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Fast off-lattice Monte Carlo simulations with "soft" repulsive potentials.

Qiang Wang¹, Yuhua Yin

¹Department of Chemical and Biological Engineering, Colorado State University, Fort Collins, Colorado 80523-1370, USA. q.wang@colostate.edu

The Journal of Chemical Physics

|March 19, 2009

Summary

Fast off-lattice Monte Carlo (FOMC) simulations offer superior sampling for soft materials compared to conventional methods. This approach enables precise comparisons between simulations and polymer theories, revealing system fluctuations.

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Area of Science:

Computational physics and chemistry
Materials science
Polymer physics

Background:

Conventional molecular simulations use hard potentials, limiting efficiency for soft materials.
Coarse-grained models are essential for studying equilibrium properties of soft matter.
Soft potentials are prevalent in polymer field theories, necessitating compatible simulation methods.

Purpose of the Study:

To introduce and validate fast off-lattice Monte Carlo (FOMC) simulations for soft materials.
To demonstrate FOMC's efficiency in chain relaxation and configurational sampling.
To enable quantitative comparisons between FOMC simulations and polymer field theories.

Main Methods:

Utilized soft repulsive potentials allowing particle overlap in continuum Monte Carlo (MC) simulations.
Performed canonical-ensemble FOMC simulations with isotropic soft pair potentials.
Applied FOMC to soft spheres, single polymer chains, and compressible homopolymer melts.

Main Results:

FOMC simulations showed significantly faster chain relaxation and better sampling than conventional methods.
Soft repulsive potentials effectively captured excluded-volume effects in single-chain simulations.
FOMC simulations quantitatively revealed fluctuation/correlation effects in homopolymer melts, validating against random-phase approximation.

Conclusions:

FOMC simulations provide an efficient and accurate method for studying equilibrium properties of soft materials.
The use of soft potentials in FOMC facilitates direct comparison with polymer field theories.
FOMC simulations are versatile and can be combined with advanced sampling techniques for enhanced efficiency.