What is it about?
Water is special, and its unique properties, called anomalies, make it essential for life. However, the origin of these anomalies is still debated. Finding an answer requires exploring liquid water under extreme conditions, which is challenging for both experiments and simulations. We tackle the simulation task with a water model that allows reliable calculations of essential quantities. Our conclusions strongly support recent experimental analyses, offering a solid answer.
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Photo by Alexander Hafemann on Unsplash
Why is it important?
Scientists have proposed that water can exist in two distinct liquid forms: one dense and one less dense. Under certain conditions, these two forms might separate, resulting in a phenomenon known as a liquid-liquid critical point, which explains water’s unique anomalies. Although this hypothesis aligns with experimental observations, it has not been fully proven and has been tested using various models. However, these models often fail to reproduce all essential properties of water consistently. Therefore, analyzing a reliable model is crucial. If this model is computationally efficient and scalable to large sizes, it would be even more advantageous. Our model meets these criteria.
Perspectives
These findings have significant implications for nanotechnology and biophysics. They provide new insights into water’s behavior under varied conditions and reveal substantial cooperative fluctuations in the hydrogen bond network at scales greater than 10 nm, even at temperatures relevant to biopreservation. They are part of the many exciting results of the Ph.D. thesis of the first author, Luis E. Coronas, with whom I had the pleasure to collaborate, and are related to the joint efforts with other coworkers to develop a multiscale approach based on ab initio results, polarizable models, and atomistic models, combined into a molecular water model that is reliable, transferable, scalable, and computationally efficient for large-scale simulations of hydrated bio-nano systems.
Dr. Giancarlo Franzese
Universitat de Barcelona
Read the Original
This page is a summary of: Phase behavior of metastable water from large-scale simulations of a quantitatively accurate model near ambient conditions: The liquid–liquid critical point, The Journal of Chemical Physics, October 2024, American Institute of Physics,
DOI: 10.1063/5.0219313.
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