Computer melting theories

The KTHNY theory is a specific example of a defect-mediated melting theory, of which there are numerous other examples. In Section II.E we discuss some of the other 2D defect-mediated melting theories, including computer simulations of systems of interacting defects. 

Heine, D. R., Grest, G. S. and Curro,J. G. Structure of Polymer Melts and Blends Comparison of Integral Equation theory and Computer Sumulation. Vol. 173, pp. 209-249. 

Simulations [73] have recently provided some insights into the formal 5c —> 0 limit predicted by mean field lattice model theories of glass formation. While Monte Carlo estimates of x for a Flory-Huggins (FH) lattice model of a semifiexible polymer melt extrapolate to infinity near the ideal glass transition temperature Tq, where 5c extrapolates to zero, the values of 5c computed from GD theory are too low by roughly a constant compared to the simulation estimates, and this constant shift is suggested to be sufficient to prevent 5c from strictly vanishing [73, 74]. Hence, we can reasonably infer that 5 approaches a small, but nonzero asymptotic low temperature limit and that 5c similarly becomes critically small near Tq. The possibility of a constant... 

Water-soluble random copolymers containing u-phenylalanine and A -O-hydroxypropylR-glutamine are prepared. The thermally induced helix-coil transition in these copolymers in water is studied. The incorporation of (.-phenylalanine is found to increase the helix-content of the host polymer. The Zimm-Bragg parameters cr and s for the helix-coil transition in poly(L-phenylaianine) in water are deduced from an analysis of the melting curves of the copolymers. The values of s, computed from both the Lifson and Allegra theories are (Ufson/Allegra a 0.0018) s 1.056/1.061 (273 K), 1.078/1,086 (293 K), 1.041/1.047 (313 K), 1.000/1.003 (333 K). 

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