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Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions

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Title Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions
 
Creator JAIN, A
SUNTHAR, P
DUNWEG, B
PRAKASH, JR
 
Subject ACCELERATED STOKESIAN DYNAMICS
HYDRODYNAMIC INTERACTION
MOLECULAR-DYNAMICS
LATTICE BOLTZMANN
PARTICLE-MESH
SHEAR-FLOW
EWALD SUM
SIMULATIONS
CHAIN
SYSTEMS
 
Description Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic interactions. In the presence of periodic boundary conditions, long-ranged hydrodynamic interactions are frequently summed with the Ewald summation technique. By performing detailed simulations that shed light on the influence of several tuning parameters involved both in the Ewald summation method, and in the efficient treatment of Brownian forces, we develop a BD algorithm in which the computational cost scales as O(N-1.8), where N is the number of monomers in the simulation box. We show that Beenakker's original implementation of the Ewald sum, which is only valid for systems without bead overlap, can be modified so that. solutions can be simulated by switching off excluded-volume interactions. A comparison of the predictions of the radius of gyration, the end-to-end vector, and the self-diffusion coefficient by BD, at a range of concentrations, with the hybrid lattice Boltzmann-molecular dynamics (LB-MD) method shows excellent agreement between the two methods. In contrast to the situation for dilute solutions, the LB-MD method is shown to be significantly more computationally efficient than the current implementation of BD for simulating semidilute solutions. We argue, however, that further optimizations should be possible.
 
Publisher AMER PHYSICAL SOC
 
Date 2014-10-16T12:46:08Z
2014-10-16T12:46:08Z
2012
 
Type Article
 
Identifier PHYSICAL REVIEW E, 85(6)
http://dx.doi.org/10.1103/PhysRevE.85.066703
http://dspace.library.iitb.ac.in/jspui/handle/100/15582
 
Language en