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Author Stachura, Sławomir ♦ Kneller, Gerald R.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ COMPLEXES ♦ COMPUTERIZED SIMULATION ♦ DIFFUSION ♦ LAYERS ♦ LIPIDS ♦ MOLECULAR DYNAMICS METHOD ♦ PARTICLES ♦ PROBES ♦ QUASI-ELASTIC SCATTERING ♦ TIME DEPENDENCE ♦ VELOCITY
Abstract Anomalous diffusion processes are usually detected by analyzing the time-dependent mean square displacement of the diffusing particles. The latter evolves asymptotically as W(t) ∼ 2D{sub α}t{sup α}, where D{sub α} is the fractional diffusion constant and 0 < α < 2. In this article we show that both D{sub α} and α can also be extracted from the low-frequency Fourier spectrum of the corresponding velocity autocorrelation function. This offers a simple method for the interpretation of quasielastic neutron scattering spectra from complex (bio)molecular systems, in which subdiffusive transport is frequently encountered. The approach is illustrated and validated by analyzing molecular dynamics simulations of molecular diffusion in a lipid POPC bilayer.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 19


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