GridMol2.0: Implementation and application of linear-scale quantum mechanics methods and molecular visualization

GridMol is a “one-stop” platform for molecular structure building, scientific computing, and molecular visualization aided by a high-performance computing environment. GridMol version 2.0 introduces two unique features: the first is fragment-based linear-scaling quantum chemistry methods, such as molecular fractionation with conjugate caps and fragment molecular orbital methods; the second is that GridMol enables users to visualize molecular geometries along a geometry optimization and an intrinsic reaction coordinate calculation. Compared with version 1.0, fragment-based linear-scaling quantum chemistry methods implemented in GridMol version 2.0 can be used as a useful tool for performing quantum calculations for large molecular systems to explore the mechanisms involved in protein-ligand or targeted drug interactions.     

Tough Photoluminescent Hydrogels Doped with Lanthanide

Photoluminescent hydrogels have emerged as novel soft materials with potential applications in many fields. Although many photoluminescent hydrogels have been fabricated, their scope of usage has been severely limited by their poor mechanical performance. Here, a facile strategy is reported for preparing lanthanide (Ln)‐alginate/polyacrylamide (PAAm) hydrogels with both high toughness and photoluminescence, which has been achieved by doping Ln³⁺ ions (Ln = Eu, Tb, Eu/Tb) into alginate/PAAm hydrogel networks, where Ln³⁺ ions serve as both photoluminescent emitters and physical cross‐linkers. The resulting hydrogels exhibit versatile advantages including excellent mechanical properties (∼MPa strength, ≈20 tensile strains, ≈10⁴ kJ m⁻³ energy dissipation), good photoluminescent performance, tunable emission color, excellent processability, and cytocompatibility. The developed tough photoluminescent hydrogels hold great promises for expanding the usage scope of hydrogels.

     

Determination of ultra-trace amounts of nickel in environmental samples by atomic absorption spectrometry with in-situ trapping of volatile species in an iridium–palladium coated graphite furnace

A sensitive and accurate method is described for the determination of ultra-trace nickel in environmental samples with in-situ trapping of volatile species in iridium-palladium coated graphite furnace atomic absorption spectrometry. The effects of the conditions for the generation and collection of volatile nickel species, such as medium acidity, potassium borohydride concentration, enhancement reagent concentration, reaction temperature, as well as graphite tube coating, carrier gas flow rate and trapping time were investigated. Phenanthroline was selected as the enhancement reagent due to its good enhancing effect, and iridium–palladium coating was used for the in-situ trapping of volatile nickel species at 300°C. Under the optimal conditions, the calibration curve was linear from 0.21 up to 30.0 ng mL^?1 with correlation coefficient of 0.9991, the detection limit (S/N = 3) was 0.21 ng mL^?1 for 4 mL sample volumes and the relative standard deviation for 11 determinations of Ni at 10 ng mL^?1 was 3.5%. The results found by the proposed methods are accordant with the certified values of water, soil and tea certified reference materials. The proposed methods have been applied for the determination of ultra-trace Ni in tap, river and wastewater, as well as rice and soil samples, with recoveries ranging from 97.3 to 100.5%.     

Effects of preparation conditions of Au/FeOx/Al203 catalysts prepared by a modified two-step method on the stability for CO oxidation

Composite oxide FeO x /Al 2 O 3 -supported gold catalysts were prepared by a modified two-step method. The effects of preparation conditions on the initial catalytic activity and long-time stability were studied for CO oxidation. XRD, XPS and in situ FTIR were employed to investigate the state of FeO x and the species on the catalyst surface. The results showed that Au/FeO x /Al 2 O 3 catalysts prepared by this method exhibited high activity and high stability in a wide pH value range. Calcination pretreatment was proved to be beneficial to improving the activity and stability. The beneficial effects of FeO x acting as a structural promoter could be ascribed to the ability to supply active oxygen species. As the precursor of FeO x , Fe(NO 3 ) 3 is superior to FeCl 3 for obtaining higher stability.     

A ratiometric fluorescent aptamer homogeneous biosensor based on hairpin structure aptamer for AFB1 detection

On the basis of aptamer (Apt) with hairpin structure and fluorescence resonance energy transfer (FRET), a ratio fluorescent aptamer homogeneous sensor was prepared for the determination of Aflatoxin B₁ (AFB1). Initially, the Apt labeled simultaneously with Cy5, BHQ2, and cDNA labeled with Cy3 were formed a double-stranded DNA through complementary base pairing. The fluorescence signal of Cy3 and Cy5 were restored and quenched respectively. Thus, the ratio change of F_Cy3 to F_Cy5 was used to realized the detection of AFB1 with wider detection range and lower limit of detection (LOD). The response of the optimized protocol for AFB1 detection was wider linear range from 0.05 ng/mL to 100 ng/mL and the LOD was 12.6 pg/mL. The sensor designed in this strategy has the advantages of simple preparation and fast signal response. It has been used for the detection of AFB1 in labeled corn and wine, and has good potential for application in real samples.

     

海洛因对别洛索夫-扎鲍京斯基振荡化学反应的影响及其分析应用

研究了海洛因对Belousov Zhabotinsky(B Z)振荡反应的影响 ,结果表明 :海洛因的加入明显地改变了振荡体系的周期和振幅 ,即对振荡体系产生扰动 ,扰动的浓度范围为 1.8× 10 -8～ 2 .1× 10 -3 mol/L ,且海洛因的浓度分别在 3.8× 10 -6～ 2 .8× 10 -5mol/L和 0 .9× 10 -6～ 2 .9× 10 -5mol/L范围内与振荡周期改变值ΔT和振幅改变值ΔA均呈现良好的线性关系 ,相关系数分别为 0 .9931和 0 .974 6。据此 ,建立了测定海洛因的新方法。     

Miniaturized probe based on a microelectromechanical system mirror for multiphoton microscopy

A factor that limits the use of multiphoton microscopy (MPM) in clinical and preclinical studies is the lack of a compact and flexible probe. We report on a miniaturized MPM probe employing a microelectromechanical system (MEMS) scanning mirror and a double-clad photonic crystal fiber (DCPCF). The use of a MEMS mirror and a DCPCF provides many advantages, such as size reduction, rapid and precise scanning, efficient delivery of short pulses, and high collection efficiency of fluorescent signals. The completed probe was 1 cm in outer diameter and 14 cm in length. The developed probe was integrated into an MPM system and used to image fluorescent beads, paper, and biological specimens.     

随机杆系结构几何非线性分析的递推求解方法

建立了随机静力作用下考虑几何非线性的随机杆系结构的随机非线性平衡方程. 将和 位移耦合的随机割线弹性模量以及随机响应量表示为非正交多项式展开式,运用传统的摄动方法获 得了关于非正交多项式展式的待定系数的确定性的递推方程. 在求解了待定系数后,利用非 正交多项式展开式和正交多项式展开式的关系矩阵,可以很方便地得到未知响应量的二阶统计矩. 两杆结构和平面桁架拱的算例结果表明,当随机量涨落较大时,递推随机有限元方法比基于 二阶泰勒展开的摄动随机有限元方法更逼近蒙特卡洛模拟结果,显示了该方法对几何非线性 随机问题求解的有效性.     

Micronization of the officinal component emodin via the SEDS process through prefilming atomization

The micronization of emodin in a mixed solution of dichloromethane and methanol by the Solution Enhanced Dispersion by Supercritical Fluids through Prefilming Atomization (SEDS‐PA) process has been successfully performed. Morphologies and particle sizes (PSs) of the emodin microparticles were analyzed by scanning electron microscopy. The results of micronization show that the acicular or rod‐like emodin crystals with PSs of about 3‐10 µm wide and 100‐300 µm long have successfully been micronized to needle‐like, rod‐like, twisted fiber‐like and coalesced net‐like microparticles with PSs of about 0.1‐1.0μm wide and 2‐40μm long by the SEDS‐PA process. The effect of technological conditions on micronization has been studied. With the increase of initial solution concentration and temperature, the PSs of emodin microparticles increase. With the increase of solution flow rate and pressure, the PSs of emodin microparticles decrease. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Demonstration and operation of quantum harmonic oscillators in an AlGaAs-GaAs heterostructure

Frontiers of Physics - Nonreciprocal microwave devices, in which the transmission of waves is non-symmetric between two ports, are indispensable for the manipulation of information processing and...