相关论文: Design of Amine-Functionalized Materials for Direc…

In carbon capture and sequestration, developing effective monitoring methods is needed to detect and respond to CO2 leakage. CO2 leakage detection methods rely on geophysical observations and monitoring sensor network. However, traditional…

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XPS) spectra can be readily obtained. Our model combines…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

Artificial intelligence holds promise to improve materials discovery. GFlowNets are an emerging deep learning algorithm with many applications in AI-assisted discovery. By using GFlowNets, we generate porous reticular materials, such as…

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…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K)…

Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of…

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…

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…

Cost-effective sensors are capable of real-time capturing a variety of air quality-related modalities from different pollutant concentrations to indoor/outdoor humidity and temperature. Machine learning (ML) models are capable of performing…

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

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…

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…

The rapid rise of air pollution events necessitates accurate, real-time monitoring for informed mitigation strategies. Data Assimilation (DA) methods provide promising solutions, but their effectiveness hinges heavily on optimal measurement…

Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…

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…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications, including superconductivity, catalysis, and thermoelectricity. Advancements in this field…