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Monte Carlo simulations of discrete Rouse dynamics on a 2D lattice: emergence of global behavior in a polymer chain from local constraints

Authors: Dey, Arpan;

Monte Carlo simulations of discrete Rouse dynamics on a 2D lattice: emergence of global behavior in a polymer chain from local constraints

Abstract

A polymer is a chain of monomers whose connectivity makes its dynamics far richer than those of simple particles. The Rouse model captures this by treating monomers as harmonically coupled Brownian oscillators: each bead feels a restoring force from its neighbors plus thermal noise. In this report, we study a discrete, lattice-based analogue of the Rouse model. On a 2D lattice, we enforce a single microscopic rule - fixed nearest-neighbor distance along the chain - together with self-avoidance, and use Monte Carlo simulations to follow the polymer’s motion. We quantify the dynamics via the squared end-to-end distance, the squared radius of gyration and the monomer mean-squared displacement. Without self-avoidance, the MSD shows the expected Rouse crossover from subdiffusive to diffusive regimes around a timescale that is consistent with Rouse scaling. Even without explicit energies, this minimal distance-preserving rule reproduces essential polymer-dynamical features, highlighting how complex behavior can arise from very simple geometric constraints. To go beyond Rouse dynamics, we then introduce several alternating-rule toy models (alternating copolymers) and a block-copolymer toy model that impose spatially heterogeneous geometric constraints. By changing only which moves different monomers may attempt - without adding forces, potentials or energetic biases - these models break detailed balance and generate a spectrum of nonequilibrium responses. Some remain close to Rouse-like behavior due to geometric suppression of rule heterogeneity, while others exhibit strong nonequilibrium expansion driven by bond-length fluctuations.

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Keywords

monte carlo simulations, statistical mechanics, polymer physics, polymers

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green