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| Creator | Title | Description | Subject | Date | ||
|---|---|---|---|---|---|---|
| 1 |
 | Bedrov, Dmitro; Smith, Grant D. | Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation study | Neutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer... | Polymer melts; 1, 4-polybutadiene melts; Pressure; Structure factor | 2004-07 |
| 2 |
 | Bedrov, Dmitro; Smith, Grant D. | Exploration of conformational phase space in polymer melts: a comparison of parallel tempering and conventional molecular dynamics simulations | Parallel tempering molecular dynamics simulations have been performed for 1,4-polybutadiene polymer melts in the 323 K-473 K temperature domain at atmospheric pressure. The parallel tempering approach provides a vast improvement in the equilibration and sampling of conformational phase space for ... | Polymer melts; 1,4-polybutadiene; Conformational phase space; Parallel tempering | 2001 |
| 3 |
 | Smith, Grant D.; Borodin, Oleg | 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 re... | Polymer melts; 1,4-polybutadiene; Chain dynamics; Conformational dynamics | 2002 |
| 4 |
 | Smith, Grant D. | On the non-Gaussianity of chain motion in unentangled polymer melts | We have investigated chain dynamics of an unentangled polybutadiene melt via molecular dynamics simulations and neutron spin echo experiments. Good short-time statistics allows for the first experimental confirmation of subdiffusive motion of polymer chains for times less than the Rouse time (T R) c... | Polymer melts; Chain dynamics; 1,4-polybutadiene melts; Neutron spin echo | 2001 |
| 5 |
 | Smith, Grant D.; Bedrov, Dmitro; Borodin, Oleg | Structural relaxation and dynamic hetrogeneity in a polymer melt at attractive surfaces | Molecular dynamics simulations of polymer melts at flat and structured surfaces reveal that, for the former, slow dynamics and increased dynamic heterogeneity for an adsorbed polymer is due to densification of the polymer in a surface layer, while, for the latter, the energy topography of the sur... | Polymer melts; Structural relaxation; Dynamic heterogeneity; Attractive surfaces; Surface energy topography; Polymer densification | 2003-06 |
| 6 |
 | Bedrov, Dmitro; Smith, Grant D. | Temperature dependent shear viscosity coefficient of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX ): a molecular dynamics simulation study | Equilibrium molecular dynamics methods were used in conjunction with linear response theory and a recently published potential-energy surface [J. Phys. Chem. B 103, 3570 (1999)] to compute the liquid shear viscosity and self-diffusion coefficient of the high explosive HMX (octahydro-1,3,5,7-tetran... | Polymer melts; HMX; Shear viscosity coefficient; Plastic-bonded explosives | 2000 |
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