Complex temporal patterns in molecular dynamics:a direct measure of the phase-space exploration by the trajectory at macroscopic time scales


Computer simulated trajectories of bulk water molecules form complex spatiotemporal structures at the picosecond time scale. This intrinsic complexity, which underlies the formation of molecular structures at longer time scales, has been quantified using a measure of statistical complexity. The method estimates the information contained in the molecular trajectory by detecting and quantifying temporal patterns present in the simulated data (velocity time series). Two types of temporal patterns are found. The first, defined by the short-time correlations corresponding to the velocity autocorrelation decay times (â‰0.1â€ps), remains asymptotically stable for time intervals longer than several tens of nanoseconds. The second is caused by previously unknown longer-time correlations (found at longer than the nanoseconds time scales) leading to a value of statistical complexity that slowly increases with time. A direct measure based on the notion of statistical complexity that describes how the trajectory explores the phase space and independent from the particular molecular signal used as the observed time series is introduced.

Publication DOI:
Divisions: College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Additional Information: © 2008 The American Physical Society
Publication ISSN: 1550-2376
Last Modified: 07 Jun 2024 07:08
Date Deposited: 11 Mar 2019 18:06
Full Text Link: http://link.aps ... sRevE.77.036225
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Article
Published Date: 2008-03-28
Authors: Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)
Ryabov, Vladimir
Glen, Robert C.



Version: Published Version

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