Related papers: Humidity Effect on Diffusion and Structure of a Mo…
Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…
In this study, novel flexible micro-scale humidity sensors were directly fabricated in graphene oxide (GO) and polyimide (PI) using ion beam writing without any further modifications, and then successfully tested in an atmospheric chamber.…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
The mobility of atoms, molecules and radicals in icy grain mantles regulate ice restructuring, desorption, and chemistry in astrophysical environments. Interstellar ices are dominated by H2O, and diffusion on external and internal (pore)…
The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diffusion and…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures.…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
The frictional and wear performance of molybdenum disulfide (MoS2) is significantly influenced by its intrinsic arrangement of crystals or crystallinity. In this study, we investigate the effect of crystallinty on coefficient of friction…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Carbon dioxide (CO2), an important trace species that is gradually increasing in the atmosphere due to anthropogenic activities, causes enhanced warming in the lower atmosphere. The increased concentration of CO2 in the upper atmosphere…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H$_{2}$O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of…
Carbon dioxide (CO2) injection into saline aquifers is one method of mitigating anthropogenic climate change. To ensure secure storage of this CO2, it is important to understand the interaction of CO2 injection and migration with geological…
The hydroxide anion plays an essential role in many chemical and biochemical reactions. But a molecular-scale description of its hydration state, and hence also its transport, in water is currently controversial. The statistical mechanical…
We performed experimental studies of the effect of humidity on the dynamics of electrostatically-driven granular materials. Both conducting and dielectric particles undergo a phase transition from an immobile state (granular solid) to a…
The detailed distribution and kinematics of the atomic and the CO-bright molecular hydrogen in the disc of the Milky Way inside the Solar circle are derived under the assumptions of axisymmetry and pure circular motions. We divide the…
Tritium plays a critical role in nuclear fusion power plant designs and dryer beds are an essential tool for managing tritiated water vapor. A series of tests were performed to investigate the ability of a saturated dryer to preferentially…