Issue 44, 2018

Water phase transitions from the perspective of hydrogen-bond network analysis

Abstract

We analyze the water vapour–liquid and solid–liquid phase transitions from the perspective of hydrogen bond networks. Using molecular dynamics simulation data for the TIP4P/2005 and TIP4P/ice water models, we built hydrogen bond networks in the neighbourhood of the transitions. We studied the behaviour of some topological network properties: the average degree, clustering coefficient, and average path length. We found that these properties exhibit a discontinuity while approaching a phase transition region, similar to those that appear for some thermodynamic properties in the same region. This approach can be extended to characterize other water phase transitions. Besides, it can also be applied to study the phase transitions of other hydrogen-bonded substances or to other scenarios whose relevant “interaction” could be identified together with a “proper criterion” defined in an analogous way as in the case of hydrogen bonded systems.

Graphical abstract: Water phase transitions from the perspective of hydrogen-bond network analysis

Article information

Article type
Paper
Submitted
21 अगस्त 2018
Accepted
12 अक्तूबर 2018
First published
12 अक्तूबर 2018

Phys. Chem. Chem. Phys., 2018,20, 28308-28318

Water phase transitions from the perspective of hydrogen-bond network analysis

B. V. Ramírez, R. M. Benito, J. Torres-Arenas and A. L. Benavides, Phys. Chem. Chem. Phys., 2018, 20, 28308 DOI: 10.1039/C8CP05318A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements