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 language | English |
|---|---|
| Pages (from-to) | 215-222 |
| Number of pages | 8 |
| Journal | Fluid Phase Equilibria |
| Volume | 265 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 2008 Mar 25 |
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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 journal › Article
}
TY - JOUR
T1 - Hydrogen-bonding athermal lattice chains compared with associating hard-sphere chains
AU - Lee, Chul Soo
AU - Kang, Jeong Won
AU - Lee, Ju Ho
AU - Yoo, Ki Pung
PY - 2008/3/25
Y1 - 2008/3/25
N2 - 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.
AB - 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.
KW - Association
KW - Athermal lattice chains
KW - Equations of state
KW - Molecular simulation
UR - http://www.scopus.com/inward/record.url?scp=39749116143&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=39749116143&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2008.01.005
DO - 10.1016/j.fluid.2008.01.005
M3 - Article
VL - 265
SP - 215
EP - 222
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - 1-2
ER -