Computer simulations of hydrocarbon chains with cis double bonds: an investigation of intramolecular bond order characteristics

Alexander L. Rabinovich; Pauli O. Ripatti

doi:10.1117/12.299595

1 January 1998 Computer simulations of hydrocarbon chains with cis double bonds: an investigation of intramolecular bond order characteristics

Alexander L. Rabinovich, Pauli O. Ripatti

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Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299595
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

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.

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Alexander L. Rabinovich and Pauli O. Ripatti "Computer simulations of hydrocarbon chains with cis double bonds: an investigation of intramolecular bond order characteristics", 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); https://doi.org/10.1117/12.299595

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