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

Polymers (Basel). 2022 Oct 26;14(21):4536. doi: 10.3390/polym14214536.

Abstract

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.

Keywords: Bulirsch–Stoer extrapolation; collapse transition; exact enumeration; interacting self-avoiding walks.

Grants and funding

This research was partially supported by the National Science and Technology Council of ROC in Taiwan (grant number: 109-2112-M-259-004).