Space-Dependent Dynamics in 1,4-Polybutadiene Nanocomposite

Molecular Dynamics of a 1 , 4 - Polybutadiene Melt

We have made detailed comparison of the local and chain dynamics of a melt of 1,4-polybutadiene (PBD) as determined from experiment and molecular dynamics simulation at 353 K. The PBD was found to have a random microstructure consisting of 40% cis, 50% trans and 10% 1,2-vinyl units with a number average degree of polymerization = 25.4. Local (conformational) dynamics were studied via measu...

Time-Dependent Real-Space Renormalization Group Method

In this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent Hamiltonians. We drive the time-dependent recursion relations for the renormalized tight-binding Hamiltonian by decimating selective sites of lattice iteratively. The formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...

Structure and Dynamics of Nanocomposite Polymer Electrolytes

13C NMR Spin-Lattice Relaxation and Conformational Dynamics in a 1,4-Polybutadiene Melt

We have performed molecular dynamics (MD) simulations of a melt of 1,4-polybutadiene (PBD, 1622 Da) over the temperature range 400-273 K. 13C NMR spin-lattice relaxation times (T1) and nuclear Overhauser enhancement (NOE) values have been measured from 357 to 272 K for 12 different resonances. The T1 and NOE values obtained from simulation C-H vector P2(t) orientational autocorrelation function...

A molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt

We have carried out atomistic molecular dynamics simulations of a melt of 1,4-poly~butadiene! from temperatures well above the experimentally observed merging of the primary a process and secondary b process down to temperatures approaching the experimentally observed bifurcation temperature. The relaxation strength and maximum loss frequency and its temperature dependence for the combined a-b ...