Citations (28)
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Read on this site (5)
Pedro Morgado, Olga Lobanova, Erich A. Müller, George Jackson, Miguel Almeida & Eduardo J. M. Filipe. (2016) SAFT-γ 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 114:18, pages 2597-2614.
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Harry Cárdenas & Andrés Mejía. (2016) Phase behaviour and interfacial properties of ternary system CO2 + n-butane + n-decane: coarse-grained theoretical modelling and molecular simulations. Molecular Physics 114:18, pages 2627-2640.
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Julio Jover, Amparo Galindo, George Jackson, Erich A. Müller & Andrew J. Haslam. (2015) Fluid–fluid coexistence in an athermal colloid–polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation. Molecular Physics 113:17-18, pages 2608-2628.
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Olga Lobanova, Carlos Avendaño, Thomas Lafitte, Erich A. Müller & George Jackson. (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 113:9-10, pages 1228-1249.
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Thomas Lafitte, Carlos Avendaño, Vasileios Papaioannou, Amparo Galindo, Claire
S. Adjiman, George Jackson & Erich
A. Müller. (2012) SAFT-γ force field for the simulation of molecular fluids: 3. Coarse-grained models of benzene and hetero-group models of n-decylbenzene. Molecular Physics 110:11-12, pages 1189-1203.
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Articles from other publishers (23)
Jia Yuan Chng & David S. Sholl. (2023) Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks. ACS Applied Materials & Interfaces 15:31, pages 37828-37836.
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Gustavo Chaparro & Erich A. Müller. (2023) Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid. The Journal of Chemical Physics 158:18.
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Marcus J. Tillotson, Nikolaos I. Diamantonis, Corneliu Buda, Leslie W. Bolton & Erich A. Müller. (2023) Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities. Physical Chemistry Chemical Physics 25:18, pages 12607-12628.
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Gerard Alonso, Gustavo Chaparro, Marcela Cartes, Erich A. Müller & Andrés Mejía. (2020) Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics. Molecules 25:7, pages 1499.
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Guadalupe Jiménez-SerratosTim S. TottonGeorge Jackson & Erich A. Müller. (2019) Aggregation Behavior of Model Asphaltenes Revealed from Large-Scale Coarse-Grained Molecular Simulations. The Journal of Physical Chemistry B 123:10, pages 2380-2396.
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Sadia Rahman, Olga Lobanova, Guadalupe Jiménez-Serratos, Carlos Braga, Vasilios Raptis, Erich A. Müller, George Jackson, Carlos Avendaño & Amparo Galindo. (2018) SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions. The Journal of Physical Chemistry B 122:39, pages 9161-9177.
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Guadalupe Jiménez-SerratosCarmelo HerdesAndrew J. HaslamGeorge JacksonErich A. Müller. (2017) Group Contribution Coarse-Grained Molecular Simulations of Polystyrene Melts and Polystyrene Solutions in Alkanes Using the SAFT-γ Force Field. Macromolecules 50:12, pages 4840-4853.
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Åsmund Ervik, Guadalupe Jiménez Serratos & Erich A. Müller. (2017)
raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT-
Mie force field
. Computer Physics Communications 212, pages 161-179.
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José Matías Garrido, Andrés Mejía, Manuel M. Piñeiro, Felipe J. Blas & Erich A. Müller. (2016) Interfacial tensions of industrial fluids from a molecular‐based square gradient theory. AIChE Journal 62:5, pages 1781-1794.
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Olga Lobanova, Andrés Mejía, George Jackson & Erich A. Müller. (2016) SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes. The Journal of Chemical Thermodynamics 93, pages 320-336.
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Carlos Nieto-Draghi, Guillaume Fayet, Benoit Creton, Xavier Rozanska, Patricia Rotureau, Jean-Charles de Hemptinne, Philippe Ungerer, Bernard Rousseau & Carlo Adamo. (2015) A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chemical Reviews 115:24, pages 13093-13164.
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Carmelo Herdes, Tim S. Totton & Erich A. Müller. (2015) Coarse grained force field for the molecular simulation of natural gases and condensates. Fluid Phase Equilibria 406, pages 91-100.
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Andrés Mejía, Marcela Cartes, Hugo Segura & Erich A. Müller. (2014) Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures. Journal of Chemical & Engineering Data 59:10, pages 2928-2941.
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Carlos Avendaño, Thomas Lafitte, Claire S. Adjiman, Amparo Galindo, Erich A. Müller & George Jackson. (2013) SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes. The Journal of Physical Chemistry B 117:9, pages 2717-2733.
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Erich A. Müller & Andrés Mejía. (2011)
Comparison of United-Atom Potentials for the Simulation of Vapor–Liquid Equilibria and Interfacial Properties of Long-Chain
n
-Alkanes up to
n
-C
100
. The Journal of Physical Chemistry B 115:44, pages 12822-12834.
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Andrew J. CraneErich A. Müller. (2011) Self-Assembly of T-Shaped Polyphilic Molecules in Solvent Mixtures. The Journal of Physical Chemistry B 115:16, pages 4592-4605.
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Andrew J. Crane & Erich A. Müller. (2011) Global phase behaviour of polyphilic tapered dendrons. Soft Matter 7:16, pages 7465.
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Carlos Avendaño & Erich A. Müller. (2011) Liquid crystalline behavior of a coarse-grained model of shape-persistent macrocycles with flexible attractive chains. Soft Matter 7:5, pages 1694-1701.
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Katherine R. S. Shaul, Andrew J. Schultz & David A. Kofke. (2010) The effect of truncation and shift on virial coefficients of Lennard–Jones potentials. Collection of Czechoslovak Chemical Communications 75:4, pages 447-462.
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Erich A. Müller & Andrés Mejía. (2009) Interfacial properties of selected binary mixtures containing n-alkanes. Fluid Phase Equilibria 282:2, pages 68-81.
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Francisco J. Martínez-Veracoechea & Fernando A. Escobedo. (2009) Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory. Macromolecules 42:5, pages 1775-1784.
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Jared T. Fern, David J. Keffer & William V. Steele. (2007) Vapor−Liquid Equilibrium of Ethanol by Molecular Dynamics Simulation and Voronoi Tessellation. The Journal of Physical Chemistry B 111:46, pages 13278-13286.
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Jared T. Fern, David J. Keffer & William V. Steele. (2007) Measuring Coexisting Densities from a Two-Phase Molecular Dynamics Simulation by Voronoi Tessellations. The Journal of Physical Chemistry B 111:13, pages 3469-3475.
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