کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
502097 863681 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Cluster Monte Carlo and numerical mean field analysis for the water liquid–liquid phase transition
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Cluster Monte Carlo and numerical mean field analysis for the water liquid–liquid phase transition
چکیده انگلیسی

Using Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid phases. Both methods allow us to study the thermodynamic behavior of water at temperatures, where other numerical approaches – both Monte Carlo and molecular dynamics – are seriously hampered by the large increase of the correlation times. The cluster algorithm also allows us to emphasize that the liquid–liquid phase transition corresponds to the percolation transition of tetrahedrally ordered water molecules.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 180, Issue 4, April 2009, Pages 497–502
نویسندگان
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