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Superhydrophobicity is connected to the presence of gas pockets within surface asperities. Upon increasing the pressure this "suspended" state may collapse, causing the complete wetting of the rough surface. In order to quantitatively…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Direct Numerical Simulations of two superposed fluids in a channel with a textured surface on the lower wall have been carried out. A parametric study varying the viscosity ratio between the two fluids has been performed to mimic both {\bf…
The impact dynamics of viscoelastic droplets on solid surfaces play a critical role in numerous applications, including inkjet printing, spray coating, and microfluidics, where precise control of spreading, retraction, and rebound is…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
In this study, using direct digital and infrared imaging techniques, the freezing of up to three simultaneous THF hydrate droplets was investigated for the first time. Nucleation was initiated at the aqueous solution-air interface. Two…
We deposit intrinsic hydrogenated amorphous silicon (a-Si:H) thin films by reactive pulsed laser deposition, for various hydrogen pressures in the 0-20 Pa range, at a low deposition temperature of 120C, and investigate the hydrogen…
Superlattices (SLs) can induce phonon coherence through the periodic layering of two or more materials, enabling tailored thermal transport properties. While most theoretical studies assume atomically sharp, perfect interfaces, real SLs…
Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…
Interfacial interactions are crucial in a variety of fields and can greatly affect the electric, magnetic, and chemical properties of materials. Among them, interface orbital hybridization plays a fundamental role in the properties of…
When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…
We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
Diamond-Like Carbon (DLC) films have been shown to demonstrate various tribological behaviors: in ultra-high vacuum (UHV), with either friction coefficients as low as 0.01 or less and very mild wear, or very high friction coefficients…
Capillary heterogeneity is increasingly recognized as a first-order control on gas plume migration and trapping in aquifers and storage formations. We show that spatial variability in the water-methane contact angle, determined by…
Evaporation-driven fluid flow in porous or nanostructured materials has recently opened a new paradigm for renewable energy generation. Despite recent progress, major fundamental questions remain regarding the interfacial phenomena…
Ion specific outcomes at aqueous interfaces remain among the most enigmatic phenomena in interfacial chemistry. Here, charged fused silica/water interfaces have been probed by homodyne- and heterodyne-detected (HD) second harmonic…
The interaction between hydrogen atoms and carbon nanoparticles is a fundamental process governing the properties of carbonaceous materials in environments ranging from combustion systems to the interstellar medium. This study investigates…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…