Quantitative lattice simulations of the structure and thermodynamics of macromolecules

A. Indrakanti; J. K. Maranas; A. Z. Panagiotopoulos; S. K. Kumar

doi:10.1021/ma011379s

Quantitative lattice simulations of the structure and thermodynamics of macromolecules

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

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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 language	English (US)
Pages (from-to)	8596-8599
Number of pages	4
Journal	Macromolecules
Volume	34
Issue number	25
DOIs	https://doi.org/10.1021/ma011379s
State	Published - Dec 4 2001

All Science Journal Classification (ASJC) codes

Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1021/ma011379s

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AU - Indrakanti, A.

AU - Maranas, J. K.

AU - Panagiotopoulos, A. Z.

AU - Kumar, S. K.

PY - 2001/12/4

Y1 - 2001/12/4

N2 - 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.

AB - 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.

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JO - Macromolecules

JF - Macromolecules

IS - 25

ER -

Quantitative lattice simulations of the structure and thermodynamics of macromolecules

Abstract

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