Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme

Theodora Spyriouni, Ioannis Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

A new iterative Monte Carlo simulation scheme is presented for the efficient prediction of fluid-phase equilibria of mixtures containing long chain molecules. Using realistic molecular potentials, the high-pressure vapor-liquid and liquid-liquid equilibria of binary mixtures of ethane or ethylene with C16 to C40 normal alkanes are calculated. Excellent agreement between experimental data and molecular simulation is obtained in all cases.

Original languageEnglish
Pages (from-to)4466-4469
Number of pages4
JournalPhysical Review Letters
Volume80
Issue number20
Publication statusPublished - 1998
Externally publishedYes

Fingerprint

Vapor Pressure
Alkanes
Ethane
liquids
molecules
simulation
data simulation
ethane
alkanes
binary mixtures
ethylene
vapors
fluids
predictions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme. / Spyriouni, Theodora; Economou, Ioannis; Theodorou, Doros N.

In: Physical Review Letters, Vol. 80, No. 20, 1998, p. 4466-4469.

Research output: Contribution to journalArticle

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