The diffusion coefficients (D) of water and solutes in nanoporous Na-smectite clay barriers have been widely studied because their importance high-level radioactive waste (HLRW) management the isolation contaminated sites. However, few measurements carried out at high temperatures that are expected to occur HLRW repositories. We address this knowledge gap by using molecular dynamics (MD) simulations predict temperature dependence interlayer nanopores, expressed as a pore scale activation...

This study presents the fabrication of double-layer electrospun nanofibrous membranes (DL-ENMs) using polyvinylidene fluoride (PVDF) and polyether sulfone (PES) based polymers with different degrees hydrophilicity (PES, sulfonated PES, PES hydroxyl terminals). A comparative analysis was carried out single-layer nanofiber (SL-ENM) a total thickness about 375 μm. Using feed solutions, including sodium chloride, nitrate, simulated nuclear wastewater (SNWW), performance DL-ENMs evaluated for...

A biobased anode material for sodium-ion batteries (SIBs) was prepared through the simple pyrolysis of Scotch pine cones (Pinus sylvestris, SPC), followed by a heteroatom doping modification. The resulting nitrogen-doped hard carbon exhibited high reversible capacity 273 mA·h·g–1 at current density 25 mA·g–1 compared to undoped (197 mA·h·g–1). X-ray diffraction analysis shows that produced from biomass is highly amorphous in nature, and high-resolution transmission electron microscopy images...

DNA preserved in sedimentary materials can be used to study past ecosystem changes, such as species' colonization and extinction. It is believed that minerals, especially clay enhance the preservation of DNA. However, role well organic matter, on sorption heterogeneous sediments still not clear. In this study, we examined effect mineral matter binding lake sediments. Bulk size-fractionated (0–4, 4–16, 16–64, >64 μm), having different composition, were test sorption; similar experiments also...

The vibrational spectral profiles of Na- and Ca-montmorillonite (MMT) controlled water layer populations (nW) was extracted by chemometric analysis new Fourier transform infrared (FTIR) spectroscopy data validated mixed-layer modeling previously published X-ray diffraction data. These efforts resolved FTIR 0W, 1W, 2W interlayers, which can now be used to explore the distinct hydration states MMT. reflect organized around interlayer cations (Na+, Ca2+), interacting with siloxane groups basal...

During the last four decades, numerous studies have been directed to swelling smectite-rich clays in context of high-level radioactive waste applications and waste-liners for contaminated sites. The properties clay mineral particles arise due hydration interlayer cations diffuse double layers formed near negatively charged montmorillonite (MMT) surfaces. To accurately study cation nanopores MMT, solvent-solute solvent-clay surface interactions (i.e., solvation effects shape effects) on...

Pro-inflammatory and amyloidogenic S100A9 protein is central to the amyloid-neuroinflammatory cascade in neurodegenerative diseases. Polyoxometalates (POMs) constitute a diverse group of nanomaterials, which showed potency amyloid inhibition. Here, we have demonstrated that two selected nanosized niobium POMs, Nb10 TiNb9, can act as potent inhibitors assembly. Kinetics analysis based on ThT fluorescence experiments addition either or TiNb9 reduces formation rate quantity. Atomic force...

Birnessite is a layered MnO2 mineral capable of intercalating nanometric water films in its bulk. With variable distributions Mn oxidation states (MnIV, MnIII, and MnII), cationic vacancies, interlayer populations, birnessite plays key roles catalysis, energy storage solutions, environmental (geo)chemistry. We here report the molecular controls driving nanoscale intercalation potassium-exchanged nanoparticles. From microgravimetry, vibrational spectroscopy, X-ray diffraction, we find that...

Hydrophilic nanosized minerals exposed to air moisture host thin water films that are key drivers of reactions interest in nature and technology.

We performed molecular dynamics (MD) simulations to obtain insights into the structure and interactions of colloidal structures present in fasted state intestinal fluid. Drug partitioning interaction were studied with a mixed system bile salt taurocholate (TCH) 1,2-dilinoleoyl-sn-glycero-3-phosphocholine (DLiPC). Spontaneous aggregation TCH DLiPC from unconstrained MD at united-atom level using Berger/Gromos54A7 force fields demonstrated that intermolecular hydrogen bonding between molecules...

Sorption isotherm models have traditionally served as an invaluable tool to characterize synthesized and natural mineral particles. However, for particles susceptible substantial hydration, such the swelling smectite clay minerals other layered displaying intercalation of discrete water monolayers, traditional inadequately describe total uptake a result change in available surface sites area during hydration process. With goal deconvoluting behavior minerals, this research presents novel...

This study aims at investigating the molecular level organization and mobility in montmorillonite nanocomposites with uncharged organic low-molecular-weight compound lactose commonly used pharmaceutical drug delivery, food technology, flavoring. Nanocomposites were prepared under slow fast drying conditions, attained by ambient conditions spray-drying, respectively. A detailed structural investigation was performed modulated differential scanning calorimetry, powder X-ray diffraction,...

Abstract Purpose Intact lake sediments reflect the development of terrestrial ecosystems. This can be understood by decoding mineral and geochemical information sedimentary archives. Therefore, we characterized a Holocene sediment core revealed bulk to micro-scale variations via combination techniques statistical methods. Methods A 2.3 m was collected from Hotagen, in west-central Sweden; sample every 5 cm. part each kept untreated (named bulk) another size-fractionated into < 4, 4–16,...

Nanoconfinement of CO₂ in layered aluminosilicates contributes to the capture and release this greenhouse gas soils.

Abstract This work presents Atomistic Topology Operations in MATLAB ( atom ), an open source library of modular routines which comprise a general and flexible framework for manipulation atomistic systems. The purpose the is simply to facilitate common operations performed construction, manipulation, or structural analysis. Due data structure used, atoms molecules can be operated upon based on different chemical names attributes, such as - molecule -ID, name , residue charge positions etc....

Water films captured in the interlayer region of birnessite (MnO2) nanosheets can play important roles biogeochemical cycling, catalysis, energy storage, and even atmospheric water harvesting. Understanding temperature-dependent loadings properties these is crucial to comprehend reactivity when exposed moist air temperature gradients. Using vibrational spectroscopy we show that intercalates one (1W) monolayer at up ∼40 °C, but decrease by half 85 °C. Our results also intercalated are...

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