Related papers: Exploration of Quantum Computing in Materials Disc…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Urban populations continue to grow, highlighting the critical need to safeguard civilians against potential disruptions, such as dangerous gas contaminant dispersion. The digital twin (DT) framework offers promise in analyzing and…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…
The CO2 capture efficiency in solvent-based carbon capture systems (CCSs) critically depends on the gas-solvent interfacial area (IA), making maximization of IA a foundational challenge in CCS design. While the IA associated with a…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
To meet climate targets, the IPCC underscores the necessity of technologies capable of removing gigatonnes of CO2 annually, with Geological Carbon Storage (GCS) playing a central role. GCS involves capturing CO2 and injecting it into deep…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
Efficient CO2 capture is vital for mitigating climate change, with amine-based solvents being widely used due to their strong reactivity with CO2. However, optimizing key properties such as basicity, viscosity, and absorption capacity…
The extra CO2 that has already been released into the atmosphere has to be removed in order to create a world that is carbon neutral. Technologies have been created to remove carbon dioxide from wet flue gas or even directly from ambient…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
An autonomous quantum thermal machine comprising a trapped atom or ion placed inside an optical cavity is proposed and analysed. Such a machine can operate as a heat engine whose working medium is the quantised atomic motion, or as an…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
Direct air carbon capture and storage (DACCS) is a promising CO2 removal technology, but its deployment at scale remains speculative. Yet, its technological, economic, and policy-related uncertainties have often been overlooked in…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…