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

Research output: Contribution to journal › Article › peer-review

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

Access to Document

10.1021/ma011379s

Cite this

@article{6d19331ce23a490897d06cb1482c833f,

title = "Quantitative lattice simulations of the structure and thermodynamics of macromolecules",

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.",

author = "A. Indrakanti and Maranas, \{J. K.\} and Panagiotopoulos, \{A. Z.\} and Kumar, \{S. K.\}",

year = "2001",

month = dec,

day = "4",

doi = "10.1021/ma011379s",

language = "English (US)",

volume = "34",

pages = "8596--8599",

journal = "Macromolecules",

issn = "0024-9297",

publisher = "American Chemical Society",

number = "25",

}

TY - JOUR

T1 - Quantitative lattice simulations of the structure and thermodynamics of macromolecules

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.

UR - https://www.scopus.com/pages/publications/0035808058

UR - https://www.scopus.com/inward/citedby.url?scp=0035808058&partnerID=8YFLogxK

U2 - 10.1021/ma011379s

DO - 10.1021/ma011379s

M3 - Article

AN - SCOPUS:0035808058

SN - 0024-9297

VL - 34

SP - 8596

EP - 8599

JO - Macromolecules

JF - Macromolecules

IS - 25

ER -

Quantitative lattice simulations of the structure and thermodynamics of macromolecules

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this