FSM2S_12482:Tue:1515:000B
XXI International Congress of Theoretical and Applied Mechanics
Warsaw, Poland, August 15-21, 2004

Short-Time Dynamical Behavior of Fluids at the Atomic Scale

Theodoros E. Karakasidis, Antonios B. Liakopoulos
Hydromechanics Laboratory, Department of Civil Engineering, School of Engineering, University of Thessaly, Volos, Greece


In this paper we discuss fundamental aspects of the dynamical behaviour of fluids at the atomic scale using Molecular Dynamics simulation. We present time- series analyses of instantaneous temperature and pressure using linear and non- linear methods. Within the framework of the linear analysis methods, power spectra show evidence of a two-regime power-law (1/fa) behaviour with a large exponent at the high frequency region and a smaller exponent at low frequencies. The dependence of exponent a on system density and temperature is discussed. All time-series exhibit essentially the same characteristics for short times (high frequencies). In contrast, at low frequencies, pressure shows a faster loss of memory. Extracted characteristic times are consistent with results obtained from mean square displacements calculations. Rescaled range analysis reveals also a two-regime behavior. In the framework of nonlinear time series analysis, mutual information is employed for the determination of the optimal embedding delay leading to phase space reconstruction.



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