Structure and thermodynamics of homogeneous-dendritic-polymer solutions: Computer simulation, integral-equation, and lattice-cluster theory

L. Lue, J. M. Prausnitz

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

We present some calculated structural and thermodynamic properties of homogeneous-dendritic-polymer solutions using computer simulation methods, integral-equation theory, and lattice-cluster theory. Monte-Carlo 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 integral-equation theory to calculate the equation of state of an athermal solution at low polymer concentrations. We apply lattice-cluster theory to obtain solvent activities and liquid- liquid equilibria for homogeneous-dendritic polymers in nonathermal concentrated solution. There is little difference between the vapor pressures of solutions of linear polymers and homogeneous-dendritic polymers. However, there is a modest difference between the liquid-liquid coexistence curve for linear-polymer solutions and homogeneous-dendrimer 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.
LanguageEnglish
Pages6650-6657
Number of pages8
JournalMacromolecules
Volume30
Issue number21
Publication statusPublished - 20 Oct 1997

Fingerprint

Dendrimers
Polymer solutions
Integral equations
Polymers
Thermodynamics
Computer simulation
Liquids
Molecules
Conformations
Separators
Vapor pressure
Equations of state
Structural properties
Monte Carlo methods
Thermodynamic properties

Keywords

  • monte-carlo simulations
  • monomer structure
  • starburst dendrimers
  • blends
  • compressibility
  • chemistry
  • molecules
  • topology
  • micelles
  • shape

Cite this

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title = "Structure and thermodynamics of homogeneous-dendritic-polymer solutions: Computer simulation, integral-equation, and lattice-cluster theory",
abstract = "We present some calculated structural and thermodynamic properties of homogeneous-dendritic-polymer solutions using computer simulation methods, integral-equation theory, and lattice-cluster theory. Monte-Carlo 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 integral-equation theory to calculate the equation of state of an athermal solution at low polymer concentrations. We apply lattice-cluster theory to obtain solvent activities and liquid- liquid equilibria for homogeneous-dendritic polymers in nonathermal concentrated solution. There is little difference between the vapor pressures of solutions of linear polymers and homogeneous-dendritic polymers. However, there is a modest difference between the liquid-liquid coexistence curve for linear-polymer solutions and homogeneous-dendrimer 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.",
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Structure and thermodynamics of homogeneous-dendritic-polymer solutions: Computer simulation, integral-equation, and lattice-cluster theory. / Lue, L.; Prausnitz, J. M.

In: Macromolecules, Vol. 30, No. 21, 20.10.1997, p. 6650-6657.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Structure and thermodynamics of homogeneous-dendritic-polymer solutions: Computer simulation, integral-equation, and lattice-cluster theory

AU - Lue, L.

AU - Prausnitz, J. M.

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PY - 1997/10/20

Y1 - 1997/10/20

N2 - We present some calculated structural and thermodynamic properties of homogeneous-dendritic-polymer solutions using computer simulation methods, integral-equation theory, and lattice-cluster theory. Monte-Carlo 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 integral-equation theory to calculate the equation of state of an athermal solution at low polymer concentrations. We apply lattice-cluster theory to obtain solvent activities and liquid- liquid equilibria for homogeneous-dendritic polymers in nonathermal concentrated solution. There is little difference between the vapor pressures of solutions of linear polymers and homogeneous-dendritic polymers. However, there is a modest difference between the liquid-liquid coexistence curve for linear-polymer solutions and homogeneous-dendrimer 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.

AB - We present some calculated structural and thermodynamic properties of homogeneous-dendritic-polymer solutions using computer simulation methods, integral-equation theory, and lattice-cluster theory. Monte-Carlo 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 integral-equation theory to calculate the equation of state of an athermal solution at low polymer concentrations. We apply lattice-cluster theory to obtain solvent activities and liquid- liquid equilibria for homogeneous-dendritic polymers in nonathermal concentrated solution. There is little difference between the vapor pressures of solutions of linear polymers and homogeneous-dendritic polymers. However, there is a modest difference between the liquid-liquid coexistence curve for linear-polymer solutions and homogeneous-dendrimer 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.

KW - monte-carlo simulations

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KW - blends

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KW - molecules

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KW - micelles

KW - shape

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