A new nonlinear optical silicate carbonate K2Ca[Si2O5](CO3) with a hybrid structure of kalsilite and soda-like layered fragments

Single crystals of a new silicate carbonate, K₂Ca[Si₂O₅](CO₃), have been synthesized in a multi-components hydrothermal solution with a pH value close to neutral and a high concentration of a carbonate mineralizer. The new compound has an axial structure (s.g. P6₃22) with unit cell parameters a = 5.04789 (15), c = 17.8668 (6) Å. Pseudosymmetry of the structure corresponds to s.g. P6₃/mmc which is broken only by one oxygen position. The structure consists of two layered fragments: one of the type of the mineral kalsilite (KAlSiO₄) and the other of the high-temperature soda-like α-Na₂CO₃, Ca substituting for Na. The electro-neutral layer K₂[Si₂O₅] (denoted K) as well as the layer Ca(CO₃) (denoted S) may separately correspond to individual structures. In K₂Ca[Si₂O₅](CO₃) the S-K layers are connected together via Ca-O interactions between Ca atoms from the carbonate layer and apical O atoms from the silicate one, and also via K-O interlayer interactions. A hypothetical acentric structure, sp.gr. P-62c, is predicted on the basis of the order-disorder theory. It presents another symmetrical option for the arrangement of K-layers relative to S-layers. The K,Ca-silicate-carbonate powder produces a moderate SHG signal that is two times larger that of the α-quartz powder standard and close to other silicates with acentric structures and low electronic polarizability.     

Phase stability and temperature effect in ScX (X=S,Se and Te) compounds

Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li₂O₂-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method.     

HL-2M偏滤器结构动力学分析

 用有限元软件分析了动载荷作用下的偏滤器结构动力学响应。通过对动力学和静力学计算结果的对比，确定载荷的动态放大因子。计算结果表明，所设计的偏滤器结构在瞬态电磁力载荷作用下能满足设计准则的要求。     

Analysis in protein profile,antioxidant activity and structure-activity relationship based on ultrasound-assisted liquid-state fermentation of soybean meal with Bacillus subtilis

This study investigated effects of ultrasound on the contents of peptide and soluble protein, antioxidant activity, functionalities and structural characteristics of fermented soybean meal (FSBM) with Bacillus subtilis systematically. The results showed that there were significant effects of ultrasound treatments (frequency, treatment time and power density) on the contents of peptide and soluble protein (p < 0.05). Under the optimum ultrasound conditions (power density of 0.08 W/mL, frequency of 33 kHz and treatment time of 1 h) by single factor experiment, the contents of peptide and soluble protein increased by 31.27% and 18.79% compared to those of the control, respectively. Additionally, the in vitro antioxidant activity (•OH scavenging rate, Fe²⁺ chelating capacity and DPPH radical scavenging rate) and functional properties (emulsifying activity and emulsifying stability) of FSBM were found to be noticeably improved by ultrasound (p < 0.05). The fourier transform infrared (FTIR) spectroscopy revealed that ultrasound caused protein molecules to unfold with a decrease content of α-helix and β-turn and an increase in the proportion of β-sheet and random coil. Besides, atomic force microscope (AFM) results indicated that ultrasonication generally increased the surface roughness of protein and the protein sonicated with higher frequency (≥33 kHz) exhibited a greater height compared to lower frequency ultrasonication. Structure-activity relationship analysis illustrated that there was a good linear relationship between •OH scavenging rate and β-sheet/β-turn with Pearson’s correlation coefficient r of −0.86/0.90. Collectively, the selection of ultrasonic parameters is essential for the preparation of functional protein and bioactive peptide by enhancing fermentation of agroindustrial by-products.     

分子模拟实验课程建设的探索与实践

We put forward the idea of building a molecular simulation experiment course. After two-year teaching practice, we write the experiment textbook which not only covers the classic experimental projects, but also includes the frontier hot issues, and open exploration experiment. This article summarizes the teaching requirements, basic content, assessment methods, the initial achievements made so far and the prospects for the future.     

Synthesis,Characterization, Structural Description,Micellization Behavior,DNA Binding Study and Antioxidant Activity of 4, 5 and 6-Coordinated Copper(II) and Zinc(II) Complexes

Four mononuclear copper(II) and zinc(II) complexes were synthesized by the reaction of copper and zinc salts with 3,4-dichlorophenylactic acid, 2-bromophenylactic acid, biphenylacetic acid (O-donor ligand) and bipyridine (N-donor ligands) having the general formulae [(L)₂Cu(bp)(H₂O)] ( 1 ), [(BpA)₂Cu(bp)] ( 2 ), [(L)₂Zn(bp)(H₂O)] ( 3 ) and [(L*)₂Zn(bp)] ( 4 ) (L = 3,4-dichlorophenylacetate, L* = 2-bromophenylacetate bp = bipyridine, and BpA = biphenylacetate). Structures of all compounds were characterized through FT-IR spectroscopy and X-ray diffraction analysis. FT-IR spectra of all complexes confirmed the binding mode of Cu-O and Zn-O. XRD data revealed that complexes 1 – 3 exhibited distorted octahedral arrangement, whereas complex 4 has a distorted tetrahedral environment. Micellization behavior was examined with anionic surfactant (SDS) by conductance measurement as well as absorption spectral analysis. DNA binding study was assessed through viscosity measurement and UV/Vis spectrophotometry. DPPH free radical scavenging assay was measured by UV/Vis spectrophotometry. The results showed nice biological potential of all the complexes.     

Boosting Charge Transport in a 2D/3D Perovskite Heterostructure by Selecting an Ordered 2D Perovskite as the Passivator

We demonstrate that an ordered 2D perovskite can significantly boost the photoelectric performance of 2D/3D perovskite heterostructures. Using selective fluorination of phenyl-ethyl ammonium (PEA) lead iodide to passivate 3D FA_0.8Cs_0.2PbI₃, we find that the 2D/3D perovskite heterostructures passivated by a higher ordered 2D perovskite have lower Urbach energy, yielding a remarkable increase in photoluminescence (PL) intensity, PL lifetime, charge-carrier mobilities (ϕμ), and carrier diffusion length (L_D) for a certain 2D perovskite content. High performance with an ultralong PL lifetime of ≈1.3 μs, high ϕμ of ≈18.56 cm² V⁻¹ s⁻¹, and long L_D of ≈7.85 μm is achieved in the 2D/3D films when passivated by 16.67 % para-fluoro-PEA₂PbI₄. This carrier diffusion length is comparable to that of some perovskite single crystals (>5 μm). These findings provide key missing information on how the organic cations of 2D perovskites influence the performance of 2D/3D perovskite heterostructures.     

Self-assembly Mechanism and Chiral Transfer in CuO Superstructures

Chiral inorganic superstructures have received considerable interest due to the chiral communication between inorganic compounds and chiral organic additives. However, the demanding fabrication and complex multilevel structure seriously hinder the understanding of chiral transfer and self-assembly mechanisms. Herein, we use chiral CuO superstructures as a model system to study the formation process of hierarchical chiral structures. Based on a simple and mild synthesis route, the time-resolved morphology and the in situ chirality evolution could be easily followed. The morphology evolution of the chiral superstructure involves hierarchical assembly, including primary nanoparticles, intermediate bundles, and superstructure at different growth stages. Successive redshifts and enhancements of the CD signal support chiral transfer from the surface penicillamine to the inorganic superstructure. Full-field electro-dynamical simulations reproduced the structural chirality and allowed us to predict its modulation. This work opens the door to a large family of chiral inorganic materials where chiral molecule-guided self-assembly can be specifically designed to follow a bottom-up chiral transfer pathway.     

Clustering Six Electrons within “Dawson-Like” Polyoxometalate: An Open Route toward Its Post-functionalization

Super-reduction of polyoxometalates (POMs) in solution is of fundamental interest for designing innovative energy storage systems. In this article, we show that the “Dawson-like” POM can undergo a disproportionation process during its massive electron uptake, leading to species containing three metal-metal bonds as evidenced by X-ray diffraction, multi-nuclear magnetic resonance spectroscopy (¹H and ¹⁸³W NMR), extended X-ray absorption fine structure (EXAFS), UV/Vis, and voltammetry techniques. This result indicates that electron storing within metal-metal bonds is not a unique property of Keggin-type POM as postulated since the 70s. Besides, we demonstrate that the presence of an electron-rich triad in the “Dawson-like” POM allows its post-functionalization with additional tungstate ions, generating a chiral molecule that is also the largest W^IV-containing POMs known to date.