Abstract
In this work, it is shown that the similarities between discretized and continuum models of water are heavily dependent upon the exact value of the discretization parameter, ζ, defined as the ratio of the Lennard–Jones size parameter σ to the lattice spacing. For example, some discretized models layered into a hexagonal ice-like structure at temperatures up to 550 K. A discretization parameter of ζ = 13 was chosen such that the radial distribution function of the liquid at 298 K for the lattice model closely matched the continuum. This discretized model is capable of reproducing the low-temperature phase diagram with the advantage of significant CPU time savings.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.