Temperature and Pressure Effects on Local Structure and Chain Packing in cis‐1,4‐Polybutadiene from Detailed Molecular Dynamics Simulations

摘要: We present results for the temperature and pressure dependence of local structure chain packing in cis-1,4-polybutadiene (cis-1,4-PB) from detailed molecular dynamics (MD) simulations with a united-atom model. The have been executed NPT statistical ensemble parallel, multiple time step MD algorithm, which allowed us to access simulation times up 1 μs. Because this, 32 C 128 cis-1,4-PB system was successfully simulated " over wide range (from 430 195 K) atm 3 kbar) conditions. Simulation predictions are reported the: (a) density; (b) characteristic ratio, n ; (c) intermolecular pair distribution function, g(r), static factor, S(q), first peak position, Q max , S(q) pattern; (d) free volume around each monomer unit along polymer system. These were thoroughly compared against available experimental data. One most important findings this work is that component vs. q plot representing intramolecular contributions fully deuterated sample exhibits monotonic decrease remains completely unaffected by pressure. In contrast, contribution distinct paak (at aroun 1.4 A -1 ) whose position shift towards higher values as raised, accompanied its intensity.