Quantitative lattice simulations of the structure and thermodynamics of macromolecules

A. Indrakanti, J. K. Maranas, Athanassios Z. Panagiotopoulos, S. K. Kumar

Research output: Contribution to journalArticle

12 Scopus citations

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

All Science Journal Classification (ASJC) codes

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

Fingerprint Dive into the research topics of 'Quantitative lattice simulations of the structure and thermodynamics of macromolecules'. Together they form a unique fingerprint.

  • Cite this