Related papers: Bulk versus interface nucleation of CO$_2$ hydrate…
We present a study of phase separation from supersaturated 3He-4He liquid mixtures at low temperatures addressing both the degree of critical supersaturation Dx and the thermal-to-quantum crossover temperature T* for the nucleation process.…
Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies have suggested the applicability of…
We study the role of surface topology, surface chemistry, and wall superheat temperature on the onset of boiling, bubble nucleation and growth, and the possible formation of an insulating vapour film by means of large-scale MD simulations.…
Heterogeneous nucleation is central to many familiar first-order phase transitions such as the freezing of water and the solidification of metals, and it can also play a crucial role in cosmology. We examine nucleation seeded by preexisting…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
Bacteria on surfaces exhibit collective behaviors, such as active turbulence and active stresses, which result from their motility, growth, and interactions with their local surroundings. However, interfacial deformations on soft surfaces…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
We present a theory for phase-separated liquid coacervates with salt, taking into account spatial heterogeneities and interfacial profiles. We find that charged layers of alternating sign can form around the interface while the bulk phases…
The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology and beyond. % Here, we review the theoretical, computational and experimental developments which underpin a…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
Despite the simplicity of the water molecule, the kinetics of ice nucleation under natural conditions can be complex. We investigated spontaneously grown ice nuclei using all-atom molecular dynamics simulations and found significant…
Context. In dense clouds, hydrogenation reactions on icy dust grains are key in the formation of molecules, like formaldehyde, methanol, and complex organic molecules (COMs). These species form through the sequential hydrogenation of CO…
For the first time, an ab initio molecular dynamics simulation was performed to describe the C$_3$S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups.…
Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, it can be argued that…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head…
The study of interactions between biomimetic membranes and micron-sized particles is crucial for understanding various biological processes. Here, we control microparticle spontaneous engulfment by giant lipid vesicles by tuning particle…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…