相关论文: Coverage Dependent H$_2$ Desorption Energy: a Quan…
The remarkably low experimental values of the capacitance data of carbon based materials in contact with water solvent needs to be explained from a microscopic theory in order to optimize the efficiency of these materials. We show that this…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We devise a theoretical description for the response of nitrogen molecules (N2) to ultrashort and intense x rays from the free electron laser (FEL) Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
Ice desorption affects the evolution of the gas-phase chemistry during the protostellar stage, and also determines the chemical composition of comets forming in circumstellar disks. From observations, most volatile species are found in…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Context. Interstellar surface chemistry is a complex process that occurs in icy layers accumulated onto grains of different sizes. Efficiency of surface processes often depends on the immediate environment of adsorbed molecules. Aims. We…
The typical amount of molecular hydrogen (${\rm H_2}$) in interstellar ices is not known, but significant freeze-out of ${\rm H_2}$ on dust grains is not expected. However, chemical models ubiquitously predict large amounts of $\rm H_2$…
Hydrogenated amorphous carbon (a-C:H) has been proposed as one of the carbonaceous solids detected in the interstellar medium. Energetic processing of the a-C:H particles leads to the dissociation of the C-H bonds and the formation of…
Protoplanetary disks are the target of many chemical studies (both observational and theoretical) as they contain the building material for planets. Their large vertical and radial gradients in density and temperature make them challenging…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
The difficulty of modeling energy consumption in communication systems leads to challenges in energy harvesting (EH) systems, in which nodes scavenge energy from their environment. An EH receiver must harvest enough energy for demodulating…
The energy dependence of the rate coefficient of the H$_2^+\ + {\rm H}_2 \rightarrow {\rm H}_3^+ + {\rm H}$ reaction has been measured in the range of collision energies between $k_\mathrm{B}\cdot 10$ K and $k_\mathrm{B}\cdot 300$ mK. A…
An overview is presented of the H$_2$ quasar absorption method to search for a possible variation of the proton--electron mass ratio $\mu=m_p/m_e$ on a cosmological time scale. Details of the analysis of astronomical spectra, obtained with…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
The physical foundations of the dissipation of energy and the associated heating in weakly collisional plasmas are poorly understood. Here, we compare and contrast several measures that have been used to characterize energy dissipation and…