Abstract
The structures and properties of biomolecules like proteins, nucleic acids, and membranes depend on water. Water is also very important in industry. Overall, water is an unusual substance with more than 70 anomalous properties. The understanding of water is advancing significantly due to the theoretical and computational modeling. There are different kinds of models, models with fine-scale properties and increasing structural detail with increasing computational expense, and simple models, which focus on global properties of water like thermodynamics, phase diagram and are less computationally expensive. Simplified models give a better understanding of water in ways that complement more complex models. Here, we review analytical modelling of properties of water on different levels, the two- and three-dimensional Mercedes- Benz (MB) models of water and experimental water.
Highlights
The Earth is a watery place by water being the most important fluid in nature for life and for humans in the industry.[1,2,3,4] About 71 percent of the Earth’s surface is water-covered, and the oceans hold about 96.5 percent of all Earth’s water
For a 2D Mercedes– Benz (MB) model it was previously shown that the Mercedes-Benz water qualitatively correctly reproduces the anomalies of water[27,31,32] for these quantities
The thermal expansion coefficient is negative at low temperatures, which is consistent with computer simulations and with experiments for water
Summary
The Earth is a watery place by water being the most important fluid in nature for life and for humans in the industry.[1,2,3,4] About 71 percent of the Earth’s surface is water-covered, and the oceans hold about 96.5 percent of all Earth’s water. For the MB model, the NPT Monte Carlo simulations have shown that it predicts qualitatively the density anomaly, the minimum in the isothermal compressibility as a function of temperature, the large heat capacity, as well as the experimental trends for the thermodynamic properties of solvation of nonpolar solutes[27] and cold denaturation of proteins.[30] The MB model was extensively studied with analytical methods like integral equation and thermodynamic perturbation theory[31,32,33,34,35,36] and statistical mechanic modeling[37,38,39].
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