Application of computer simulation techniques to macromolecular theories

Moshe Gottlieb

doi:10.1016/0097-8485(77)85004-3

Application of computer simulation techniques to macromolecular theories

Moshe Gottlieb

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

17 Scopus citations

Abstract

A computer simulation method is suggested as a technique for the verification of molecular theories. The method is applied to a three-bead-two-rod model commonly used for modeling polymer molecules. A discrete model is developed and an algorithm for the generation of an equilibrium probability distribution function for the angle between the two rods is formulated. The results tend to support the predictions of equilibrium statistical mechanics when formulated with constraints, rather than the predictions of random walk statistics when constraints are not included in the initial formulation.

Original language	English
Pages (from-to)	155-160
Number of pages	6
Journal	Computers and Chemistry
Volume	1
Issue number	3
DOIs	https://doi.org/10.1016/0097-8485(77)85004-3
State	Published - 1 Jan 1977
Externally published	Yes

ASJC Scopus subject areas

Biotechnology
Applied Microbiology and Biotechnology
General Chemical Engineering

Access to Document

10.1016/0097-8485(77)85004-3

Cite this

@article{012ea3f55955493cada96c1bd7de112e,

title = "Application of computer simulation techniques to macromolecular theories",

abstract = "A computer simulation method is suggested as a technique for the verification of molecular theories. The method is applied to a three-bead-two-rod model commonly used for modeling polymer molecules. A discrete model is developed and an algorithm for the generation of an equilibrium probability distribution function for the angle between the two rods is formulated. The results tend to support the predictions of equilibrium statistical mechanics when formulated with constraints, rather than the predictions of random walk statistics when constraints are not included in the initial formulation.",

author = "Moshe Gottlieb",

note = "Funding Information: Acknowledgements-The author wishes to acknowledge financial support from the National Science Foundation Grant ENG 75-01092 to R. B. Bird. Thanks are due to Prof. W. E. Stewart and Prof. C. F. Cur& for their continued interest and helpful comments, and to Mr. R. K. Prud{\textquoteright}homme for productive discussions. The idea of making a molecular dynamics calculation originated in a graduate Computer Science course taught by Prof. D. Greenspan. It is a pleasure to thank Prof. R. B. Bird without whose guidance and advice this work was not possible.",

year = "1977",

month = jan,

day = "1",

doi = "10.1016/0097-8485(77)85004-3",

language = "English",

volume = "1",

pages = "155--160",

journal = "Computers and Chemistry",

issn = "0097-8485",

publisher = "Elsevier Ltd.",

number = "3",

}

TY - JOUR

T1 - Application of computer simulation techniques to macromolecular theories

AU - Gottlieb, Moshe

N1 - Funding Information: Acknowledgements-The author wishes to acknowledge financial support from the National Science Foundation Grant ENG 75-01092 to R. B. Bird. Thanks are due to Prof. W. E. Stewart and Prof. C. F. Cur& for their continued interest and helpful comments, and to Mr. R. K. Prud’homme for productive discussions. The idea of making a molecular dynamics calculation originated in a graduate Computer Science course taught by Prof. D. Greenspan. It is a pleasure to thank Prof. R. B. Bird without whose guidance and advice this work was not possible.

PY - 1977/1/1

Y1 - 1977/1/1

N2 - A computer simulation method is suggested as a technique for the verification of molecular theories. The method is applied to a three-bead-two-rod model commonly used for modeling polymer molecules. A discrete model is developed and an algorithm for the generation of an equilibrium probability distribution function for the angle between the two rods is formulated. The results tend to support the predictions of equilibrium statistical mechanics when formulated with constraints, rather than the predictions of random walk statistics when constraints are not included in the initial formulation.

AB - A computer simulation method is suggested as a technique for the verification of molecular theories. The method is applied to a three-bead-two-rod model commonly used for modeling polymer molecules. A discrete model is developed and an algorithm for the generation of an equilibrium probability distribution function for the angle between the two rods is formulated. The results tend to support the predictions of equilibrium statistical mechanics when formulated with constraints, rather than the predictions of random walk statistics when constraints are not included in the initial formulation.

UR - http://www.scopus.com/inward/record.url?scp=1642281980&partnerID=8YFLogxK

U2 - 10.1016/0097-8485(77)85004-3

DO - 10.1016/0097-8485(77)85004-3

M3 - Article

AN - SCOPUS:1642281980

SN - 0097-8485

VL - 1

SP - 155

EP - 160

JO - Computers and Chemistry

JF - Computers and Chemistry

IS - 3

ER -

Application of computer simulation techniques to macromolecular theories

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this