Exact Enumeration Approach to Estimate the Theta Temperature of Interacting Self-Avoiding Walks on the Simple Cubic Lattice

Autor:	Sing-Shuo, Huang, Yu-Hsin, Hsieh, Chi-Ning, Chen
Rok vydání:	2022
Předmět:	Polymers and Plastics General Chemistry collapse transition interacting self-avoiding walks exact enumeration Bulirsch–Stoer extrapolation
Zdroj:	Polymers; Volume 14; Issue 21; Pages: 4536
ISSN:	2073-4360
DOI:	10.3390/polym14214536
Popis:	We compute the exact root-mean-square end-to-end distance of the interacting self-avoiding walk (ISAW) up to 27 steps on the simple cubic lattice. These data are used to construct a fixed point equation to estimate the theta temperature of the collapse transition of the ISAW. With the Bulirsch–Stoer extrapolation method, we obtain accurate results that can be compared with large-scale long-chain simulations. The free parameter ω in extrapolation is precisely determined using a parity property of the ISAW. The systematic improvement of this approach is feasible by adopting the combination of exact enumeration and multicanonical simulations.
Databáze:	OpenAIRE
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