Classifying and Predicting the Thermal Expansion Properties of Metal-Organic Frameworks: A Data-Driven Approach.

Metal-organic frameworks (MOFs) are versatile materials for a wide variety of potential applications. Tunable thermal expansion properties promote the application of MOFs in thermally sensitive composite materials; however, they are currently available only in a handful of structures. Herein, we report the first data set for thermal expansion properties of 33,131 diverse MOFs generated from molecular simulations and subsequently develop machine learning (ML) models to (1) classify different thermal expansion behaviors and (2) predict volumetric thermal expansion coefficients (αV). The random forest model trained on hybrid descriptors combining geometric, chemical, and topological features exhibits the best performance among different ML models. Based on feature importance analysis, linker chemistry and topological arrangement are revealed to have a dominant impact on thermal expansion. Furthermore, we identify common building blocks in MOFs with exceptional thermal expansion properties. This data-driven study is the first of its kind, not only constructing a useful data set to facilitate future studies on this important topic but also providing design guidelines for advancing new MOFs with desired thermal expansion properties.

BANKSY unifies cell typing and tissue domain segmentation for scalable spatial omics data analysis.

Spatial omics data are clustered to define both cell types and tissue domains. We present Building Aggregates with a Neighborhood Kernel and Spatial Yardstick (BANKSY), an algorithm that unifies these two spatial clustering problems by embedding cells in a product space of their own and the local neighborhood transcriptome, representing cell state and microenvironment, respectively. BANKSY's spatial feature augmentation strategy improved performance on both tasks when tested on diverse RNA (imaging, sequencing) and protein (imaging) datasets. BANKSY revealed unexpected niche-dependent cell states in the mouse brain and outperformed competing methods on domain segmentation and cell typing benchmarks. BANKSY can also be used for quality control of spatial transcriptomics data and for spatially aware batch effect correction. Importantly, it is substantially faster and more scalable than existing methods, enabling the processing of millions of cell datasets. In summary, BANKSY provides an accurate, biologically motivated, scalable and versatile framework for analyzing spatially resolved omics data.

Cyanuric Acid-Functionalized Perovskite Nanocrystals toward Low Interface Impedance, High Environmental Stability, and Superior Electrochemiluminescence.

Perovskite nanocrystals (PNs) have received much attention as luminescence materials in the field of electrochemiluminescence (ECL). However, as one key factor for determining the optoelectronic properties of the surface state of PNs, the surface passivation layer of PNs has enormous difficulty in simultaneously meeting the requirements of high ECL efficiency, conductivity, and stability. Herein, an effective surface modification strategy with cyanuric acid (CA) is used to solve such issue. As confirmed, the CA molecules are chemically anchored onto the surface of PNs via the Lewis interaction between π electrons of the triazine ring and the empty orbit of Pb2+. Benefiting from the above interaction, the electrochemical impedance of PNs is decreased greatly without the loss of light-emitting efficiency. Moreover, the stability of PNs under O2 exposure is improved by almost sixfold. These improvements are confirmed to be beneficial for enhancing the ECL behaviors of PNs under electrochemical operation. Upon cathode ECL driving conditions in aqueous media, the ECL intensity and efficiency of PNs are increased to 200 and 170%, respectively. This work provides a new modification strategy to holistically improve the ECL performance of PNs, which is instructive to exploring robust perovskite nanomaterials for electrochemical applications.

The Preparation of Monomer Casting Polyamide 6/Thermotropic Liquid Crystalline Polymer Composite Materials with Satisfactory Miscibility.

It is highly expected to develop a simple and effective method to reinforce polyamide 6 (PA6) to enlarge its application potential. This is challenging because of frequently encountered multi-component phase separations. In this paper, we propose a novel method to solve this issue, essentially comprising two steps. Firstly, a kind of poly (amide-block-aramid) block copolymers, i.e., thermotropic liquid crystalline polymer (TLCP)-polyamide 6 (TLCP-PA6), that contains both rigid aromatic liquid crystal blocks, and flexible alkyl blocks were synthesized. It is unique in that TLCP is chemically linked with PA6, which is advantageous in excellent chemical and physical miscibility with the precursors of monomer casting polyamide 6 (MCPA6), i.e., ε-caprolactam. Secondly, such newly synthesized block copolymer TLCP-PA6 was dissolved in the melting ε-caprolactam, and followed by in situ polymerization to obtain composite polymer blends, i.e., MCPA6/TLCP-PA6. The thermodynamic, morphological, and crystalline properties of MCPA6/TLCP-PA6 can be easily manipulated by tailoring the loading ratios between TLCP-PA6 and ε-caprolactam. Especially, at the optimized condition, such MCPA6/TLCP-PA6 blends show an excellent miscibility. Systematic characterizations, including nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FT-IR), differential scanning calorimeter (DSC), and polarizing optical microscope (POM), were performed to confirm these statements. In view of these results, it is anticipated that the overall mechanical properties of such PA6-based polymer composites will be satisfactory, which should enable applications in the modern plastic industry and other emerging areas, such as wearable fabrics.

Tunable Dual-Color Emission Perovskites via Post-Synthetic Modification Strategy for Near-Unity Photoluminescence Quantum Yield.

Lead halide perovskites (LHPs) with excellent performance have become promising materials for optoelectrical devices. However, as for the dual-color emission LHPs (DELHPs), the low photoluminescence quantum yield (PLQY) hinders their applications. Herein, a simple low-cost room-temperature post-synthetic modification strategy is used to achieve a near-unity PLQY of DELHPs. It is proven that ZnBr2 plays an important role as an inorganic ligand in reducing surface defects to induce a 95.4% increase in the radiative decay rate and a 99.5% decrease in the nonradiative decay rate in the treated DELHPs compared with the pristine DELHPs. The performance of the blue emission from the surface lattice is greatly improved via the modification of ZnBr2. DELHPs with different ratios of blue and green emissions are obtained by changing the specific surface area and ZnBr2 concentration. The distribution and mechanism of Zn2+ are discussed using the research model based on these DELHPs. The first example of the single-layer dual-color perovskite electroluminescence device is realized from DELHPs. This work provides a new perspective for improving the performance of DELHPs, which will greatly accelerate the development of emission materials of LHPs.

Agrococcus sediminis sp. nov., an actinobacterium isolated from lake sediment.

A novel strain, designated NS18T, was isolated from sediment sampled at Taihu Lake, PR China. Cells of the isolate were spherical, aerobic, non-motile, Gram-stain-positive and non-endospore-forming. Phylogenetic analysis based on 16S rRNA gene sequences revealed that strain NS18T clustered in a clade of the genus Agrococcus. Its closest phylogenetic neighbour was Agrococcus lahaulensis DSM 17612T with 98.2 % 16S rRNA gene sequence similarity. The complete genome of NS18T was 2 736 037 bp and its genomic DNA G+C content was 72.8 mol%. The average nucleotide identity and digital DNA-DNA hybridization values between strain NS18T and A. lahaulensis DSM 17612T based on their whole genomes were 85.1 and 28.7 %, respectively. The major fatty acids were anteiso-C17 : 0 and anteiso-C15 : 0. The predominant menaquinones were MK11 and MK12. The polar lipids comprised diphosphatidylglycerol, phosphatidylglycerol and two unidentified lipids. The components of the peptidoglycan were Ala, Gly, Asp, Thr and DAB. The whole-cell sugars contained rhamnose, ribose, xylose and glucose. According to the results of phenotypic, chemotaxonomic and phylogenetic analyses, strain NS18T (=NBRC 113859T=MCCC 1K03759T) represents a novel species, for which the name Agrococcus sediminis sp. nov is proposed.

Dyadobacter flavalbus sp. nov., isolated from lake sediment.

A novel bacterial strain, designated NS28T, was isolated from interfacial sediment sampled at Taihu Lake, PR China. Cells were rod-shaped, Gram-negative, aerobic and non-motile on Reasoner's 2A medium. The results of phylogenetic analysis based on 16S rRNA gene sequences indicated that strain NS28T was most closely related to species from the genus Dyadobacter, with 98.4 and 96.0 % 16S rRNA gene sequence similarity to its closest phylogenetic neighbours Dyadobacter sediminis CGMCC 1.12895T and Dyadobacter luticola CCTCC AB 2017091T, respectively. MK-7 was the only cellular menaquinone. The major fatty acids were summed feature 3 (C16 : 1ω7c and/or C16 : 1ω6c), iso-C15 : 0 and C16 : 1ω5c. The major polar lipids were phosphatidylethanolamine, one phospholipid, one aminolipid, one lipid and two unidentified lipids. Genomic analysis of strain NS28T indicated that the total genome size was 6 477 094 bp with a G+C content of 44.8 mol%, 5380 protein-coding genes, 79 contigs and an N50 length of 299584 bp. On the basis of the genomic DNA sequence, the average nucleotide identity values were 90.5 and 74.1 % with D. sediminis CGMCC 1.12895T and D. luticola CCTCC AB 2017091T, respectively. Digital DNA-DNA hybridization results of strain NS28T with D. sediminis CGMCC 1.12895T and D. luticola CCTCC AB 2017091T were 40.9 and 18.6 %, respectively. Based on the phenotypic, chemotaxonomic, phylogenetic and genome sequence data presented here, it is proposed that strain NS28T represents a novel species of the genus Dyadobacter for which the name Dyadobacter flavalbus is proposed . The type strain is NS28T (=NBRC 113854T=MCCC 1K03764T).

Description of Ornithinibacillus gellani sp. nov., a halophilic bacterium isolated from lake sediment, and emended description of the genus Ornithinibacillus.

A Gram-stain-positive, strictly aerobic, motile and rod-shaped bacterium, designated strain LJ137T, was isolated from the sediment of Taihu Lake in China. A polyphasic approach was used to investigate its taxonomic position. Strain LJ137T grew optimally at pH 7.5, at 37 °C and with 2.5 % (w/v) NaCl. Phylogenetic analysis based on 16S rRNA gene sequences revealed that strain LJ137T was most closely related to the genera Ornithinibacillus and Oceanobacillus. The closest phylogenetic neighbours were Ornithinibacillus halophilus KCTC 13822T, Ornithinibacillus salinisoli LCB256T and Oceanobacillus limi KCTC 13823T, with 95.2, 96.5 and 95.6 % 16S rRNA gene sequence similarity, respectively. The peptidoglycan amino acid type was A4α (l-Lys-d-Asp). The major respiratory quinone was menaquinone-7 (MK-7). The polar lipids of strain LJ137T contained diphosphatidylglycerol, phosphatidylglycerol, three unidentified phospholipids, two aminophospholipids and one unidentified lipid. The G+C content of the genomic DNA was 40.4 mol%. The dominant cellular fatty acids were anteiso-C15 : 0, anteiso-C17 : 0 and iso-C15 : 0. Based on the phenotypic, chemotaxonomic, phylogenetic and genome sequence characteristics of this strain, a novel species, Ornithinibacillus gellani sp. nov., is proposed. The type strain is LJ137T (=CGMCC 1.13678T=NBRC 113552T). An emended description of the genus Ornithinibacillus is presented.

Ligand-Induced Tunable Dual-Color Emission Based on Lead Halide Perovskites for White Light-Emitting Diodes.

Cesium lead halide perovskites (CsPbX3, X = Cl, Br, and I) have emerged as an important class of color-tunable light-emitting materials in the past 4 years. However, single-CsPbX3 nanostructures with dual-color emission remain scarce. Here, we demonstrate dual-color emission from lead halide perovskite nanowires induced by the surface ligands, that is, oligomeric methoxypolyethylene glycol (MEOPEG). In addition to the characteristic emission from the host lattice, an unprecedented emission from the expanded band gap caused by MEOPEG is observed. The ratio of the two emission intensities can be easily adjusted by changing the concentration of the surface ligands. Moreover, the band gaps of CsPbX3-MEOPEG can be further fine-tuned by a simple postsynthetic anion exchange process. As a result, white light-emitting diodes (WLEDs) with high-quality CIE coordinates of (0.33, 0.29) and a high color rendering index value (84) are realized. These CsPbX3-MEOPEG materials, with tunable dual-color emission, may serve as ideal model systems for WLEDs, which will undoubtedly expand the applications of cesium lead halide perovskites.