Open access
Datum
2016-10Typ
- Journal Article
Abstract
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails. Mehr anzeigen
Persistenter Link
https://doi.org/10.3929/ethz-b-000119034Publikationsstatus
publishedExterne Links
Zeitschrift / Serie
The European Physical Journal Special TopicsBand
Seiten / Artikelnummer
Verlag
SpringerOrganisationseinheit
03575 - Parrinello, Michele (ehemalig) / Parrinello, Michele (former)
Anmerkungen
It was possible to publish this article open access thanks to a Swiss National Licence with the publisher.