NDLI: Monte Carlo simulations of fluid systems of waterlike molecules

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Monte Carlo simulations of fluid systems of waterlike molecules

Content Provider	Scilit
Author	Bol, W.
Copyright Year	1982
Description	Journal: Molecular Physics In an attempt to understand the salient thermodynamic features of liquid water in relation to the molecular interactions in the system, Monte Carlo simulations have been performed on a system of 91 hard spheres representing waterlike molecules with extremely simple short-range interactions. The thermodynamic equilibrium properties, including the free energy and equation of state, are evaluated. The agreement between the energy, entropy and free energy of physical water and of the model is reasonable. It appears that an anomaly in the thermal expansion, as exists in physical water, can be observed when a preference for tetrahedral coordination is superimposed on the hard spheres. When additionally the spheres are made polar, the anomaly persists.
Related Links	https://pure.tue.nl/ws/files/2181259/101722.pdf
Ending Page	616
Page Count	12
Starting Page	605
ISSN	00268976
e-ISSN	13623028
DOI	10.1080/00268978200100461
Journal	Molecular Physics
Issue Number	3
Volume Number	45
Language	English
Publisher	Informa UK Limited
Publisher Date	1982-02-20
Access Restriction	Open
Subject Keyword	Journal: Molecular Physics Atomic, Molecular and Chemical Physics Coordination Hard Spheres Carlo Simulations Physical Water Waterlike Molecules
Content Type	Text
Subject	Molecular Biology Physical and Theoretical Chemistry Biophysics Condensed Matter Physics

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