Monte Carlo simulations of polymers with nearest- and next nearest-neighbor interactions on square and cubic lattices

TL;DR

This study uses Monte Carlo simulations to analyze a generalized self-avoiding walk model with extended interactions on square and cubic lattices, confirming the universality of the Theta transition class despite added NNN interactions.

Contribution

It demonstrates that adding next-nearest-neighbor interactions does not alter the universality class of the ISAW model, extending understanding of polymer phase behavior.

Findings

Phase diagrams show coil and globule phases separated by continuous transitions.

Exponents match the Theta universality class, unaffected by NNN interactions.

No evidence of crystalline phase transition despite stiffening effects.

Abstract

We study a generalized interacting self-avoiding walk (ISAW) model with nearest- and next nearest-neighbor (NN and NNN) interactions on the square and cubic lattices. In both dimensions, the phase diagrams show coil and globule phases separated by continuous transition lines. Along these lines, we calculate the metric $\nu_t$, crossover $\phi_t$ and entropic $\gamma_t$ exponents, all of them in good agreement with the exact values of the $\Theta$ universality class. Therefore, the introduction of NNN interactions does not change the class of the ISAW model, which still exists even for repulsive forces. The growth parameters $\mu_t$ are shown to change monotonically with temperature along the $\Theta$-lines. In the square lattice, the $\Theta$-line has an almost linear behavior, which was not found in the cubic one. Although the region of repulsive NNN interactions, with attractive NN ones, leads to stiff polymers, no evidence of a transition to a crystalline phase was found.