Related papers: Kinetic modelling of the CO2 capture and utilisati…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
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…
Developing solid-state hydrogen storage materials is as pressing as ever, which requires a comprehensive understanding of the dehydrogenation chemistry of a solid-state hydride. Transition state search and kinetics calculations are…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
An efficient compositional framework is developed for simulation of CO2 storage in saline aquifers during a full-cycle injection, migration and post-migration processes. Essential trapping mechanisms, including structural, dissolution, and…
A mathematical model is developed to describe column adsorption when the contaminant constitutes a significant amount of the fluid. This requires modelling the variation of pressure and velocity, in addition to the usual…
Carbon Capture and Storage (CCS) is a recently discussed new technology, aimed at allowing an ongoing use of fossil fuels while preventing the produced CO2 to be released to the atmosphere. CSS can be modeled with two components (water and…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
In this work, the SLM-based phase retrieval system will be used to inspect carbon reinforced plastics samples (CFRP) under applying a thermal load. For this purpose, the system is used to capture a sequence of 8 spatially separated…
Micrograph quantification is an essential component of several materials science studies. Machine learning methods, in particular convolutional neural networks, have previously demonstrated performance in image recognition tasks across…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…
Dual-energy X-ray Computed Tomography (DECT) constitutes an advanced technology which enables automatic decomposition of materials in clinical images without manual segmentation using the dependency of the X-ray linear attenuation with…
The thermophysical properties of supported and free-standing nanomaterials would be different due to the substrate effect. To determine the thermophysical properties of supported 2D nanomaterials, this paper developed a two-step…
Accurate low dimension chemical kinetic models for methane are an essential component in the design of efficient gas turbine combustors. Kinetic models coupled to computational fluid dynamics (CFD) provide quick and efficient ways to test…
A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO2 from the air. In this MS process, the membrane absorbs CO2 as it…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…