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H2 is the simplest and the most abundant molecule in the ISM, and its formation precedes the formation of other molecules. Understanding the dynamical influence of the environment and the interplay between the thermal processes related to…
Porous carbons are used in a wide range of applications, including electrochemical double layer capacitors for energy storage, in which electrolyte ion properties under confinement are crucial for the performance of the systems. While many…
We investigate how models of fluid properties and boundary conditions influence predictions of convective mixing in confined porous media, with relevance to subsurface carbon dioxide storage. Using high-resolution simulations at high…
The transport of CO2 across the air-water interface is central to physical oceanography and carbon sequestration. A comprehensive understanding of this process requires high-resolution diagnostics of diffusion, absorption, and reaction…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Immiscible contaminants are commonly involved in naturally occurring suspensions. The resulting variations of their flow behavior has rarely been evaluated. Here, we investigate the variation of the viscosity of the oil-based two-phase…
The wettability of the rock surface in porous media has an effect on the constitutive saturation functions that govern capillary pressure and relative permeability. The term wettability alteration refers to the change of this property over…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
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…
We theoretically study the inception and propagation of positive and negative streamers in CO$_2$. Our study is done in 3D, using a newly formulated kinetic Monte Carlo discharge model where the electrons are described as drifting and…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
Diffusion of species in icy dust grain mantles is a fundamental process that shapes the chemistry of interstellar regions; yet measurements of diffusion in interstellar ice analogs are scarce. Here we present measurements of CO diffusion…
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…
Diffusive transport has implications for the long-term status of underground storage of hydrogen (H$_2$) fuel and carbon dioxide (CO$_2$), technologies which are being pursued to mitigate climate change and advance the energy transition.…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
Infra-red maps and profiles with high spatial resolution were obtained for two single crystal diamonds with pronounced CO2 IR absorption peaks. Detailed examination allows unambiguous assignment of the spectral features to solid CO2-I…
The interaction of highly charged ions (HCI) with solids leads to particle sputtering, which can be used for defect-mediated engineering of the properties of the material. Ions can store energy in the form of kinetic and potential energy…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…