Conformational dynamics and relaxation in bulk polybutadienes: A molecular dynamics simulation study
作者： Richard Hayes Gee , Richard Hays Boyd
DOI: 10.1063/1.468229
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摘要: Conformational dynamics and relaxation of the torsional angle autocorrelation (ACF) function in bulk polybutadienes (PBD) have been studied over a wide temperature range via molecular simulations. All trans, all cis 70 mol % trans were configurations systems studied. Companion studies these phantom state also carried out to illuminate effects packing bulk. transitions at –CH2–CH= bond alpha double –CH2–CH2– beta monitored. The activation energies for overall transition rates α β found correspond both states one barrier height their respective potentials. A considerable degree correlation was between second neighbor bonds. At trans‐PBD correlated conformational changes across predominated but when conformation common also. In cis‐PBD, du...
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