Literature DB >> 17867743

Connection between the virial equation of state and physical clusters in a low density vapor.

Joonas Merikanto1, Evgeni Zapadinsky, Antti Lauri, Ismo Napari, Hanna Vehkamäki.   

Abstract

We carry out Monte Carlo simulations of physical Lennard-Jones and water clusters and show that the number of physical clusters in vapor is directly related to the virial equation of state. This relation holds at temperatures clearly below the critical temperatures, in other words, as long as the cluster-cluster interactions can be neglected--a typical assumption used in theories of nucleation. Above a certain threshold cluster size depending on temperature and interaction potential, the change in cluster work of formation can be calculated analytically with the recently proposed scaling law. The breakdown of the scaling law below the threshold sizes is accurately modeled with the low order virial coefficients. Our results indicate that high order virial coefficients can be analytically calculated from the lower order coefficients when the scaling law for cluster work of formation is valid. The scaling law also allows the calculation of the surface tension and equilibrium vapor density with computationally efficient simulations of physical clusters. Our calculated values are in good agreement with those obtained with other methods. We also present our results for the curvature dependent surface tension of water clusters.

Entities:  

Year:  2007        PMID: 17867743     DOI: 10.1063/1.2766719

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Probing the Free Energy of Small Water Clusters: Revisiting Classical Nucleation Theory.

Authors:  Ali Afzalifar; George C Shields; Vance R Fowler; Robin H A Ras
Journal:  J Phys Chem Lett       Date:  2022-08-22       Impact factor: 6.888

  1 in total

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