Crystal structures, polymers setting angle

Static lattice simulation methods predict the tendency of polymers to avoid the strict regularity of a crystal by finding several lattice structures with similar energies but that vary in their chain-setting angle and cell vectors. The readiness with which the polymer sublattice in doped systems lowers its symmetry is echoed in both the defective static lattice simulations and the molecular dynamics treatment of lattice motions. In the former we observed the wide ranging response of the chains to even a small displacement of a dopant ion as described in Sections 5.3.2, 5.3.4, 5.4.2. and 5.6.3 while the dopant s power spectrum calculated in the course of the MD lattice simulations in Section 6.1 testifies to the important host-dopant interactions in potassium-doped polyacetylene. 

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