Structure and thermodynamics of homogeneousdendriticpolymer solutions: Computer simulation, integralequation, and latticecluster theory
Lue, L. and Prausnitz, J. M. (1997) Structure and thermodynamics of homogeneousdendriticpolymer solutions: Computer simulation, integralequation, and latticecluster theory. Macromolecules, 30 (21). pp. 66506657.
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We present some calculated structural and thermodynamic properties of homogeneousdendriticpolymer solutions using computer simulation methods, integralequation theory, and latticecluster theory. MonteCarlo methods are used to sample conformations of polymer molecules. From these conformations, we first compute two properties of the polymer: the distribution of segments within the molecule and the radius of gyration. Simulations for nonattracting polymer pairs give the potential of mean force and the second virial coefficient. Given the potential of mean force between polymer molecules, we use integralequation theory to calculate the equation of state of an athermal solution at low polymer concentrations. We apply latticecluster theory to obtain solvent activities and liquid liquid equilibria for homogeneousdendritic polymers in nonathermal concentrated solution. There is little difference between the vapor pressures of solutions of linear polymers and homogeneousdendritic polymers. However, there is a modest difference between the liquidliquid coexistence curve for linearpolymer solutions and homogeneousdendrimer solutions. The critical temperatures of dendrimer solutions are lower than those of solutions containing corresponding linear polymers. This difference rises with increasing generation number and decreasing separator length.


Item type: Article ID code: 38469 Dates: DateEvent20 October 1997PublishedNotes: English Article YD345 MACROMOLECULES Subjects: Science > Chemistry
Science > Chemistry > Physical and theoretical chemistryDepartment: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 13 Mar 2012 16:23 Last modified: 08 Apr 2024 18:04 URI: https://strathprints.strath.ac.uk/id/eprint/38469