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Title: Stochastic dynamics of penetrable rods in one dimension: Entangled dynamics and transport properties

The dynamical properties of a system of soft rods governed by stochastic hard collisions (SHCs) have been determined over a varying range of softness using molecular dynamics simulations in one dimension and analytic theory. The SHC model allows for interpenetration of the system’s constituent particles in the simulations, generating overlapping clustering behavior analogous to the spatial structures observed in systems governed by deterministic bounded potentials. Through variation of an assigned softness parameter δ, the limiting ranges of intermolecular softness are bridged, connecting the limiting ensemble behavior from hard to ideal (completely soft). Various dynamical and structural observables are measured from simulation and compared to developed theoretical values. The spatial properties are found to be well predicted by theories developed for the deterministic penetrable-sphere model with a transformation from energetic to probabilistic arguments. While the overlapping spatial structures are complex, the dynamical properties can be adequately approximated through a theory built on impulsive interactions with Enskog corrections. Our theory suggests that as the softness of interaction is varied toward the ideal limit, correlated collision processes are less important to the energy transfer mechanism, and Markovian processes dominate the evolution of the configuration space ensemble. For interaction softness close to hard limit,more » collision processes are highly correlated and overlapping spatial configurations give rise to entanglement of single-particle trajectories.« less
Authors:
; ;  [1]
  1. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)
Publication Date:
OSTI Identifier:
22415691
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; COLLISIONS; COMPARATIVE EVALUATIONS; CORRECTIONS; ENERGY TRANSFER; MARKOV PROCESS; MOLECULAR DYNAMICS METHOD; PARTICLES; POTENTIALS; PROBABILISTIC ESTIMATION; QUANTUM ENTANGLEMENT; RODS; SPHERES; TRAJECTORIES