177 results found
Cumicheo C, Cartes M, Segura H, et 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
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.
Mejia A, Cartes M, Segura H, et 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
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
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.
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
Papaioannou V, Lafitte T, Avendano C, et 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
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
Müller E, 2014, Editorial, Adsorption Science and Technology, Vol: 32, ISSN: 0263-6174
Mueller EA, 2014, Adsorption Science & Technology Interface Science for Advanced Materials & Technologies, ADSORPTION SCIENCE & TECHNOLOGY, Vol: 32, Pages: I-II, ISSN: 0263-6174
Jackson G, Galindo A, Adjiman CS, et al., 2014, Employing a SAFT equation of state to obtain force fields for use in coarse-grained molecular simulations, Pages: 1231-1232
Forte E, Haslam AJ, Jackson G, et 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
Lafitte T, Apostolakou A, Avendano C, et al., 2013, Accurate statistical associating fluid theory for chain molecules formed from Mie segments, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606
Lu L, Wang S, Muller EA, et 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.
Long Y, Palmer JC, Coasne B, et 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
Dominguez H, Haslam AJ, Jackson G, et 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
Santiso EE, Herdes C, Mueller EA, 2013, On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics, ENTROPY, Vol: 15, Pages: 3734-3745
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
Herdes C, Prosenjak C, Roman S, et al., 2013, Fundamental Studies of Methyl Iodide Adsorption in DABCO Impregnated Activated Carbons, LANGMUIR, Vol: 29, Pages: 6849-6855, ISSN: 0743-7463
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
Avendano C, Lafitte T, Adjiman CS, et al., 2013, SAFT-gamma Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 117, Pages: 2717-2733, ISSN: 1520-6106
Rahman S, Braga C, Lobanova O, et al., 2013, The importance of intra-and inter-molecular interactions in the development of coarse-grained models for chain fluids using SAFT-γ mie in molecular simulations, Pages: 1131-1132
Lobanova O, Herdes C, Jackson G, et al., 2013, Development of a coarse-grained force field for aqueous non-ionic surfactant systems using a molecular based equation of state, Pages: 1133-1135
Frentrup H, Hart KE, Colina CM, et al., 2013, Direct simulations of molecular transport and permeation of gases in polymeric membrane materials for separation processes, Pages: 868-869
Frentrup H, Muller EA, 2013, Confinement and adsorption of fluids in nanoporous materials from molecular dynamics simulations: Influence on membrane separation performance, Pages: 61-62
Jover J, Haslam AJ, Galindo A, et al., 2012, Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules, JOURNAL OF CHEMICAL PHYSICS, Vol: 137, ISSN: 0021-9606
Müller EA, 2012, What carnot's father taught his son about thermodynamics, Chemical Engineering Education, Vol: 46, Pages: 165-170, ISSN: 0009-2479
Kumar KV, Mueller EA, Rodriguez-Reinoso F, 2012, Effect of Pore Morphology on the Adsorption of Methane/Hydrogen Mixtures on Carbon Micropores, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 11820-11829, ISSN: 1932-7447
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