相关论文: Selective gas capture via kinetic trapping
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when the…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
If all humans vanished tomorrow, almost every metal structure would collapse within a century or less, the metal converting to an oxide. In applications ranging from the mature technology of nuts and bolts to high technology batteries,…
A race is held between ten species of organic gas molecules on a graphene substrate driven by thermal gradients via molecular dynamics. Fast conduction of the molecules is observed with selectivity for aromatic compounds. This selectivity…
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 $\textrm{CO}_2$.…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional…
Author suggests and analyzes new universal trapping method of comparatively slow-speed particles of a rarefied gas medium in the potential well induced by the nonhomogeneous electromagnetic field increasing with time (up to some moment).…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of…
Kinetic traps are a notorious problem in equilibrium statistical mechanics, where temperature quenches ultimately fail to bring the system to low energy configurations. Using multifarious self-assembly as a model system, we introduce a…
The physical mechanism of CO2 trapping in porous media by capillary trapping (pore scale) incorporates a number of related processes, i.e. residual trapping, trapping due to hysteresis of the relative permeability, and trapping due to…
One of the aspects currently holding back commercial scale deployment of carbon capture and storage (CCS) is an accurate understanding of the thermodynamic behaviour of carbon dioxide and relevant impurities during the pipeline transport…
The effect of humidity on the cooperative adsorption of CO2 from air on amine appended metal organic frameworks is studied both experimentally and theoretically. Breakthrough experiments show that at low relative humidities there is an…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…