller EA, Jackson Get al., 2013, Accurate statistical associating fluid theory for chain molecules formed from Mie segments, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606

Journal article

Lu L, Wang S, Muller EA, Cao W, Zhu Y, Lu X, Jackson Get al., 2013, Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation, Fluid Phase Equilibria, Vol: 362, Pages: 227-234, ISSN: 0378-3812

A grand canonical Monte Carlo-simulation (GCMC) study is presented focussing on the adsorption of CO2/CH4 mixtures in different nanopore models, including pristine mesoporous carbons, carbon foams, carbon nanotubes (CNTs), and nanopore models modified with hydrophilic carboxylic groups. We also report and discuss the selectivity of the different adsorbent surfaces under a wide range of temperature and pressure. Our results show that foam structures have the highest adsorption capacity of all the pristine structures studied because of its special architecture. The selectivity markedly enhanced after modification, especially at low pressures, and modified CNTs are found to have the highest selectivity among all the models tested. The effect of temperature and pressure is evaluated and the change in the selectivity trends of modified nanopore models are in contrast to that of the pristine models. The results suggest that the separation performance in carbon nanopores is greatly affected by the nature of the architecture and the heterogeneity of the materials. These findings could be beneficial in conventional pressure swing adsorption processes and the nanoporous structures could be used as parts of mixed polymer membranes. The results of this work present some guidelines for the designing nanoporous structures in order to achieve optimal separation of CO2/CH4 mixtures.

Journal article

Long Y, Palmer JC, Coasne B, Sliwinska-Bartkowiak M, Jackson G, Mueller EA, Gubbins KEet al., 2013, On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606

Journal article

Dominguez H, Haslam AJ, Jackson G, Mueller EAet al., 2013, Modelling and understanding of the vapour-liquid and liquid-liquid interfacial properties for the binary mixture of n-heptane and perfluoro-n-hexane, JOURNAL OF MOLECULAR LIQUIDS, Vol: 185, Pages: 36-43, ISSN: 0167-7322

Journal article

Santiso EE, Herdes C, Mueller EA, 2013, On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics, ENTROPY, Vol: 15, Pages: 3734-3745

Journal article

Wu L, Jackson G, Mueller EA, 2013, Liquid Crystal Phase Behaviour of Attractive Disc-Like Particles, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, Vol: 14, Pages: 16414-16442, ISSN: 1422-0067

Journal article

Herdes C, Prosenjak C, Roman S, Mueller EAet al., 2013, Fundamental Studies of Methyl Iodide Adsorption in DABCO Impregnated Activated Carbons, LANGMUIR, Vol: 29, Pages: 6849-6855, ISSN: 0743-7463

Journal article

Mueller EA, 2013, Purification of water through nanoporous carbon membranes: a molecular simulation viewpoint, CURRENT OPINION IN CHEMICAL ENGINEERING, Vol: 2, Pages: 223-228, ISSN: 2211-3398

Journal article

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