Strong metal-support interactions of TiO interface-loaded Pt constructed under different atmospheres for adjusting the hydrogen storage reaction performance of -ethylcarbazole.

In this study, two series of samples (r-Pt/TiO prepared with a hydrogen pretreatment and r-Pt/TiO prepared with an oxygen pretreatment) were prepared by treating commercial TiO supports in different atmospheres to establish different TiO interfacial structures, followed by the addition of platinum nanoparticles (NPs) for the catalyzed hydrogenation/dehydrogenation cycle of -ethylcarbazole (NEC). The kinetic analysis and reaction mechanism were investigated by combining XRD, Raman, CO-DRIFT, HRTEM, XPS, H-TPD and DFT calculations. It was found that the performance of the samples for the NEC system's cyclic hydrogen storage could be modulated by treating the TiO interfacial structure with different atmospheres varying the extent of strong metal-support interaction (SMSI).

Wet peroxide oxidation process catalyzed by Cu/AlO: phenol degradation and Cu dissolution behavior.

Catalytic wet peroxide oxidation (CWPO) has become an important deep oxidation technology for organics removal in wastewater treatments. Supported Cu-based catalysts belong to an important type of CWPO catalyst. In this paper, two Cu catalysts, namely, Cu/AlO-air and Cu/AlO-H were prepared and evaluated through catalytic degradation of phenol.

Selective Adsorptive Desulfurization with Alkaline-Earth Metal-Modified Zeolites in Oil in the Presence of Olefin.

Adsorptive desulfurization (ADS) was a hopeful method for deep desulfurization of oil in mild conditions. In this paper, based on the alkaline-earth (AE) metal-modified Y zeolite (AEY), synthesis, systematic characterization, ADS performance test, and analysis of related adsorption mechanisms were carried out. The crystal and pore structure of Y zeolite were not damaged after ion exchange of AE, while the amount of acid sites and the ratio of Lewis/Bronsted acid sites were both decreased.

A density functional theory study on the adsorption of different organic sulfides on boron nitride nanosheet.

The adsorption of methanethiol (MT), thiophene (T), benzothiophene (BT), dibenzothiophene (DBT) on hexagonal boron nitride (h-BN) has been investigated by the framework of the density functional theory (DFT) calculations in this work. The prefer adsorption sites and interfacial angles of different sulfur compounds on the surface of the h-BN are investigated and analyzed. The adsorption energy results indicated that the adsorption of MT ( ≈ -6 kcal mol), T ( ≈ -10 kcal mol), BT ( ≈ -15 kcal mol), and DBT ( ≈ -21 kcal mol) on monolayer h-BN is physical interaction, and the value of on bilayer h-BN is more than that on monolayer h-BN 0.

TheiaEuk: a species-agnostic bioinformatics workflow for fungal genomic characterization.

Introduction: The clinical incidence of antimicrobial-resistant fungal infections has dramatically increased in recent years. Certain fungal pathogens colonize various body cavities, leading to life-threatening bloodstream infections. However, the identification and characterization of fungal isolates in laboratories remain a significant diagnostic challenge in medicine and public health.

The use of whole-genome sequencing and development of bioinformatics to monitor overlapping outbreaks of in southern Nevada.

A outbreak has been ongoing in Southern Nevada since August 2021. In this manuscript we describe the sequencing of over 200 isolates from patients at several facilities. Genetically distinct subgroups of were detected from Clade I (3 distinct lineages) and III (1 lineage).

Effects of solvation shell relaxation on chain association mechanisms in poly(3-hexylthiophene) solutions.

Using poly(3-hexylthiophene) (P3HT) as a model conjugated polymer and atomistic molecular dynamics simulations with carefully verified force fields, we performed in-depth investigations of solvation shell properties of P3HT chains (15 repeating units per chain) in two representative groups of non-polar (or aprotic) organic solvents (better solvents: ortho-dichlorobenzene, bromobenzene, and chlorobenzene; poorer solvents: chloroform, para-xylene, and toluene). We demonstrated that solvation shell relaxation properties in P3HT solutions dictate the formation of regular π-π associations and, hence, crystallinity through the initial chain association and subsequent chain sliding. In contrast, the mean features of polymer-solvent interactions, including solvation free energy and radial distribution function, present little or no difference for all solvent media investigated.

The correspondence between the conformational and chromophoric properties of amorphous conjugated polymers in mesoscale condensed systems.

For π-conjugated polymers, the notion of spectroscopic units or "chromophores" provides illuminating insights into the experimentally observed absorption/emission spectra and the mechanisms of energy/charge transfer. To date, however, no statistical analysis has revealed a direct correspondence between chromophoric and conformational properties-with the latter being fundamental to polymer semiconductors. Herein, we propose a "persistence length" calculation to re-evaluate chain conformation over a full conjugation length.

Solubility of C60 and PCBM in Organic Solvents.

The ability to correlate fullerene solubility with experimentally or computationally accessible parameters can significantly facilitate nanotechnology nowadays for a wide range of applications, while providing crucial insight into optimum design of future fullerene species. To date, there has been no single relationship that satisfactorily describes the existing data clearly manifesting the effects of solvent species, system temperature, and isomer. Using atomistic molecular dynamics simulations on two standard fullerene species, C60 and PCBM ([6,6]-phenyl-C61-butyric acid methyl ester), in a representative series of organic solvent media (i.

Colloidal aggregate and gel incubated by amorphous conjugated polymer in hybrid-solvent medium.

A practical valuable amorphous conjugated polymer, poly(2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene (MEH-PPV), has been revealed to foster an abundance of micrometer-sized colloidal aggregates at relatively low concentration (below 1 wt %) in a hybrid-solvent medium that contains a nonsolvent, and the solution turned into gel by colloidal bridging after one-day aging at 30 °C. In contrast with typical polymer gels fostered by (anisotropic) chain cross-linking or planar packing on selective interacting sites, the MEH-PPV gel has been revealed (via dynamic light scattering, small-angle light scattering, time-sweep dynamic modulus and optical microscope) to first develop featureless aggregate clusters in solution and, as the solvent quality worsens with reduced system temperature, bridge themselves to form gel through a one-dimensional (1-D) to three-dimensional (3-D) kinetic pathway. Combined dynamic/static light scattering analyses, along with supporting scanning electron microscope image and molecular dynamics simulation, indicated a concomitant structural reorganization within the colloidal aggregates, where spontaneous chain packing was perceived to form local fiber-like materials that are elastic by nature (i.

Dynamic solvation shell and solubility of C60 in organic solvents.

The notion of (static) solvation shells has recently proved fruitful in revealing key molecular factors that dictate the solubility and aggregation properties of fullerene species in polar or ionic solvent media. Using molecular dynamics schemes with carefully evaluated force fields, we have scrutinized both the static and the dynamic features of the solvation shells of single C60 particle for three nonpolar organic solvents (i.e.

Surface-engineered growth of AgIn₅S₈ crystals.

The growth of semiconductor crystals and thin films plays an essential role in industry and academic research. Considering the environmental damage caused by energy consumption during their fabrication, a simpler and cheaper method is desired. In fact, preparing semiconductor materials at lower temperatures using solution chemistry has potential in this research field.

An ellipsoid-chain model for conjugated polymer solutions.

We propose an ellipsoid-chain model which may be routinely parameterized to capture large-scale properties of semiflexible, amphiphilic conjugated polymers in various solvent media. The model naturally utilizes the defect locations as pivotal centers connecting adjacent ellipsoids (each currently representing ten monomer units), and a variant umbrella-sampling scheme is employed to construct the potentials of mean force (PMF) for specific solvent media using atomistic dynamics data and simplex optimization. The performances, both efficacy and efficiency, of the model are thoroughly evaluated by comparing the simulation results on long, single-chain (i.

Dynamic structure factor for large aggregate clusters with internal motions: a self-consistent light-scattering study on conjugated polymer solutions.

The aggregation properties of a standard conjugated polymer, poly(2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), in two distinct solvents (chloroform and toluene) and a range of polymer concentrations (c = 0.1-3 mg/mL) have been unequivocally resolved using combined dynamic and static light scatterings (DLS/SLS). The prime challenges for analyzing this peculiar, practically important, solution system arise from the wide size distribution and unknown aggregate morphology, as well as pronounced interferences between translational and internal motions of aggregate clusters of considerably varying size.

Parametrization of the Gay-Berne potential for conjugated oligomer with a high aspect ratio.

The Gay-Berne (GB) potential has been a popular semiempirical model for describing the short-range intermolecular forces for a wide variety of aspherical molecules, including liquid crystals and anisotropic colloids, with generally small molecular dimensions and low aspect ratios (<5). This study evaluates the parametrization of the GB potential for a high-aspect-ratio (=10) oligomer belonging to a model conjugated polymer. We elaborate that the semiflexibility associated with a large oligomer species demands a variant umbrella-sampling scheme in establishing the potentials of mean force (PMFs) for four pair ellipsoid arrangements typically utilized to parametrize the GB potential.

Reduced colloidal repulsion imparted by adsorbed polymer of particle dimensions.

This work investigated the detailed interparticle interactions in a concentrated polymer-coated colloidal system in which the bare colloidal particles and the adsorbed polymers are of comparable size and, hence, the polymer adsorption cannot be foreseen to induce repulsive or attractive interactions. Specifically, poly(ethylene oxide) (PEO) chains (R(g) approximately 10nm) adsorbed onto fine silica colloidal particles (SAXS-determined radius approximately 7.4nm; width of log-normal size distribution approximately 0.

Nanoparticle interaction potentials constructed by multiscale computation.

The van der Waals (vdW) potentials governing macroscopic objects have long been formulated in the context of classical theories, such as Hamaker's microscopic theory and Lifshitz's continuum theory. This work addresses the possibility of constructing the vdW interaction potentials of nanoparticle species using multiscale simulation schemes. Amorphous silica nanoparticles were considered as a benchmark example for which a series of (SiO(2))(n) (n being an integer) has been systematically surveyed as the potential candidates of the packing units that reproduce known bulk material properties in atomistic molecular dynamics simulations.

Multiscale simulation for conducting conjugated polymers from solution to the quenching state.

Innovation in modern material science exploiting conducting conjugated polymers imperatively demands fundamental knowledge of single-chain conformations from solution to the quenching state. This urgent goal, however, poses a stringent challenge to existing simulation schemes, especially when the polymer of interest possesses simultaneously a high molecular weight and anisotropic local interaction forces, such as hydrogen-bond (HB) and pi-pi interactions. Considering a standard case with polyaniline emeraldine base (PANI-EB), widely used as the conducting layer in polymer-based optoelectronic devices, this paper introduces how the current difficulty may be circumvented by using a multiscale simulation scheme that takes advantage of a systematic mapping and back-mapping between atomistic molecular dynamics (AMD), coarse-grained molecular dynamics, and coarse-grained Langevin dynamics (CGLD).

Single-chain and aggregation properties of semiconducting polymer solutions investigated by coarse-grained langevin dynamics simulation.

A coarse-grained (CG) model and Langevin dynamics scheme are proposed to investigate the material properties in dilute solution of a model semiconducting conjugated polymer, poly(2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV). While the intra- and intermolecular potentials for the CG particle (currently, a monomer unit) were determined from the molecular dynamics (MD) simulation of a united atomistic model, fluctuation-dissipation forces arising from the treatment of a solvent field were self-consistently constructed from the measured particle diffusivity in a given solvent (i.e.

Subtoxic concentrations of allergenic haptens induce LC migration and maturation in a human organotypic skin explant culture model: a novel method for identifying potential contact allergens.

The accelerated migration of Langerhans cells (LCs) out of the epidermis and up-regulation of maturation markers, upon treatment with subtoxic concentrations of chemicals, were used as the criteria to determine the potential of allergenic chemicals capable of inducing a hapten-specific delayed-type hypersensitivity reaction. Here we report the findings of a study in which seven chemicals, coded and tested in a blind fashion, were classified as contact allergens or non-allergens using the human organotypic skin explant culture (hOSEC) model. All chemicals that were identified as a contact sensitizer on decoding induced a definite decrease in the number of CD1a and HLA-DR-positive epidermal LCs in the epidermis of the skin explants, as determined by both semiquantitative immunohistochemistry and quantitative flow cytometric analysis.

Transthyretin interacts with the lysosome-associated membrane protein (LAMP-1) in circulation.

LAMP-1 (lysosome-associated membrane protein), a major glycoprotein present in the lysosomal membrane, constitutes up to 50% of total membrane proteins. LAMP-1, expressed at the plasma membrane, is reported to be the major molecule expressing the sialyl-Lewis X antigen. Two forms of LAMP-1 exist; the full-length LAMP-1 [LAMP-1 (+Tail)] has a highly glycosylated lumenal domain, a membrane-spanning domain and a short cytoplasmic tail, and the truncated LAMP-1 [LAMP-1 (-Tail)] contains only the lumenal domain.