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Chemical Product and Process Modeling

Ed. by Sotudeh-Gharebagh, Rhamat / Mostoufi, Navid / Chaouki, Jamal

CiteScore 2017: 0.96

SCImago Journal Rank (SJR) 2017: 0.295
Source Normalized Impact per Paper (SNIP) 2017: 0.347

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Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids

Sang Kyu Kwak / Jayant K Singh / Jhumpa Adhikari
Published Online: 2007-07-27 | DOI: https://doi.org/10.2202/1934-2659.1097

The Morse potential energy function (PEF) is considered regarding the characterization of interaction forces of particles with tuning parameters. Phase coexistence of Morse fluids is predicted for different steepness and range of the PEF parameters using the grand-canonical transition matrix Monte Carlo (GC-TMMC) method, with quantification of the parameter S, which is the product of a constant with a unit of reciprocal length and the equilibrium distance between two molecules. We found that a lower limit of S exists bounded by infinite critical temperature. The critical properties of the vapor-liquid equilibrium curves are estimated using a rectilinear diameter method and a scaling law approach. A Clausius-Clayperon type relation of S and critical temperature is derived in this work. Vapor-liquid surface tension of Morse fluids by finite size scaling and GC-TMMC is also reported. Surface tensions are found to be higher at lower S.

Keywords: molecular simulation; Morse potential; critical properties; grand-canonical transition matrix Monte Carlo

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Published Online: 2007-07-27

Citation Information: Chemical Product and Process Modeling, Volume 2, Issue 3, ISSN (Online) 1934-2659, DOI: https://doi.org/10.2202/1934-2659.1097.

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