Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-7423
Main Title: Construction And Test Of Thermostats And Twirlers For Molecular Rotations
Author(s): Hess, Siegfried
Type: Article
Language Code: en
Abstract: The equations of motion are coupled with a dynamical variable, referred to as twirler, which randomizes the angular momentum. The equations are time-reversal invariant, just as those for the standard Gaussian, Nosé-Hoover and configurational thermostats. The derivation of the basic equations is outlined. Test calculations are performed for the two-dimensional isotropic harmonic oscillator and for a nonlinear elastic dumbbell, used as a simple model to study properties of polymer molecules. Graphs of characteristic quantities and orbits, some of which are rather intriguing, are displayed. As applications, the rotational diffusion and the influence of a shear flow on the angular velocity and the deformation of the model polymer are analyzed.
URI: https://depositonce.tu-berlin.de//handle/11303/8272
http://dx.doi.org/10.14279/depositonce-7423
Issue Date: 2003
Date Available: 2-Oct-2018
DDC Class: 530 Physik
Subject(s): molecular rotations
Dumbbell
thermostats
diffusion
shear flow
Sponsor/Funder: DFG, SFB 448, Mesoskopisch strukturierte Verbundsysteme
License: https://creativecommons.org/licenses/by-nc-nd/3.0/
Journal Title: Zeitschrift für Naturforschung A
Publisher: De Gruyter
Publisher Place: Berlin
Volume: 58
Issue: 7-8
Publisher DOI: 10.1515/zna-2003-7-801
Page Start: 377
Page End: 391
EISSN: 1865-7109
ISSN: 0932-0784
Appears in Collections:Inst. Theoretische Physik » Publications

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