A molecular dynamics study of intermolecular structure, thermodynamics and miscibility in hydrocarbon polymers

Janna K. Maranas, Maurizio Mondello, Gary S. Grest, Sanat Kumar, Pablo G. Debenedetti, William W. Graessley

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Thermodynamic and structural properties of polymers are investigated using the molecular dynamics technique to simulate chain-like hydrocarbon molecules. Miscibilities of hydrocarbon blends can be in some instances be predicted from the cohesive energy densities of the constituent pure components. This approach holds great promise; however a number of obstacles must first be overcome. It is not currently known in which instances the mixture miscibility/pure component property relation is valid. In addition, although differences in polymeric cohesive energy densities can be estimated experimentally, measurements of individual polymeric cohesive energy densities are not possible and individual values must be estimated from internal pressure data. These simulations address both of these obstacles. The cohesive energy density, internal pressure, and for the first time their ratio are assessed for chain like hydrocarbons. Intermolecular pair distribution functions are determined, and a correlation between them and those instances where miscibility may be predicted from pure component properties is identified. Correlations between chain architecture, cohesive energy density and intermolecular pair distribution functions are also investigated.

Original languageEnglish (US)
Pages (from-to)S19-S26
JournalComputers and Chemical Engineering
Volume22
Issue numberSUPPL.1
DOIs
StatePublished - 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Computer Science Applications

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