Pressure dependence of solvation of non-polar solute in simple model of water

Autor:	Urbic, T.
Rok vydání:	2021
Předmět:	Condensed Matter - Soft Condensed Matter
Zdroj:	Condensed Matter Physics, 2021, Vol.24, No.3, 33604: 1-12
Druh dokumentu:	Working Paper
DOI:	10.5488/CMP.24.33604
Popis:	We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations. This model has previously been shown to qualitatively predict the volume anomalies of pure water and the free energy, enthalpy, entropy, heat capacity, and volume change in order to insert a nonpolar solute into water. Here, we extended the studies of solvation of nonpolar solute to examine the pressure dependence and broader range of temperature and size dependence. The model shows two different mechanisms, one for the solvation of large nonpolar solutes bigger than water and the second for smaller solutes. Comment: 12 pages, 9 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2110.04579 Zobrazit plný text záznamu View this record from Arxiv