相关论文: NaCl crystal from salt solution with far below sat…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
We speculate that glass-forming liquids may contain fairly large and well-defined crystallites. This is based on arguing that the slowly relaxing "frozen-in" stresses characterizing ultraviscous liquids increase the barrier for nucleation,…
We present a dielectric study on the dynamics of supercooled glycerol during crystallization. We explore the transformation into a solid phase in real time by monitoring the temporal evolution of the amplitude of the dielectric signal.…
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular model with an energetic bias towards homochiral interactions…
Concentrated colloidal suspensions are a well-tested model system which has a glass transition. Colloids are suspensions of small solid particles in a liquid, and exhibit glassy behavior when the particle concentration is high; the…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…
Water microdroplets containing 100 micromolar HAuCl4 have been shown to reduce gold ions into gold nanoparticles spontaneously. It has been suggested that this chemical transformation is driven by ultrahigh electric fields at the air-water…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Self-assembly of nanoparticles can enable composites with pre-designed properties but remains challenged by reproducing structural diversity of atomic and molecular crystals. We combine anisotropic elastic and weakly screened electrostatic…
The self-wetting properties of ionic crystal surfaces are studied, using NaCl(100) as a prototype case. The anomalously large contact angle measured long ago by Mutaftschiev is well reproduced by realistic molecular dynamics simulations.…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
The importance is emphasized of taking into account the channeling along the low index crystallographic axes and planes of a part of low-energy (1-10 keV) recoil ions in measurements of their parameters with crystal scintillators of the…
Ion transport measurements are widely used as an indirect probe for various properties of confined electrolytes. It is generally assumed that the ion concentration in a nanoscale channel is equal to the ion concentration in the macroscopic…
High-purity and homogeneous YBa2Cu3Oy single crystals with carrier doping level near the AFM-SC boundary have been obtained in the oxygen content range between y = 6.340 and 6.370. The crystals are ortho-II phase at room temperature and…
Gold nanoparticles are unique electrocatalysts for oxygen reduction, carbon dioxide reduction, and alcohol oxidation. Electrocatalytic processes are influenced by the interaction with the solvent, yet the direct investigation of the…
Nickel oxide nanoparticles of different sizes are prepared and characterized by x-ray diffraction and transmission electron microscopy. A.C. susceptibility measurements as a function of temperature are carried out for various particle sizes…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Predictive modeling of CO2 storage sites requires a detailed understanding of physico-chemical processes and potential challenges for scale-up. Dramatic injectivity decline may occur due to salt precipitation pore clogging in high-salinity…
The stress generation on pore walls due to the growth of a sodium chloride crystal in a confined aqueous solution is studied from evaporation experiments in microfluidic channels in conjunction with numerical computations of crystal growth.…