Dynamic Interactions of Nonwovens with Liquids: Experimental, Theoretical and Numerical Investigations

Here, several different scenarios related to the dynamic interaction between liquid and fibrous nonwovens are investigated. First, a physically sound theoretical model of the interaction of viscoelastic fibers with filtration flow of water and the fiber-fiber interactions in the hydroentanglement process is developed in which the number of entanglements between fibers as well as several other characterizations of the process are predicted. Importantly, an optimization targeting smoother surface with reduced jet streaks by using staggered two-row water jet is studied. Second, inspired by the morphology of complex knotted fibers in hydroentanglement, the mutual sliding motion of wrapped filaments, with the dynamic interaction between fibers is investigated. The equations of motions derived for fibers sliding over each other subjected to the Amonton–Coulomb type friction are derived and solved numerically in the framework of the Lagrangian approach, predicting non-trivial fiber evolution. Third, the superhydrophobic electrospun PTFE-SiO2 fibrous membranes with extreme microscopic roughness is fabricated and the dynamic wettability is explored in drop impact experiments mimicking the falling rain, and severe hydrodynamic focusing is demonstrated experimentally and theoretically. The result can be used as the amelioration for the design of fabrication of the waterproof and breathable fibrous membranes (WBFMs) which require the appropriate thickness in a dynamic working condition

Data for nematode diversity estimation in a paddy–upland rotation system

Community composition of soil nematodes under five fertilization treatments in a paddy rice-upland wheat rotation system. CK: unfertilized control; CF: chemical fertilizer; MCF: pig manure plus chemical fertilizer; SCF: straw plus chemical fertilizer; MSCF: pig manure plus straw plus chemical fertilizer.</p

Construction of Hierarchical Porous Polycyanurate Networks with Cobaltoporphyrin for CO₂ Adsorption and Efficient Conversion to Cyclic Di- and Tri-Carbonates

A new porphyrin-based cyanate monomer 5,10,15,20-tetrakis­(4-cyanatophenyl)-porphyrin (TCP) was synthesized, from which a porous polycyanurate network PCN–TCP was constructed by means of one-step thermal cyclotrimerization reaction. The substantial porphyrins in the PCN–TCP network enable the coordination with cobalt (Co) ions to create a cobaltoporphyrin-supported porous catalyst (Co@PCN-TCP) with a BET surface area of 689 m2 g–1 and ultramicropores (0.55 nm), micropores (1.15 nm), and mesopores (2.11–5.23 nm). At 273 K and 1.0 bar, Co@PCN-TCP uptakes 13.0 wt % CO2 with a high CO2/N2 selectivity (IAST, 79.1). Using Co@PCN-TCP as a heterogeneous catalyst, high conversions for cycloaddition reactions between CO2 and various epoxides are achieved. Particularly, silicon- and sulfite-containing cycloaliphatic di- and tri-epoxides with a large molecular volume and steric hindrance also readily react with CO2 to obtain the corresponding cyclic di- and tri-carbonates with satisfactory conversions of 91.6–92.1 and 89.4%, respectively. The resultant novel cyclic di- and tri-carbonates are potential raw materials for producing isocyanate-free polyurethanes. In addition, the reaction conversions are almost unchanged after repeatedly using Co@PCN-TCP, exhibiting excellent recovery and reusability

ProSTAGE: Predicting Effects of Mutations on Protein Stability by Using Protein Embeddings and Graph Convolutional Networks

Protein thermodynamic stability is essential to clarify the relationships among structure, function, and interaction. Therefore, developing a faster and more accurate method to predict the impact of the mutations on protein stability is helpful for protein design and understanding the phenotypic variation. Recent studies have shown that protein embedding will be particularly powerful at modeling sequence information with context dependence, such as subcellular localization, variant effect, and secondary structure prediction. Herein, we introduce a novel method, ProSTAGE, which is a deep learning method that fuses structure and sequence embedding to predict protein stability changes upon single point mutations. Our model combines graph-based techniques and language models to predict stability changes. Moreover, ProSTAGE is trained on a larger data set, which is almost twice as large as the most used S2648 data set. It consistently outperforms all existing state-of-the-art methods on mutation-affected problems as benchmarked on several independent data sets. The protein embedding as the prediction input achieves better results than the previous results, which shows the potential of protein language models in predicting the effect of mutations on proteins. ProSTAGE is implemented as a user-friendly web server

Luminescent Molecular Ag−S Nanocluster [Ag₆₂S₁₃(SBu^<i>t</i>)₃₂](BF₄)₄

The first observation of luminescence from a structurally well-defined Ag2S molecular nanocluster is reported. Reaction of AgSBut/AgBF4 with N2H4 in methanol affords the tetracationic cluster [Ag62S13(SBut)32](BF4)4, which has a core−shell configuration. The 14 silver(I) centers of the [Ag14S13] core are in a face-centered cubic arrangement with each edge bridged by a S2− ligand; the core is further connected to the [Ag48(SBut)32] shell via both Ag−S bonds and Ag···Ag interactions. This novel cluster displays intense red emission in both the solid state and solution at room temperature

MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites

Since metalloenzymes are a large collection of metal ion(s) dependent enzymes, comparison analyses of metalloenzyme active sites are critical for metalloenzyme de novo design, function investigation, and inhibitor development. Here, we report a method named MeCOM for comparing metalloenzyme active sites. It is characterized by metal ion(s) centric active site recognition and three-dimensional superimposition using α-carbon or pharmacophore features. The test results revealed that for the given metalloenzymes, MeCOM could effectively recognize the active sites, extract active site features, and superimpose the active sites; it also could correctly identify similar active sites, differentiate dissimilar active sites, and evaluate the similarity degree. Moreover, MeCOM showed potential to establish new associations between structurally distinct metalloenzymes by active site comparison. MeCOM is freely available at https://mecom.ddtmlab.org

Mutual Sliding Motion of Wrapped Filaments for Biomedical and Engineering Applications

Here we aim at understanding and modeling of macroscopic interactions and sliding motion of curved filaments during muscles’ isometric action in which tension is developed without overall contraction. A generic dynamic model of a curved elastic filament undergoing sliding, twisting, and unraveling around a cylindrical filament affected by the interfilament friction force is developed in full detail. In particular, the dynamic equations describing the general sliding motion of a curved filament wrapped around a cylindrical filament and pulled by a constant force applied to a free end are derived and solved numerically; the other end of the curved filament is considered to be fixed at the cylindrical one. The model predicts propagation of an elastic wave over the wrapped filament determined by the filament stiffness and the interfilament friction. The wrapped filament deformation and its ultimate arrest are predicted, and the final configurations of such filaments are revealed. Accordingly, the wrapped filament strain is predicted as a function of time for different values of the friction coefficient. The potential applications and possible biomechanical links of the proposed generic model are also discussed

Luminescent Molecular Ag−S Nanocluster [Ag₆₂S₁₃(SBu^<i>t</i>)₃₂](BF₄)₄

The first observation of luminescence from a structurally well-defined Ag2S molecular nanocluster is reported. Reaction of AgSBut/AgBF4 with N2H4 in methanol affords the tetracationic cluster [Ag62S13(SBut)32](BF4)4, which has a core−shell configuration. The 14 silver(I) centers of the [Ag14S13] core are in a face-centered cubic arrangement with each edge bridged by a S2− ligand; the core is further connected to the [Ag48(SBut)32] shell via both Ag−S bonds and Ag···Ag interactions. This novel cluster displays intense red emission in both the solid state and solution at room temperature

Mutual Sliding Motion of Wrapped Filaments for Biomedical and Engineering Applications

Here we aim at understanding and modeling of macroscopic interactions and sliding motion of curved filaments during muscles’ isometric action in which tension is developed without overall contraction. A generic dynamic model of a curved elastic filament undergoing sliding, twisting, and unraveling around a cylindrical filament affected by the interfilament friction force is developed in full detail. In particular, the dynamic equations describing the general sliding motion of a curved filament wrapped around a cylindrical filament and pulled by a constant force applied to a free end are derived and solved numerically; the other end of the curved filament is considered to be fixed at the cylindrical one. The model predicts propagation of an elastic wave over the wrapped filament determined by the filament stiffness and the interfilament friction. The wrapped filament deformation and its ultimate arrest are predicted, and the final configurations of such filaments are revealed. Accordingly, the wrapped filament strain is predicted as a function of time for different values of the friction coefficient. The potential applications and possible biomechanical links of the proposed generic model are also discussed