English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Using the entropy $S$ as a reaction coordinate, we determine the free energybarrier associated with the formation of a liquid droplet from a supersaturatedvapor for atomic and molecular fluids. For this purpose, we develop the $\muVT-S$ simulation method that combines the advantages of the grand-canonicalensemble, that allows for a direct evaluation of the entropy, and of theumbrella sampling method, that is well suited to the study of an activatedprocess like nucleation. Applying this approach to an atomic system such as$Ar$ allows us to test the method. The results show that the $\mu VT-S$ methodgives the correct dependence on supersaturation of the height of the freeenergy barrier and of the size of the critical droplet, when compared topredictions from classical nucleation theory and to previous simulationresults. In addition, it provides insight into the relation between entropy anddroplet formation throughout this process. An additional advantage of the $\muVT-S$ approach is its direct transferability to molecular systems, since ituses the entropy of the system as the reaction coordinate. Applications of the$\mu VT-S$ simulation method to $N_2$ and $CO_2$ are presented and discussed inthis work, showing the versatility of the $\mu VT-S$ approach.

Free energy calculations along entropic pathways: I. Homogeneous vapor-liquid nucleation for atomic and molecular systems