Monte carlo simulation of continuous Lennard-Jones mixtures

David A. Kofke; Eduardo D. Glandt

doi:10.1016/0378-3812(86)85032-4

Monte carlo simulation of continuous Lennard-Jones mixtures

David A. Kofke
, Eduardo D. Glandt

Department of Chemical and Biological Engineering

University of Pennsylvania

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

We report our simulation results for continuous mixtures of Lennard-Jones liquids, with parameters chosen to represent the paraffinic series of hydrocarbons. A novel, "semi-grand" ensemble is used, where each molecule is allowed to adopt all species identities during the simulation, thus modeling a truly polydisperse mixture. This approach also facilitates evaluation of the entire activity distribution, not easily determined using more conventional techniques. We have examined in detail the effect of the width of the composition distribution, from the very narrow to the very wide case.

Original language	English
Pages (from-to)	327-335
Number of pages	9
Journal	Fluid Phase Equilibria
Volume	29
Issue number	C
DOIs	https://doi.org/10.1016/0378-3812(86)85032-4
State	Published - Oct 1986

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title = "Monte carlo simulation of continuous Lennard-Jones mixtures",

abstract = "We report our simulation results for continuous mixtures of Lennard-Jones liquids, with parameters chosen to represent the paraffinic series of hydrocarbons. A novel, {"}semi-grand{"} ensemble is used, where each molecule is allowed to adopt all species identities during the simulation, thus modeling a truly polydisperse mixture. This approach also facilitates evaluation of the entire activity distribution, not easily determined using more conventional techniques. We have examined in detail the effect of the width of the composition distribution, from the very narrow to the very wide case.",

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N2 - We report our simulation results for continuous mixtures of Lennard-Jones liquids, with parameters chosen to represent the paraffinic series of hydrocarbons. A novel, "semi-grand" ensemble is used, where each molecule is allowed to adopt all species identities during the simulation, thus modeling a truly polydisperse mixture. This approach also facilitates evaluation of the entire activity distribution, not easily determined using more conventional techniques. We have examined in detail the effect of the width of the composition distribution, from the very narrow to the very wide case.

AB - We report our simulation results for continuous mixtures of Lennard-Jones liquids, with parameters chosen to represent the paraffinic series of hydrocarbons. A novel, "semi-grand" ensemble is used, where each molecule is allowed to adopt all species identities during the simulation, thus modeling a truly polydisperse mixture. This approach also facilitates evaluation of the entire activity distribution, not easily determined using more conventional techniques. We have examined in detail the effect of the width of the composition distribution, from the very narrow to the very wide case.

UR - https://www.scopus.com/pages/publications/0022789940

U2 - 10.1016/0378-3812(86)85032-4

DO - 10.1016/0378-3812(86)85032-4

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VL - 29

SP - 327

EP - 335

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

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ER -

Monte carlo simulation of continuous Lennard-Jones mixtures

Abstract

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