TY - JOUR
T1 - Monte carlo simulations of phase coexistence for polymeric and ionic fluids
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
The author gratefully acknowledges the hospitality of Demokritos National Research Center in Athens, where this manuscript was completed. Financial support for this work has been provided by the U.S. Department of Energy, Office of basic Energy Sciences, Chemical Sciences Division. Additional support was provided by a PYI award from The National Science Foundation. Supercomputer time was provided by the Pittsburgh Supercomputing Center.
PY - 1995/3/1
Y1 - 1995/3/1
N2 - This paper reviews some recent developments in molecular simulation methodologies for the determination of phase equilibria of polymeric and ionic systems. The chain increment method which is based on an extension of Widom's test particle expression to polymeric systems can be used to calculate the chemical potentials of long chains. A recent calculation of vapor-liquid phase diagrams for a bead-spring polymeric model for chain lengths of 20, 50 and 100 based on this technique is described. The technique has also been applied to obtain the chemical potential and adsorption isotherms for confined polymers. For strongly interacting or associating fluids, such as ionic systems, conventional simulation algorithms fail because of the presence of large clusters that inhibit internal equilibration and particle transfers. Multiparticle moves and distancebiased pair transfers enable reliable calculations for such systems. Applications to calculation of phase coexistence for the restricted primitive model for ionic solutions are discussed.
AB - This paper reviews some recent developments in molecular simulation methodologies for the determination of phase equilibria of polymeric and ionic systems. The chain increment method which is based on an extension of Widom's test particle expression to polymeric systems can be used to calculate the chemical potentials of long chains. A recent calculation of vapor-liquid phase diagrams for a bead-spring polymeric model for chain lengths of 20, 50 and 100 based on this technique is described. The technique has also been applied to obtain the chemical potential and adsorption isotherms for confined polymers. For strongly interacting or associating fluids, such as ionic systems, conventional simulation algorithms fail because of the presence of large clusters that inhibit internal equilibration and particle transfers. Multiparticle moves and distancebiased pair transfers enable reliable calculations for such systems. Applications to calculation of phase coexistence for the restricted primitive model for ionic solutions are discussed.
KW - Gibbs ensemble
KW - Monte Carlo
KW - chain increment method
KW - polymers
KW - restricted primitive model
KW - simulation
KW - vaporliquid equilibrium
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U2 - 10.1016/0378-3812(94)02648-K
DO - 10.1016/0378-3812(94)02648-K
M3 - Article
AN - SCOPUS:0029273918
SN - 0378-3812
VL - 104
SP - 185
EP - 194
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
IS - C
ER -