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Wavelet Monte Carlo dynamics : a new algorithm for simulating the hydrodynamics of interacting Brownian particles
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Dyer, Oliver T. and Ball, Robin (2017) Wavelet Monte Carlo dynamics : a new algorithm for simulating the hydrodynamics of interacting Brownian particles. Journal of Chemical Physics, 146 (12). 124111. doi:026712JCP (AIP ID)
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Official URL: http://dx.doi.org/10.1063/1.4978808
Abstract
We develop a new algorithm for the Brownian dynamics of soft matter systems that evolves time by spatially correlated Monte Carlo moves. The algorithm uses vector wavelets as its basic moves and produces hydrodynamics in the low Reynolds number regime propagated according to the Oseen tensor. When small moves are removed the correlations closely approximate the Rotne-Prager tensor, itself widely used to correct for deficiencies in Oseen. We also include plane wave moves to provide the longest range correlations, which we detail for both infinite and periodic systems. The computational cost of the algorithm scales competitively with the number of particles simulated, N, scaling as N ln N in homogeneous systems and as N in dilute systems. In comparisons to established lattice Boltzmann and Brownian dynamics algorithms the wavelet method was found to be only a factor of order 1 times more expensive than the cheaper lattice Boltzmann algorithm in marginally semi-dilute simulations, while it is significantly faster than both algorithms at large N in dilute simulations. We also validate the algorithm by checking it reproduces the correct dynamics and equilibrium properties of simple single polymer systems, as well as verifying the effect of periodicity on the mobility tensor.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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| Divisions: | Faculty of Science > Physics | ||||||
| Library of Congress Subject Headings (LCSH): | Wavelets (Mathematics) , Brownian motion processes, Monte Carlo method, Reynolds number, Algorithms | ||||||
| Journal or Publication Title: | Journal of Chemical Physics | ||||||
| Publisher: | American Institute of Physics | ||||||
| ISSN: | 0021-9606 | ||||||
| Official Date: | 24 March 2017 | ||||||
| Dates: |
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| Date of first compliant deposit: | 9 March 2017 | ||||||
| Volume: | 146 | ||||||
| Number: | 12 | ||||||
| Article Number: | 124111 | ||||||
| DOI: | 026712JCP (AIP ID) | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access | ||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), Monash-Warwick Alliance | ||||||
| Grant number: | EP/L505110/1 (EPSRC) |
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