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Proceedings Paper

Computer simulations of hydrocarbon chains with cis double bonds: an investigation of intramolecular bond order characteristics
Author(s): Alexander L. Rabinovich; Pauli O. Ripatti
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Paper Abstract

Computer simulations of isolated unperturbed hydrocarbon molecules of C18 with 1-5 methylene-interrupted cis double bonds have been carried out using Monte Carlo method based on the continuum model; the energy of nonbonded interactions, torsion and electrostatic terms have been taken into account. The molecule-fixed coordinate system (with the axes along principal axes of inertia of each molecule conformation) has been used. The orientation distribution functions (rho) (9) of C-H-bonds (9 is the angle between the bond and the axis), order parameters S relative to the maximum molecule span axis have been calculated. The widths of functions (rho) (9) (factor of bond `fluctuations') turned out to be dependent on the segment chemical structure and position, fluctuations increase from the center of the chain towards the terminals, all things being equal. The orientation distributions (rho) (9) of C-H bonds flanking the double bond are the most narrow, the functions (rho) (9) of CH2- groups located between two double bonds are the most wide.

Paper Details

Date Published: 1 January 1998
PDF: 5 pages
Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); doi: 10.1117/12.299595
Show Author Affiliations
Alexander L. Rabinovich, Karelian Scientific Ctr. (Russia)
Pauli O. Ripatti, Karelian Scientific Ctr. (Russia)


Published in SPIE Proceedings Vol. 3345:
International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering
Alexander I. Melker, Editor(s)

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