ERGODIC CONVERGENCE IN LIQUIDS AND GLASSES

Raymond D. Mountain and D. Thirumalai
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Raymond D. Mountain: National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
D. Thirumalai: IPST, University of Maryland, College Park, MD 20742, USA

International Journal of Modern Physics C (IJMPC), 1990, vol. 01, issue 01, 77-89

Abstract: A quantitative method for estimating the time interval needed for the convergence of time averages to ensemble average values in a molecular dynamics simulation is described. The essential feature of the way of estimating the time interval is the statistical equivalence of particles in a fluid in thermodynamic equilibrium. This method is quite general and should find application in many types of simulations. The soft-sphere system is used to illustrate the method and to show that it is capable of distinguishing between effectively ergodic states and nonergodic, glassy states. Finally, some observations on possibilities for future investigations are mentioned.

Keywords: ergodic convergence; molecular dynamics; glass; time averages; soft-sphere mixture; metric (search for similar items in EconPapers)
Date: 1990
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DOI: 10.1142/S0129183190000049

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