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Brownian dynamics simulations on a hypersphere in 4-space
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. MATHEMATICS I-V. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Mathematics, Mathematics I -V.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Mathematics, Mathematics I -V.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry I. Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Mathematics, Mathematics I -V.
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 13, 6423-6432 p.Article in journal (Refereed) Published
Abstract [en]

We describe an algorithm for performing Brownian dynamics simulations of particles diffusing on S3, a hypersphere in four dimensions. The system is chosen due to recent interest in doing computer simulations in a closed space where periodic boundary conditions can be avoided. We specifically address the question how to generate a random walk on the 3-sphere, starting from the solution of the corresponding diffusion equation, and we also discuss an efficient implementation based on controlled approximations. Since S3 is a closed manifold (space), the average square displacement during a random walk is no longer proportional to the elapsed time, as in 3. Instead, its time rate of change is continuously decreasing, and approaches zero as time becomes large. We show, however, that the effective diffusion coefficient can still be obtained from the time dependence of the square displacement.

Place, publisher, year, edition, pages
2003. Vol. 119, no 13, 6423-6432 p.
Keyword [en]
Brownian dynamics, diffusion, hypersphere, random walk
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-45838DOI: 10.1063/1.1603729OAI: oai:DiVA.org:uu-45838DiVA: diva2:73747
Available from: 2007-02-09 Created: 2007-02-09 Last updated: 2017-12-05Bibliographically approved

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Ekholm, Tobias

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