Quantitative lattice simulations of the structure and thermodynamics of macromolecules

A. Indrakanti, Janna Kay Maranas, A. Z. Panagiotopoulos, S. K. Kumar

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Available off-lattice force fields were utilized for n-alkanes on a finely grained lattice. The liquid-vapor coexistence curve, the distribution of torsional angles, and the intermolecular pair distribution function, g(r), were calculated for chains N ≤ 100. The fine-grained approaches quantitatively reproduced the off-lattice behavior for chain lengths simulated to date. First phase diagrams for chains of N=100 were established. Finally, the minimum ζ values necessary to reproduce the off-lattice behavior of atomic and polymeric fluids were derived.

Original languageEnglish (US)
Pages (from-to)8596-8599
Number of pages4
JournalMacromolecules
Volume34
Issue number25
DOIs
StatePublished - Dec 4 2001

Fingerprint

Alkanes
Macromolecules
Chain length
Paraffins
Phase diagrams
Distribution functions
Vapors
Thermodynamics
Fluids
Liquids

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Indrakanti, A. ; Maranas, Janna Kay ; Panagiotopoulos, A. Z. ; Kumar, S. K. / Quantitative lattice simulations of the structure and thermodynamics of macromolecules. In: Macromolecules. 2001 ; Vol. 34, No. 25. pp. 8596-8599.
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Quantitative lattice simulations of the structure and thermodynamics of macromolecules. / Indrakanti, A.; Maranas, Janna Kay; Panagiotopoulos, A. Z.; Kumar, S. K.

In: Macromolecules, Vol. 34, No. 25, 04.12.2001, p. 8596-8599.

Research output: Contribution to journalArticle

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