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Enhanced Rock Weathering (ERW) is a promising scalable and cost-effective Carbon Dioxide Removal (CDR) strategy with significant environmental and agronomic co-benefits. A major barrier to large-scale implementation of ERW is a robust…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
Feature selection is a preprocessing step which plays a crucial role in the domain of machine learning and data mining. Feature selection methods have been shown to be effctive in removing redundant and irrelevant features, improving the…
The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field method (MPF) is used, since it is an established approach for modeling and…
Using molecular dynamic simulations we show that single-layers of molybdenum disulfide (MoS$_2$) and graphene can effectively reject ions and allow high water permeability. Solutions of water and three cations with different valence…
According to a recent investigation, an estimated 33-50% of the world's coral reefs have undergone degradation, believed to be as a result of climate change. A strong driver of climate change and the subsequent environmental impact are…
Hypotheses: The aggregation number and length of spherocylindrical (rodlike, wormlike) micelles in solutions of an ionic surfactant and salt can be predicted knowing the molecular parameters and the input concentrations of the species. This…
This study explores three approaches to processing table data in scientific papers to enhance extractive question answering and develop a software tool for the systematic review process. The methods evaluated include: (1) Optical Character…
Capturing display screens with mobile devices has become increasingly common, yet the resulting images often suffer from severe degradations caused by the coexistence of moir\'e patterns and flicker-banding, leading to significant visual…
Comparative studies of capacitively coupled radio-frequency discharges in helium and argon at pressures between 10 and 80 Pa are presented applying two different fluid modelling approaches as well as two independently developed…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
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 burgeoning volume of multi-modal data necessitates advanced retrieval paradigms beyond unimodal and cross-modal approaches. Composed Multi-modal Retrieval (CMR) emerges as a pivotal next-generation technology, enabling users to query…
High gradient magnetic separation (HGMS) is an efficient way to remove magnetic and paramagnetic particles, such as heavy metals, from waste water. As the suspension flows through a magnetized filter mesh, high magnetic gradients around the…
We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
Lattice simulations are an important class of problems in crystalline solids, surface science, alloys, adsorption, absorption, separation, catalysis, to name a few. We describe a fast computational method for performing lattice…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
Magnetorheological fluids (MRFs) are smart materials consisting of micro-scale magnetizable particles suspended in a carrier fluid. The rheological properties of a MRF can be changed from a fluid-state to a solid-state upon the application…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…