Related papers: Diffusion of Small Molecules in Metal Organic Fram…
Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In…
The diffusion of atoms and molecules in ices covering dust grains in dense clouds in interstellar space is an important but poorly characterized step in the formation of complex molecules in space. Here we report the measurement of…
Surface chemistry on interstellar dust grains is recognized as a central component in astrochemical models, representing a plausible formation route for many of the observed complex molecular species. However, key parameters governing…
Dielectric microstructures have been reported to have negative influences on perm-selective ion transportation because ions do not migrate in areas where the structures are located. However, the structure can promote the transportation if…
Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the use of MOFs as platforms for controlling thermal expansion…
In diffusion-based molecular communication, information transport is governed by diffusion through a fluid medium. The achievable data rates for these channels are very low compared to the radio-based communication system, since diffusion…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
The adsorption of fluorocarbons has gained significant importance as its use as refrigerants in energy storage applications. In this context, the adsorption behavior of two low global warming potential refrigerants, R125 fluorocarbon and…
We investigate the graph-based convolutional neural network approach for predicting and ranking gas adsorption properties of crystalline Metal-Organic Framework (MOF) adsorbents for application in post-combustion capture of $\textrm{CO}_2$.…
Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Several studies have been recently reported in the literature on sorption properties of MOFs with a number of organic sorbates, such as ethanol and methanol. Surprisingly, still few studies have been reported on water sorbate despite its…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
The time dependency of the diffusion coefficient of particles in porous media is an efficient probe of their geometry. The analysis of this quantity, measured e.g. by nuclear magnetic resonance (PGSE-NMR), can provide rich information…
The quantum wave nature of matter is a cornerstone of modern physics, which has been demonstrated for a wide range of fundamental and composite particles. While diffraction at nanomechanical masks is usually regarded to be independent of…
For a substance diffusing on a curved surface, we obtain an explicit relation valid for very small values of the time, between the local concentration, the diffusion coefficient, the intrinsic spatial curvature and the time. We recover the…