Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aepm_v1_0.tar.gz(4475 Kbytes)|
|Manuscript Title: IPEC solver: Numerical Simulation Tool to Study Inter-Polyelectrolyte Complexation|
|Authors: Beibei Huang, Vladimir A. Baulin|
|Program title: IPEC Solver|
|Catalogue identifier: AEPM_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 184(2013)2221|
|Programming language: C++ (VS.10).|
|Operating system: WinXP, Win7.|
|Has the code been vectorised or parallelized?: Supports parallel computation through OpenMP.|
|Keywords: Polyelectrolyte, Micelle, IPEC, Block copolymers, Electrostatic interactions, Self-assembly, Poisson-Boltzmann.|
Nature of problem:
This free software is designed to illustrate physical mechanisms of self-assembly of inter-polyelectrolyte complexes in the presence of salt. It can suggest an optimal structure of the aggregates in a function of the structure of block copolymers.
The distribution of the complexes composed by a different number of positively or negatively charged polyelectrolyte is calculated based on a scaling model of block co-polymer aggregation and Poisson-Boltzmann theory for electrostatic interactions (VA Baulin, E. Trizac, Soft Matter, 8(25), 6755-6766 (2012)). Salt effects, charge distribution and distributions of labile ions around the complexes are provided.
IPEC complex is assumed to have a core-shell structure: a spherical core containing charged polymers is surrounded by neutral corona. To insure stability of the solution, salt concentration, ka > 0.2
Solves Poisson-Boltzmann equation in a broad range of parameters.
From seconds to several hours.
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