What is it about?

Internal pressure (Pi) determines intermolecular interaction in water and its structure, which cannot be measured directly. Currently, the only way to estimate the (Pi) is simulation. We have chosen Morse and Rydberg potential energy functions in order to approximate water internal pressure over a large temperature range using physically sound models.

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Why is it important?

Water is a unique liquid that is the basis of life on the Earth and is used in many technologies including green ones, within a temperature range of 0 – 370 degrees Celsium. An example of this technology is supercritical fluid extraction that uses in pharmacology and analytical chemistry. Therefore, the internal pressure of water is a very theoretically and practically significant parameter.

Perspectives

This approach can be applied to many other liquid-phase systems and helps to understand and explain the intermolecular interactions in more complex systems.

PhD, Doctor of Science (Chemistry) Sergei Nikolaevich Shtykov
Saratov State University

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This page is a summary of: Simulation of water internal pressure within temperature range of 0–370 °C, Journal of Molecular Liquids, July 2020, Elsevier, DOI: 10.1016/j.molliq.2020.113223.
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