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It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a solid particle that facilitates the freezing process - such…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
One way in which we can attempt to relate chemical pathways to geochemical environments is by studying the kinetics of a given sequence of reactions and identifying the conditions under which this chemistry is the most productive. Many…
The Martian climate is governed by an annual cycle, that results in the condensation of CO$_{2}$ ice during winter, up to a meter thick at the pole and thousands of kilometers in extension. Water and dust may be trapped during the…
Dissociation of gas hydrates below 240 K leads to the formation of a metastable form of water ice, so called cubic ice (Ic). Through its defective nature and small particle size the surface film composed of such material is incapable of…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
Nucleation and growth of solids from solutions impacts many natural processes and are fundamental to applications in materials engineering and medicine. For a crystalline solid, the nucleus is a nanoscale cluster of ordered atoms, which…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
Degassing of CO2 and precipitation of calcite to the surface of stalagmites can strongly impact isotope signals imprinted into the calcite of these speleothems. Here, we show that in all the variety of conditions occurring in nature only…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
Rocky planet atmospheres form and evolve through interactions between the planet's surface and interior. If a growing rocky planet acquires enough mass prior to the dissipation of the nebular gas disk, it can gravitationally capture a…
We investigate calcium carbonate scale formation at high Reynolds numbers in a large pipe rig facility. The calcium carbonate solution is produced from the injection, at a T-joint inlet, of pH-stabilized sodium carbonate and calcium…
Clathrate hydrates are believed to play a significant role in various solar system environments, e.g. comets, and the surfaces and interiors of icy satellites, however the structural factors governing their formation and dissociation are…
Salt precipitation near injection wells can reduce permeability, induce excess pressure buildup, and reduce injectivity within days to weeks of CO2 injection, yet the pore-scale mechanisms coupling multiphase flow, evaporation, and…
The nucleation and growth of pure titanium nanoparticles in a low-pressure sputter plasma has been believed to be essentially impossible. The addition of impurities, such as oxygen or water, facilitates this and allows the growth of…