Free-energy landscape, polymer crystal

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. ... 

Polymer crystallization follows a typical nucleation-growth mechanism. According to the classical nucleation theory [1-3], nucleation implies a size threshold for the growth of the crystaUine phase, which is a consequence of rate competition between the body free-energy gain and the surface free-energy penalty. Thus, in the free-energy landscape, crystallization can be described as... 

The development of molecular simulations of a simple lattice-polymer model has allowed us to survey the topography of free-energy landscapes for singlechain melting and crystallization [43,44]. Thus, a quantitative thermodynamic description to the phase transitions of a single macromolecule can be verified [45]. 

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