Molecular Dynamics Analysis of Coupling between Librational Motions and Isomeric Jumps in Chain Molecules | Zendy

Canan Baysal | Zendy; Ali Rana Atılgan | Zendy; Burak Erman | Zendy; İvet Bahar | Zendy

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Molecular Dynamics Analysis of Coupling between Librational Motions and Isomeric Jumps in Chain Molecules

Author(s) -

Canan Baysal,

Ali Rana Atılgan,

Burak Erman,

İvet Bahar

Publication year - 1996

Publication title -

macromolecules

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.994

H-Index - 313

eISSN - 1520-5835

pISSN - 0024-9297

DOI - 10.1021/ma9508818

Subject(s) - dihedral angle , chemistry , relaxation (psychology) , molecular dynamics , coupling (piping) , chemical physics , molecular physics , chain (unit) , libration (molecule) , molecule , distortion (music) , dimer , crystallography , computational chemistry , hydrogen bond , physics , materials science , quantum mechanics , geometry , psychology , social psychology , point (geometry) , organic chemistry , mathematics , metallurgy , amplifier , cmos , optoelectronics

The coupling between librational motions and rotational isomeric jumps in polymers is investigated. Librations originate from bond stretching, bond angle distortion, and small-amplitude fluctuations in the bond dihedral angles. Molecular dynamics trajectories for a polymer chain of 100 bonds in vacuo are used for assessing the contribution of librations to the dynamic behavior of chains. Each trajectory is resolved into two sets of components, low and high frequency, representing bond rotameric transitions and librations, respectively. Librational motions are observed to be strongly correlated with the rotational jumps of bonds between isomeric states. In fact, the passage from an isomeric state to another is accompanied by an enhancement in librational motions. Examination of the contribution of librations to the local relaxation behavior of polymers indicates that librations affect the mechanism of motion via two opposing effects. On the one hand, they provide an additional degree of freedom which cause...

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