Cart
Article
Molecular Modeling of Fluid-Phase Equilibria Using an Isotropic Multipolar Potential
Full Text HTML
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Abstract
We apply a simplified intermolecular potential function to model the fluid-phase behavior of realistic multicomponent polar systems. The isotropic multipolar potential includes dispersion, repulsion, and spherically averaged multipolar contributions and has a simple isotropic mathematical form with only two adjustable parameters. These energy and size parameters may be fitted to experimental pure-component properties such as liquid densities or critical points. These potentials, coupled with large-scale temperature-quench molecular dynamics simulations, yield thermophysical data such as the temperature−density diagram of benzene and naphthalene, the high-pressure PvT properties of carbon dioxide, the vapor−liquid equilibria of 1,2-dichloroethane/cyclohexane, and the liquid−liquid equilibria of the sulfolane/n-octane/benzene system. Despite the explicit omission of both molecular shape and directionality of multipolar interactions from the potential, the results are in quantitative agreement with experimental results, suggesting that it is the average energetic interactions that dictate the gross details of fluid phase equilibria.
Citing Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 6 ACS Journal articles (5 most recent appear below).
SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide
Carlos Avendaño, Thomas Lafitte, Amparo Galindo, Claire S. Adjiman, George Jackson, and Erich A. MüllerThe Journal of Physical Chemistry B2011 Article ASAPSAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide
Carlos Avendaño, Thomas Lafitte, Amparo Galindo, Claire S. Adjiman, George Jackson, and Erich A. MüllerThe Journal of Physical Chemistry B2011 Article ASAPAn application of the “top-down” concept for the development of accurate coarse-grained intermolecular potentials of complex fluids is presented. With the more common “bottom-up” procedure, coarse-grained models are constructed from a suitable ...
Self-Assembly of T-Shaped Polyphilic Molecules in Solvent Mixtures
Andrew J. Crane and Erich A. MüllerThe Journal of Physical Chemistry B2011 115 (16), 4592-4605Self-Assembly of T-Shaped Polyphilic Molecules in Solvent Mixtures
Andrew J. Crane and Erich A. MüllerThe Journal of Physical Chemistry B2011 115 (16), 4592-4605Coarse-grained molecular simulations of a model of a T-shaped polyphilic molecule in the presence of solvents are presented. The target molecules are liquid crystal bolaamphiphiles with grafted lateral side chains. The main core of the molecule ...
Lennard-Jones Fluid and Diffusivity: Validity of the Hard-Sphere Model for Diffusion in Simple Fluids and Application to CO2
R. Ravi and V. GuruprasadIndustrial & Engineering Chemistry Research2008 47 (4), 1297-1303Lennard-Jones Fluid and Diffusivity: Validity of the Hard-Sphere Model for Diffusion in Simple Fluids and Application to CO2
R. Ravi and V. GuruprasadIndustrial & Engineering Chemistry Research2008 47 (4), 1297-1303The validity of the hard-sphere (HS) model in determining the self-diffusion coefficient of simple fluids is studied using the Lennard-Jones (LJ) fluid as a test fluid. The latest simulation results on the LJ fluid are used along with the various ...
Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations
Guillaume Galliero, Carlos Nieto-Draghi, Christian Boned, Josep B. Avalos, Allan D. Mackie, Antoine Baylaucq, and François MontelIndustrial & Engineering Chemistry Research2007 46 (15), 5238-5244Molecular Dynamics Simulation of Acid Gas Mixtures: A Comparison between Several Approximations
Guillaume Galliero, Carlos Nieto-Draghi, Christian Boned, Josep B. Avalos, Allan D. Mackie, Antoine Baylaucq, and François MontelIndustrial & Engineering Chemistry Research2007 46 (15), 5238-5244Molecular dynamics simulations of CH4, CO2, H2S, and their mixtures, chosen as representative of acid gas mixtures, have been performed. Static properties (pressure or density) and dynamic properties (shear viscosity) have been computed. A comparison has ...
Mesoscopic Simulation of Aggregation of Asphaltene and Resin Molecules in Crude Oils
B. Aguilera-Mercado, C. Herdes, J. Murgich, and E. A. MüllerEnergy & Fuels2006 20 (1), 327-338Mesoscopic Simulation of Aggregation of Asphaltene and Resin Molecules in Crude Oils
B. Aguilera-Mercado, C. Herdes, J. Murgich, and E. A. MüllerEnergy & Fuels2006 20 (1), 327-338A molecular model for simulating the aggregation of asphaltenes and resins in crude oils on a mesoscale is proposed. The asphaltene molecules are treated as discotic seven-center Lennard-Jonesium molecules, the resins are modeled as single spheres, and ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Published In Issue August 20, 2003
- Resubmitted for review January 15, 2003
Revised manuscript received May 29, 2003
Accepted June 11, 2003
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
