相关论文: Diffusion of Small Molecules in Metal Organic Fram…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Nanomaterials based on ZnO have been used to build glucose sensors due to its high isoelectric point, which is important when a protein like glucose oxidase (GOx) is attached to a surface. It also creates a biologically friendly environment…
Thermal properties of covalent organic frameworks (COFs) are of fundamental interest owing to exceptional heat conduction properties. Recent studies have suggested that their thermal conductivities can be enhanced by multiple factors such…
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence indoor air chemistry requires accurate representations not…
Bacterial cellulose biofilms are complex networks of strong interwoven nanofibers that control transport and protect bacterial colonies in the film. Design of diverse applications of bacterial cellulose films also relies on understanding…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
Recent experiments reveal both passive subdiffusion of various nanoparticles and anomalous active transport of such particles by molecular motors in the molecularly crowded environment of living biological cells. Passive and active…
MIL-100 (Fe) is a highly porous metal-organic framework (MOF), considered as a promising carrier for drug delivery, and for gas separation and capture applications. However, this functional material suffers from elaborated and toxic…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
A gap exists in microscopic understanding the dynamic properties of the rotational organic cation (ROC) in the inorganic framework of the metal halide perovskites (MHP) to date. Herein, we develop a microscopic theory of Raman scattering…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
In diffusion-based molecular communication, information is transferred from a transmitter to a receiver using molecular carriers. The low achievable data rate is the main disadvantage of diffusion-based molecular over radio-based…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
We investigate a contaminant transport in fractal media with randomly inhomogeneous diffusion barrier. The diffusion barrier is a low permeable matrix with extremely rare high permeability pathways (punctures). At times, less than a…
To design and discover new materials for next-generation energy materials such as solid-oxide fuel cells (SOFCs), a fundamental understanding of their ionic properties and behaviors is essential. The potential applicability of a material…
We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
Theoretically, the presence of a metallic nanoparticle enhances the intermolecular energy transfer. We calculate this enhancement factor with a modal approach pertaining analytical results in the case of a nanosphere. We calculate the…
The relative roles of multiple electron scattering and in-molecule free-space propagation in transmission electron microscopy of small molecules are discussed. It is argued that while multiple scattering tends to have only a moderate effect…
The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…