Hydrogen-bonding athermal lattice chains compared with associating hard-sphere chains

Chul Soo Lee, Jeong Won Kang, Ju Ho Lee, Ki Pung Yoo

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

With its flexibility and simplicity in derivation, the Veytsman statistics is proved to provide a powerful tool for representing association contributions to Helmholtz free energy of lattice fluids. However, based on a heuristic argument the probability function in the statistics is in need of a critical review as to its accuracy and parameter characteristics. For these purposes different probability functions were compared with molecular simulation data of associating hard-sphere chains in this work. Association energy of lattice fluids was found to be equal to the square-well depth of off-lattice fluids. The form and parameter value for probability functions were reviewed and a new probability function was proposed for the best agreements with molecular simulation data. The proposed probability function with optimized parameter yielded the average absolute deviations of monomer fractions and compressibility factors less than 0.04 and 7%, respectively.

Original languageEnglish
Pages (from-to)215-222
Number of pages8
JournalFluid Phase Equilibria
Volume265
Issue number1-2
DOIs
Publication statusPublished - 2008 Mar 25

Fingerprint

Hydrogen bonds
hydrogen
data simulation
Fluids
fluids
Statistics
statistics
square wells
Compressibility
Free energy
compressibility
flexibility
derivation
monomers
Monomers
free energy
Association reactions
deviation
energy

Keywords

  • Association
  • Athermal lattice chains
  • Equations of state
  • Molecular simulation

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Hydrogen-bonding athermal lattice chains compared with associating hard-sphere chains. / Lee, Chul Soo; Kang, Jeong Won; Lee, Ju Ho; Yoo, Ki Pung.

In: Fluid Phase Equilibria, Vol. 265, No. 1-2, 25.03.2008, p. 215-222.

Research output: Contribution to journalArticle

Lee, Chul Soo ; Kang, Jeong Won ; Lee, Ju Ho ; Yoo, Ki Pung. / Hydrogen-bonding athermal lattice chains compared with associating hard-sphere chains. In: Fluid Phase Equilibria. 2008 ; Vol. 265, No. 1-2. pp. 215-222.
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