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AbstractTwo new zinc(II) complexes, [Zn2(PBM)2(terephthalate)(formate)2] (1) and {[Zn(PBM)(fumarate)]∙H2O}n (2), were synthesized using 1,3-bis(1H-benzo[d]imidazol-2-yl)propane (PBM) and two different dicarboxylic acids under solvothermal conditions. Complexes 1 and 2 have been characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction analysis. The structural analysis showed that 1 was a binuclear structure and then formed a 3D supramolecular network structure through hydrogen bond and π-π conjugation, while 2 was a one-dimensional coordination polymer. In 1 and 2, the zinc ions were four-coordinate with an N2O2 donor set and a slightly distorted tetrahedral geometry. The solid-state fluorescence properties indicate that the fluorescence peaks belong to the π*-π transition of the ligand PBM, which has a significant red shift and enhancement with the order being 1 > 2 > PBM. The stronger fluorescence of the complexes than the ligand is due to the immobilization of the ligand through coordination, which reduces the energy loss of thermal vibration. The π∙∙∙π conjugation in 1 results in a stronger fluorescence of 1 than 2. Therefore, coordination and π∙∙∙π conjugation will affect the fluorescence of complexes. [ABSTRACT FROM AUTHOR]

A numerical method for describing droplet-driven particle motion at low Weber numbers in fluids is proposed. A coupling strategy combining the Shan–Chen (SC) model and the smoothed profile method (SPM) is employed. The proposed scheme correctly resolves the momentum transfer between solid particles and fluid phases, while effectively controlling the wetting condition. An interaction zone where three phases coexist is introduced to solve the contradiction between the SC model and SPM (i.e. whether fluid particles are allowed at the solid nodes). In the interaction zone, partial solid particles are entrapped in the fluids owing to the coexistence of solid and fluid particles, causing solid particles to exchange momentum with fluid particles. Furthermore, the interaction forces between fluid and solid particles near the solid surface are considered at nodes near pure solid particles within this region. Based on the proposed scheme, the interactions between freely moving particles and freely moving droplets were investigated, along with the effects of wettability (Gads) and volume forces (Fp*) on particle–droplet interactions. When a liquid droplet comes into contact with a solid particle, the adhesion force between the droplet and the solid surface promotes the movement of solid particles toward the droplet. When a double emulsion comes into contact with solid particles, the adhesion force between the emulsion film and solid surface causes the double emulsion to break at the connecting point, and the volume force of the emulsion film Fd* causes the solid particles to penetrate the emulsion. [ABSTRACT FROM AUTHOR]

Pangenomes are replacing single reference genomes to capture all variants within a species or clade, but their analysis predominantly leverages graph-based methods that require multiple high-quality genomes and computationally intensive multiple-genome alignments. K-mer decomposition is an alternative to graph-based pangenomes. However, how to directly use k-mers for the population genetic analyses is unknown. Here, we developed a novel strategy that uses the variants of k-mer count in the genome for population analyses. To test the effectivity of this method, we compared it directly to the SNP-based method on the analysis of population structure and genetic diversity of 267 Saccharomyces cerevisiae strains within two simulated datasets and a real sequence dataset. The population structure identified with k-mers recapitulates that obtained using SNPs, indicating the effectiveness of k-mer-based approach, and higher genetic diversity within real dataset supported k-mers contained more genetic variants. Based on k-mer frequency, we found not only SNP but also some insertion/deletion and horizontal gene transfer (HGT) fragments related to the adaptive evolution of S. cerevisiae. Our study creates a framework for the alignment- and reference-free (ARF) method in population genetic analyses, which will be more pronounced in the species with no complete genome or highly diverged species. [ABSTRACT FROM AUTHOR]

Oil-immersed power transformers generate characteristic gases after failure,Therefore, it is necessary to analyse and monitor the soluble gases in transformer oil samples. In this study, the DFT calculation method was used to study the adsorption properties of H2, CO, C2H2, and C2H4 gases in oil on both intrinsic MoTe2 and Rh-doped MoTe2 films. In order to analyse the adsorption characteristics, this paper first obtains the most stable Rh-doped MoTe2 monolayer model through the modelling and computational analysis of different doping sites, then, the adsorption of these gases on the material surface is studied by analysing adsorption energy, charge transfer, total state density, parting density, energy band structure, differential charge density map, molecular front orbital and desorption time, and finally concludes that Rh-MoTe2 monolayer film is the ideal material for hydrogen sensing elements, due to the extremely long desorption time of CO gas, indicating that CO gas is hard to desorption on the surface of adsorbent,which shows that this process has played a certain role in promoting CO removal. Highlights Study focused on gas adsorption using DFT: Rh-MoTe2 ideal for hydrogen sensing and effective for CO removal, intrinsic MoTe2 ineffective and required metal doping. Rh doping enhanced conductivity and gas adsorption capacity in MoTe2. Rh-MoTe2 was suitable for detecting H2, C2H2, and C2H4 gases. Desorption times vary with temperature, with CO removal particularly effective at higher temperatures. Findings suggest potential applications for Rh-MoTe2 in gas sensing and removal. [ABSTRACT FROM AUTHOR]