Crystallization single-chain behavior

Kinetic Monte Carlo, 201 Single-Chain Behavior in Crystallization, 202... 

In what follows, we use simple mean-field theories to predict polymer phase diagrams and then use numerical simulations to study the kinetics of polymer crystallization behaviors and the morphologies of the resulting polymer crystals. More specifically, in the molecular driving forces for the crystallization of statistical copolymers, the distinction of comonomer sequences from monomer sequences can be represented by the absence (presence) of parallel attractions. We also devote considerable attention to the study of the free-energy landscape of single-chain homopolymer crystallites. For readers interested in the computational techniques that we used, we provide a detailed description in the Appendix. ... 

In Fig. 12.1(a), the specific-heat curve for a system of two identical semiflexible polymers (2 x i3) is compared with the energetic fluctuations of a single chain (1 ycA ). The single chain exhibits a very weak coil globule collapse transition (shoulder near T 0.88), whereas the crystallization near T 0.24 is a pronounced, separate process. The thermodynamic phase behavior of single semiflexible polymers in solvent has already been discussed in Chapter 7. The first result for the semiflexible multiple-cham system obtained from... 

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