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Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
The energy landscape approach has been useful to help understand the dynamic properties of supercooled liquids and the connection between these properties and thermodynamics. The analysis in numerical models of the inherent structure (IS)…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Cluster Expansion (ACE) potential trained on density-functional…
The advent of electronic computers has revolutionised the application of statistical mechanics to the liquid state. Computers have permitted, for example, the calculation of the phase diagram of water and ice and the folding of proteins.…
Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Achieving a coherent understanding of the many thermodynamic and dynamic anomalies of water is among the most important unsolved puzzles in physics, chemistry, and biology. One hypothesized explanation imagines the existence of a line of…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
Phase separation is a fairly common physical phenomenon with examples including the formation of water droplets from humid air (fog, rain), the separation of a crystalline structure from an isotropic material such as a liquid or even the…
The past decade or so has witnessed a large number of articles about water structure. The most incisive experiments involve radiation with a wavelength compatible with the observed inter-molecular separations found in water, of order $\sim…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…
In protoplanetary disks, the water snowline marks the location where ice-rich pebbles sublimate, releasing silicate grains and water vapor. These processes can trigger pile-ups of solids, making the water snowline a promising site for…
We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
We develop a graph-based model of the hydrogen bond network in water, with a view towards quantitatively modeling the molecular-level correlational structure of the network. The networks are formed are studied by the constructing the model…