Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas

Alexander L. Rabinovich; Pauli O. Ripatti

doi:10.1117/12.456255

18 February 2002 Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas

Alexander L. Rabinovich, Pauli O. Ripatti

Proceedings Volume 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2002) https://doi.org/10.1117/12.456255
Event: Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2001, St. Petersburg, Russian Federation

Abstract

Monte Carlo (MC) computer simulations of hydrocarbon chain molecules were carried out; variations of all torsion angles of the chains were considered to be continuous from 0 to 360 deg in contrast to the rotational isomeric scheme. The MC method is applied to an investigation of different molecule properties such as carbon skeleton cross sectional areas and their temperature coefficients at temperatures 278 - 298 K; more than 200 unperturbed linear hydrocarbon chains CH₃- (CH₂)_x-(CHequalsCH-CH₂)_y- (CH₂)_z-CH₃ of 14 - 22 carbons with 1 - 6 methylene-interrupted cis- double bonds were studied. The molecule-fixed coordinate system with the axes along principal axes of inertia of each molecule conformation was used. A close relationship between these characteristics and the structure of the molecules was elucidated.

Citation Download Citation

Alexander L. Rabinovich and Pauli O. Ripatti "Monte Carlo simulations of hydrocarbon oligomeric chains: carbon skeleton cross-sectional areas", Proc. SPIE 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (18 February 2002); https://doi.org/10.1117/12.456255

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available