Water is a crucial molecule for life and possesses some specific unusual properties, referred to as anomalies, which characterize its behavior. Despite this, there remain numerous mysteries regarding the molecular processes that clarify these anomalies and set the water molecule apart. Understanding and replicating how water acts across various temperature ranges continues to pose considerable challenges for scientists. A recent study has introduced a theoretical model that addresses the shortcomings of earlier methods used to analyze water’s behavior under extreme conditions.
Water is a crucial molecule for sustaining life, featuring distinctive properties—known as anomalies—that influence its behavior. Nevertheless, there persists a significant lack of clarity surrounding the molecular mechanisms responsible for these anomalies that render water unique. Figuring out and recreating this unique behavior of water across diverse temperature ranges remains a substantial challenge for the scientific community. A new study presents a theoretical model that aims to resolve the limitations of previous approaches to understanding water’s behavior under extreme conditions. This research, which is highlighted on the cover of The Journal of Chemical Physics, is conducted by Giancarlo Franzese and Luis Enrique Coronas from the Faculty of Physics and the Institute of Nanoscience and Nanotechnology at the University of Barcelona (IN2UB).
This study enriches our understanding of water’s physics while also bearing implications for fields like technology, biology, and biomedicine, especially concerning neurodegenerative disease treatment and the advancement of innovative biotechnologies.
The CVF model: enhancing our understanding of water’s physics
This research stems from the doctoral dissertation presented by Luis E. Coronas in 2023 at the University of Barcelona’s Faculty of Physics. It unveils a new theoretical model called CVF, named after researchers Luis E. Coronas, Oriol Vilanova, and Giancarlo Franzese. This CVF model is noted for its reliability, efficiency, scalability, and transferability, employing ab initio quantum calculations for an accurate representation of water’s thermodynamic properties across various conditions.
Utilizing this innovative theoretical framework, the study uncovers a “critical point between two liquid forms of water, which is the source of those unique anomalies that make water indispensable for life and beneficial for numerous technological advancements,” explains Professor Giancarlo Franzese from the Statistical Physics Section of the Condensed Matter Physics Department.
“While previous water models have reached similar conclusions, they lack the specific attributes that our model presents,” Franzese notes.
Current models attempting to interpret water’s anomalies struggle to accurately reflect its thermodynamic properties, including compressibility and heat capacity.
“In contrast, the CVF model succeeds in this regard as it factors in results from initial quantum calculations of molecular interactions. These interactions, categorized as many-body problems, exceed classical physics boundaries and stem from the complex way water molecules share electrons that are challenging to observe experimentally,” states Franzese.
The study asserts that “density, energy, and entropy fluctuations within water are governed by these quantum interactions, impacting everything from the nanometric scale up to larger dimensions,” remarks researcher Luis E. Coronas.
“For instance,” Coronas elaborates, “water is pivotal in regulating energy and molecular exchanges, as well as the aggregation states of proteins and nucleic acids within cells. Disruptions in these processes are linked to serious conditions like Alzheimer’s, Parkinson’s, and amyotrophic lateral sclerosis. Thus, comprehending how fluctuations in water facilitate these processes could be vital for discovering treatments for these diseases.”
Paving the way for new biotechnological advancements
The CVF model introduces new benefits making calculations feasible where older models fall short, whether due to excessive computational demands or significant discrepancies from experimental results.
In the technological development domain, some laboratories are creating biotechnologies aimed at replacing muscles (mechanical actuators) by harnessing the quantum interactions in water; developing water-based memristors designed for memory devices (with capacities far exceeding current technologies), or employing graphene sponges that can separate water from impurities through variations in water density within nanopores.
Additionally, the model has implications for water physics understanding. “It can reproduce the properties of liquid water at virtually every temperature and pressure encountered on Earth, although deviations occur under extreme lab conditions,” the experts indicate. “This suggests that aspects not captured in the model—like nuclear quantum effects—also play a role under such extreme pressures and temperatures. Therefore, recognizing the model’s limitations highlights where we might improve to finalize its formulation,” they conclude.
