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Spherical symmetric diffusion problem
Author(s) -
Krissinel' Evgenii B.,
Agmon Noam
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19960715)17:9<1085::aid-jcc1>3.0.co;2-o
Subject(s) - representation (politics) , chebyshev polynomials , computer science , partial differential equation , modular design , state space , chebyshev filter , boundary (topology) , boundary value problem , diffusion , space (punctuation) , interface (matter) , mathematics , algorithm , computational science , mathematical analysis , physics , statistics , bubble , maximum bubble pressure method , politics , parallel computing , political science , law , computer vision , thermodynamics , operating system
We introduce a general and versatile MS Windows application for solving thespherically symmetric diffusion problem, involving up to two coupled sphericallysymmetric Smoluchowski equations. The application is based on a modular, configurable,user‐friendly graphical interface, in which input parameters are introduced through agraphical representation of the system of partial differential equations and outputattributes can be obtained graphically during propagation. The numerical algorithm consists of finite differencing in space and Chebyshevpropagation in time; it includes an implementation of virtual gridding, which enhancesthe accuracy of calculating boundary conditions and steep potentials. The program has been checked against a wide collection of analytical solutions and applied to anexperimentally open problem in excited‐state proton‐transfer to solvent. © 1996 byJohn Wiley & Sons, Inc.