相关论文: Diffusion of Small Molecules in Metal Organic Fram…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
Oblique angle deposited oxide thin films have opened up new dimensions in fabricating optical interference devices with tailored refractive index profile along thickness by tuning its microstructure by varying angle of deposition.…
Context. The chemistry of the diffuse interstellar medium rests upon three pillars: exothermic ion-neutral reactions (" cold chemistry "), endothermic neutral-neutral reactions with significant activation barriers (" warm chemistry "), and…
The study of spatial and temporal scales on which small magnetic structures (magnetic elements) are organized in the quiet Sun may be approached by determining how they are transported on the solar photosphere by convective motions. The…
The transport of individual entities through interconnected structures is a process of practical relevance both in biology and technology. Examples are given by diffusive dynamics of molecules in porous structures. In soft environments,…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
In this letter, we show that pore-scale diffusiophoresis of colloidal particles along local salt gradients manifests in the macroscopic dispersion of particles in a porous medium. Despite is transient character, this microscopic phenomenon…
Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…
The random propagation of molecules in a fluid medium is characterized by the spontaneous diffusion law as well as the interaction between the environment and molecules. In this paper, we embody the anomalous diffusion theory for modeling…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
To understand the impact of low metallicities on giant molecular cloud (GMC) structure, we compare far infrared dust emission, CO emission, and dynamics in the star-forming complex N83 in the Wing of the Small Magellanic Cloud. Dust…
We study molecular diffusion in linear nanopores with different types of roughness in the so-called Knudsen regime. Knudsen diffusion represents the limiting case of molecular diffusion in pores, where mutual encounters of the molecules…
Massive young stellar objects (MYSOs) with hot cores are classic sources of complex organic molecules. The origins of these molecules in such sources, as well as the small- and large-scale differentiation between nitrogen- and…
Parallel thermal conduction along stochastic magnetic field lines may be reduced because the heat conducting electrons become trapped and detrapped between regions of strong magnetic field (magnetic mirrors). The problem reduces to a simple…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
Diamine-appended metal{organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis.…
We investigate a generalized tomographic imaging framework applicable to a class of inhomogeneous media characterized by non-local diffusive energy transport. Under these conditions, the transport mechanism is well described by…