相关论文: Dehydration-Driven Ion Aggregation and the Onset o…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
Convective self-aggregation is when thunderstorm clouds cluster over a constant temperature surface in radiative convective equilibrium. Self-aggregation was implicated in the Madden-Julian Oscillation and hurricanes. Yet, numerical…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
Numerical simulations of Diffusion-Limited and Reaction-Limited Cluster-Cluster Aggregation processes of identical particles are performed in a two-dimensional box. It is shown that, for concentrations larger than a characteristic gel…
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
A theoretical and numerically study of dynamical properties in the sol-gel transition is presented. In particular, the complex phenomenology observed experimentally and numerically in gelling systems is reproduced in the framework of…
Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…
The progress in understanding the behavior of glassy mixed ionic conductors within the concept of the defect model for the mixed mobile ion effect (V. Belostotsky, J. Non-Cryst. Solids 353 (2007) 1078) is reported. It is shown that in a…
Glass formation and reorientational motions are widespread, but often-neglected features of deep eutectic solvents, although both can be relevant for the technically important ionic conductivity at room temperature. Here we investigate…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Nanocrystal gelation provides a powerful framework to translate nanoscale properties into bulk materials and to engineer emergent properties through the assembled microstructure. However, many established gelation strategies rely on…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
The aggregation of binary colloids of same size and balanced charges is studied by Brownian dynamics simulations for dilute suspensions. It is shown that, under appropriate conditions, the formation of colloidal crystals is dominated by…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…