相关论文: Nucleation pathway of calcium sulfate hemihydrate …
The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex…
Polariton condensates occur away from thermal equilibrium, in an open system where heat and particles are continually exchanged with reservoirs. These phenomena have been extensively analyzed in terms of kinetic equations. Based on the…
Sea shells are found to be a very rich natural resource for calcium carbonate. Sea shells are made up of CaCO3 mainly in the aragonite form, which are columnar or fibrous or microsphere structured crystals. The bioactivity of nanoparticles…
A candidate explanation for Early Mars rivers is atmospheric warming due to surface release of H$_2$ or CH$_4$ gas. However, it remains unknown how much gas could be released in a single event. We model the CH$_4$ release by one mechanism…
Sorption of As(III) by calcite was investigated as a function of As(III) concentration, time and pH. The sorption isotherm, i.e. the log As(III) vs. log [As(OH)3 degrees / Assat] plot is S-shaped and has been modelled on an extended version…
Late-stage Ca-sulfate-filled fractures are common on Mars. Notably, the Shenandoah formation in the western edge of Jezero crater preserves a variety of Ca-sulfate minerals in the fine-grained siliciclastic rocks explored by the…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and…
Carbon capture and storage in basalt is being actively investigated as a scalable climate change mitigation option. Accurate geochemical modeling prediction of the extent and rate of CO2 mineralization is a critical component in assessing…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Nanoprecipitates form during nucleation of multiphase equilibria in phase segregating multicomponent systems. In spite of their ubiquity, their size-dependent physical chemistry, in particular at the boundary between phases with…
Recent experiments by Sato et al. [1] have explored the dynamics of $^4$He superflow through an array of nanopores. These experiments have found that, as the temperature is lowered, phase-slippage in the pores changes its character, from…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
We develop a methodological framework and mathematical formulation which yields estimates of the uncertainty associated with the amounts of CO2 generated by carbonate-clays reactions (CCR) in large-scale subsurface systems to assist…
Water exhibits rich polymorphism, where more than 20 crystalline phases have been experimentally reported. Five of them are metastable and form at low temperatures by either heating amorphous ice or degassing clathrate hydrates. However,…
Understanding the pathways to crystallization during the deposition of a vapor phase on a cold solid substrate is of great interest in industry, e.g., for the realization of electronic devices made of crystallites-free glassy materials, as…
Reconciling the geology of Mars with models of atmospheric evolution remains a major challenge. Martian geology is characterized by past evidence for episodic surface liquid water, and geochemistry indicating a slow and intermittent…
Crystallization from a supercooled liquid initially proceeds via the formation of a small solid embryo (nucleus), which requires surmounting an activation barrier. This phenomenon is most easily studied by numerical simulation, using…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…