An ab initio simulation of the UV/Visible spectra of substituted chalcones

The electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λ_max when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are reproduced by calculation qualitatively. The λ_max of substituted chalcone in phenyl ring A is less sensitive to substitution than that in ring B. The linear correlation of Hammett’s substituent constants (σ_P) with LUMO energies is better with respect to HOMO energies. The calculation reveals that the maximum absorption band mainly results from the π→π* transition from HOMO to LUMO. The analysis of the electron density plots of frontier molecular orbitals show that most transitions should be of valence excitation nature.      

All-fiber polarization locked vector soliton laser using carbon nanotubes

We report an all-fiber mode-locked erbium-doped fiber laser (EDFL) employing carbon nanotube (CNT) polymer composite film. By using only standard telecom grade components, without any complex polarization control elements in the laser cavity, we have demonstrated polarization locked vector solitons generation with duration of ~583 fs, average power of ~3 mW (pulse energy of 118 pJ) at the repetition rate of ~25.7 MHz.     

Crystal growth and morphology of hindered phenol AO-60

Crystal growth of a hindered phenol compound, tetrakis [methylene-3-(3-5-ditert-butyl-4-hydroxy phenyl) propionyloxy] methane (trade name AO-60), was successfully recorded by optical microscopy (OM) equipped with a hot stage. The morphology of AO-60 crystals, grown at 100 °C from amorphous state, appeared in the form of tetragonal-sloped step growth. Further study using scanning electron microscopy (SEM) and atomic force microscopy (AFM) experimentally demonstrated that AO-60 crystals had a hopper-like morphology, which had occurred rarely in the condition of organic compound crystals but predominantly rather to inorganic compound crystals in the reported literatures. The morphological features observed on the crystal surfaces suggested step growth and hopper growth mechanism. Besides, a raising around the edge of the AO-60 hopper crystal was also experimentally characterized for the first time.     

Synthesis and characterization of A1 doped δ-laminar crystal sodium silicate

An modified laminar crystal sodium silicate(A1-SKS-6) was synthesized by spray drying and high temperature crystallization using sodium silicate as silicon source,Al atom as inorganic source and hexadecyltrimethy ammonium bromide(CTMAB) as the structure template.The hydrothermal stability of product was at least 1 h.The synthesized material was characterized by XRD and SEM.The results indicated that shape and intensity of XRD diffraction peak at 2θtook changes,but raw materialδphase crystal form kept unc...     

Removability of singular sets of harmonic maps

It is proved that a harmonic map with small energy and the monotonicity property is smooth if its singular set is rectifiable and has a finite uniform density; moreover, the monotonicity property holds if the singular set has a lower dimension or its gradient has higher integrability. This work generalizes the results in [CL, DF, LG12], which were proved under the assumption that the singular sets are isolated points or smooth submanifolds.     

离心式压缩机扩压器叶片不稳定脉动力分析及其辐射噪声研究

根据薄机翼理论，本文推导出在周期性阵风作用下扩压器环形叶棚叶片上不稳定脉动力计算公式，并可分析离心压缩机几何及气动参数对不稳定力的影响，利用调制理论，建立了一个可用于预测离心压缩机叶轮尾迹与叶片扩压器相互作用而导致的辐射声功率，给出其谐波及宽噪声的计算公式，计算与试验结果吻合很好。     

Inverse colloidal crystal membranes for hydrophobic interaction membrane chromatography

A collaborative study on the robustness and portability of a capillary electrophoresis‐mass spectrometry method for peptide mapping was performed by an international team, consisting of 13 independent laboratories from academia and industry. All participants used the same batch of samples, reagents and coated capillaries to run their assays, whereas they utilized the capillary electrophoresis‐mass spectrometry equipment available in their laboratories. The equipment used varied in model, type and instrument manufacturer. Furthermore, different types of sheath‐flow capillary electrophoresis–mass spectrometry interfaces were used. Migration time, peak height and peak area of ten representative target peptides of trypsin‐digested bovine serum albumin were determined by every laboratory on two consecutive days. The data were critically evaluated to identify outliers and final values for means, repeatability (precision within a laboratory) and reproducibility (precision between laboratories) were established. For relative migration time the repeatability was between 0.05 and 0.18% RSD and the reproducibility between 0.14 and 1.3% RSD. For relative peak area repeatability and reproducibility values obtained were 3–12 and 9–29% RSD, respectively. These results demonstrate that capillary electrophoresis‐mass spectrometry is robust enough to allow a method transfer across multiple laboratories and should promote a more widespread use of peptide mapping and other capillary electrophoresis‐mass spectrometry applications in biopharmaceutical analysis and related fields.     

Comparison of hydrothermal,hydrotropic and organosolv pretreatment for improving the enzymatic digestibility of bamboo

Pretreatment is the crucial step to disrupt the recalcitrant structure of lignocellulosic biomass for improving the enzymatic hydrolysis efficiency. Typically, hydrothermal, organosolv and hydrotropic pretreatments are environmentally benign and effective methods. In this work, effects of hydrothermal, organosolv and hydrotropic pretreatments on improving enzymatic hydrolysis of bamboo were comprehensively compared. Hydrotropic pretreatment was more effective in removal lignin and xylose from bamboo fiber cell wall. However, the surface coverage by lignin and extractives were dramatically displaced during organosolv pretreatment as investigation by X-ray photoelectron spectroscopy. After pretreatments, the crystallinity of cellulose in pretreated substrates has a significant reduction, and pores were exposed on fiber surface. The residual content of acetyl and phenolic groups in hydrotropic pretreated substrates is lower than organosolv pretreated substrates. In order to deeply assess the delignification of pretreatments, the isolated lignins obtaining from pretreatments process were characterized by Fourier transform infrared spectroscopy also. It was revealed that hydrotropic lignin contained more phenolic hydroxyl group and syringyl units than organosolv lignin. Compared to hydrothermal and organosolv pretreatment, cellulase adsorption capacity of pretreated substrates was notably improved by hydrotropic pretreatment, which indicating the better enzyme accessibility of cellulose. Eventually, the maximum glucose yield was obtained from hydrotropic pretreated substrates.     

The Crystal Structure and Synthesis Mechanism of 3,6‐Bis(3,5‐dimethylpyrazol‐1‐yl)‐1,4‐dihydro‐1,2,4,5‐tetrazine (BDT): A Key Precursor of S‐tetrazine

The single crystal structure of 1,1′‐bis (3,5‐dimethyl‐pyrazole) methenehydrazine (BDM) was determined by X‐ray single crystal diffraction for the first time. The obtained experimental results indicated that BDM was the intermediate of 3,6‐bis(3,5‐dimethylpyrazol‐1‐yl)‐1,4‐dihydro‐1,2,4,5‐tetrazine (BDT), which was the key precursor of s‐tetrazine. By this evidence, the preparation mechanism of BDT was proved: At 318.15 K, triaminoguanidine and pentanedione reacted to achieve the intermediate (BDM) by molecular nucleophilic addition and intramolecular nucleophilic substitution; when heated to 363.15 K, BDT was then generated by two molecules of BDM with nucleophilic substitution reaction. Furthermore, the thermal decomposition properties and also the non‐isothermal kinetic parameters have been investigated in the present work.     

Large-scale and highly oriented liquid crystal phase in suspensions of polystyrene-block-poly(L-lactide) single crystals

A large number of lozenge-shaped and sandwiched polystyrene-block-poly(L-lactide) (PS-b-PLLA) single crystals were prepared by the self-seeding technique. The single crystals were nearly monodispersed in both thickness and diameter. They are well-dispersed because of the steric stabilization offered by tethered PS in p-xylene, which is a good solvent for PS. The suspensions were observed to separate into a transparent upper phase and a turbid lower phase. The lower phase showed uniform iridescent stripes extending over the whole tube between crossed polarizers. The birefringence demonstrates the liquid crystal order, and the uniform stripes reveal that the phase is a well-oriented single domain. The phase-transition concentration is rather low. Polarizing light microscopy (PLM) images show Schlieren texture and thread-like texture. Small-angle X-ray scattering (SAXS) results showed that the single crystals in the liquid crystal phase oriented horizontally with a vertical repeat distance of about 70 nm. Additionally, the possible structure of the liquid crystal phase is being discussed. The novel disclike colloidal particle might be useful for anisotropic photonic materials.