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An enhanced version of the heat exchange algorithm with excellent energy conservation properties

Autor(en)
P. Wirnsberger, D. Frenkel, C. Dellago
Abstrakt

We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskjold et al. [Mol. Phys. 80, 1389 (1993); 81, 251 (1994)], in which a certain amount of heat is added to one region and removed from another by rescaling velocities appropriately. Since the amount of added and removed heat is the same and the dynamics between velocity

rescaling steps is Hamiltonian, the heat exchange algorithm is expected

to conserve the energy. However, it has been reported previously that

the original version of the heat exchange algorithm exhibits a

pronounced drift in the total energy, the exact cause of which remained

hitherto unclear. Here, we show that the energy drift is due to the

truncation error arising from the operator splitting and suggest an

additional coordinate integration step as a remedy. The new algorithm

retains all the advantages of the original one whilst exhibiting

excellent energy conservation as illustrated for a Lennard-Jones liquid

and SPC/E water.

Organisation(en)
Computergestützte Physik und Physik der Weichen Materie
Externe Organisation(en)
University of Cambridge
Journal
Journal of Chemical Physics
Band
143
Anzahl der Seiten
8
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.4931597
Publikationsdatum
09-2015
Peer-reviewed
Ja
ÖFOS 2012
103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik
Schlagwörter
ASJC Scopus Sachgebiete
Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry
Sustainable Development Goals
SDG 7 – Bezahlbare und saubere Energie
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/7e26d8c5-aa72-41cd-a698-315b518fae14