Related papers: Exploration of Quantum Computing in Materials Disc…
The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…
Large-scale applications are waiting for an optimal CO2 scavenger to reinforce CCS and CCU technologies. We herein introduce and succinctly validate a new philosophy of capturing gaseous CO2 by negatively-charged carbonaceous structures.…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
The escalating impacts of climate change and the increasing demand for sustainable development and natural resource management necessitate innovative technological solutions. Quantum computing (QC) has emerged as a promising tool with the…
It is now accepted that gigatonnes of Carbon Dioxide Removal (CDR) from the atmosphere are needed to avoid the threat of catastrophic climate change. Direct Air Capture (DAC) is a promising scalable CDR with a relatively small environmental…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…
The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…
AI data centers (AIDCs) are rapidly increasing electricity demand and associated CO2 emissions, yet they also generate continuous low-grade waste heat. Here, we assess whether this heat can be upgraded by heat pumps to drive direct air…
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…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The existing configuration space for these materials is wide, while existing molecular…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
With the development of the 3D data acquisition facilities, the increasing scale of acquired 3D point clouds poses a challenge to the existing data compression techniques. Although promising performance has been achieved in static point…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
The rise in atmospheric carbon dioxide (CO2) levels has led to urgent calls for effective carbon capture methods, with direct air capture (DAC) emerging as a promising solution. This study focuses on the structural characterization of…
Deep learning has advanced efficient chemical process simulations on the surfaces, accelerating high-throughput materials screening and rational design in heterogeneous catalysis, energy storage and conversion, and gas separation. However,…