普适的基于能量的分块局域激发态聚类算法

在普适的基于能量的分块(GEBF)方法的框架下,大体系的局域激发(LE)能可通过一系列活性子体系激发能的线性组合近似得到,从而有效降低了计算的时间标度.然而,在体系的局域激发具有多个激发态的情形下,如何有效识别所有活性子体系的激发特征并将其组合是一个挑战.提出了一种基于局域激发态聚类的算法.该方案基于空穴-电子分析和基于密度的聚类(DBSCAN)机器学习算法,可以自动地聚合不同子体系中最相似的激发态并组合得到相应的局域激发态能量或激发能.结合该算法改进的LE-GEBF方法在荧光分子衍生物、荧光染料-水团簇及绿色荧光蛋白模型体系的计算中均获得了令人满意的结果.该算法有望大大提升LE-GEBF方法在计算局域激发时的稳定性和准确性,并可以有效处理吸收光谱具有多重峰的大体系.     

Enhanced mechanical performance and biological evaluation of a PLGA coated β-TCP composite scaffold for load-bearing applications

Porous β-tricalcium phosphate (β-TCP) has been used for bone repair and replacement in clinics due to its excellent biocompatibility, osteoconductivity, and biodegradability. However, the application of β-TCP has been limited by its brittleness. Here, we demonstrated that an interconnected porous β-TCP scaffold infiltrated with a thin layer of poly(lactic-co-glycolic acid) (PLGA) polymer showed improved mechanical performance compared to an uncoated β-TCP scaffold while retaining its excellent interconnectivity and biocompatibility. The infiltration of PLGA significantly increased the compressive strength of β-TCP scaffolds from 2.90 to 4.19 MPa, bending strength from 1.46 to 2.41 MPa, and toughness from 0.17 to 1.44 MPa, while retaining an interconnected porous structure with a porosity of 80.65%. These remarkable improvements in the mechanical properties of PLGA-coated β-TCP scaffolds are due to the combination of the systematic coating of struts, interpenetrating structural characteristics, and crack bridging. The in vitro biological evaluation demonstrated that rat bone marrow stromal cells (rBMSCs) adhered well, proliferated, and expressed alkaline phosphatase (ALP) activity on both the PLGA-coated β-TCP and the β-TCP. These results suggest a new strategy for fabricating interconnected macroporous scaffolds with significantly enhanced mechanical strength for potential load-bearing bone tissue regeneration.     

微藻脂肪合成与代谢调控

随着能源与环境问题的日益严峻,利用微藻生产生物柴油已经成为研究者们关注的焦点。与传统油料作物相比,微藻具有生长速度快、含油量高、不占用耕地等优势,是极具潜力的生物燃料生产原料。虽然许多微藻在压力条件下会在细胞内积累脂肪,特别是中性脂肪三酰甘油(TAG),它是生产生物柴油的主要原料,但目前对于微藻脂肪的合成和代谢调控还了解的很少。为了更好地理解和操纵微藻脂肪代谢以增强脂肪积累,本文综述了微藻脂肪合成与代谢调控的研究进展,包括TAG生物合成途径,提高脂肪积累的生化调控和基因工程策略,阐述了营养控制对脂肪积累的影响,总结了增强脂肪酸合成途径、增强Kennedy途径、调控TAG旁路途经、抑制脂肪合成的竞争途径、抑制脂肪的分解代谢等5种基因工程策略,同时也对微藻脂肪代谢研究的发展进行了展望。     

SMSI effect on ceria supported Cu-Pd catalysts in the hydrogenation of 1,3-butadiene

Ceria-supported copper-palladium catalysts have been tested in the hydrogenation of 1,3-butadiene. The SMSI behavior of the bimetallic catalysts depended on the temperature of reduction. They were analyzed by H₂ chemisorption and XPS.     

Theoretical and experimental study of the biamperometry for irreversible redox couple in flow system

The biamperometry for the direct determination of irreversible redox analytes in flow system has been proposed based on coupling two independent and irreversible couples to form the biamperometric detection scheme. In this work, the method is studied both theoretically and experimentally. Equations describing the current–voltage characteristics and the current–concentration relationship are presented. The influence of the applied potential difference (ΔE) and the half-wave potential difference (ΔE_1/2) between two irreversible couples on the method are discussed. It shows that small ΔE_1/2 is favorable to construct the biamperometric detection system and to achieve high sensitivity and selectivity. Increasing ΔE leads to an increase in sensitivity. This is, however, accompanied by a decrease in selectivity and signal-to-noise ratio. To construct the biamperometric scheme for the irreversible systems with large ΔE_1/2, two approaches, adjusting acidity of supporting electroyte or adding new irreversible couple, are proposed by taking uric acid/platinum oxide and phenol/permanganate systems as examples. Uric acid and phenol are, respectively, detected in a flow injection system with a biamperometric detector.     

Inorganic—Organic Hybrid 18—Molybdodiphosphate Nanoparticles Bullk—modified Carbon Paste Electrode and Its Electrocatalysis

A kind of inorganic‐organic hybrid 18‐molybdodiphosphate nanoparticles ([(C₄H₉)₄N]₆P₂Mo₁₈Q₆₂·4H₂O) was firstly used as a bulk‐modifier to fabricate a three‐dimensional chemically modified carbon paste electrode (CPE) by direct mixing. The electrochemical behavior of the solid nanoparticles dispersed in the CPE in acidic aqueous solution was characterized by cyclic and square‐wave voltammetry. The hybrid 18‐molybdodiphosphate nanoparticles bulk‐modified CPE (MNP‐CPE) displayed a high electrocatalytic activity towards the reduction of nitrite, bromate and hydrogen peroxide. The remarkable advantages of the MNP‐CPE over the traditional polyoxometalates‐modified electrodes are their excellent reproducibility of surface‐renewal and high stability owing to the insolubility of the hybrid 18‐molybdodiphosphate nanoparticles.     

Determination of mangiferin, jateorrhizine, palmatine, berberine, cinnamic acid, and cinnamaldehyde in the traditional Chinese medicinal preparation Zi-Shen pill by high-performance liquid chromatography

High-performance liquid chromatography is employed to determine the contents of six marker components such as mangiferin, jateorrhizine, palmatine, berberine, cinnamic acid, and cinnamaldehyde in the traditional Chinese medicinal preparation Zi-Shen pill. The separation is performed on a C(18) column by stepwise gradient elution with water (0.2%, v/v, triethylamine adjusted to pH 4 with phosphoric acid)-methanol-acetonitrile (0.01 min, 98:0:2; 20 min, 80:5:15; 30 min, 65:13:22; and 55 min, 65:13:22) as the mobile phase at a flow rate of 0.9 mL/min, with UV detection at 280 nm. Six regression equations show good linear relationships between the peak area of each marker and concentration. The recoveries of the markers listed are 95.5%, 98.3%, 96.8%, 99.5%, 101.7%, and 102.1%, respectively. The repeatability and reproducibility (relative standard deviation) of the method are less than 2.5% and 3.3%, respectively.     

Determination of nitrite using sensors based on nickel phthalocyanine polymer modified electrodes

An amperometric nitrite sensor based on a polymeric nikel tetraaminothphalocyanine (p-NiTAPc) film coated glassy carbon (GC) electrode was developed. The mechanism of catalysis on the surface of the electrode was discussed. The sensor exhibited fast respond towards nitrite with a detection limit of 1×10⁻⁷ M and a linear concentration range of 5×10⁻⁷ to 8×10⁻³ M. The possible interference from several common ions was tested. The proposed method was successfully applied in the detection of nitrite in real samples.     

Supercritical fluid extraction of the fluoroquinolones norfloxacin and ofloxacin from orally treated-chicken breast muscles

Supercritical fluid extraction (SFE) of the fluoroquinolones norfloxacin and ofloxacin from chicken breast muscles was examined. A liquid chromatography with fluorescence detection was used for the determination of the fluoroquinolones. Extraction conditions of the SFE were optimized by determining the extraction parameters to achieve a sufficiently high recovery of each fluoroquinolone in fortified-muscle samples. Recovery values for the extraction of the fluoroquinolones using the SFE ranged from 70 to 87%. Chickens were treated orally with each fluoroquinolone and their muscles were extracted at set time intervals for time-course determination of the fluoroquinolones in chickens. The SFE combined with liquid chromatographic analysis showed that the concentrations of the fluoroquinolones decreased gradually with time in the chicken muscles after oral treatment, giving a concentration less than 5 ng/ml in 120 h. No further sample cleanup procedures were required after the SFE. These results suggest that SFE method is an extraction method for the determination of norfloxacin and ofloxacin in chicken muscle.     

Surface composition and property of film prepared with aqueous dispersion of polyurethaneurea-acrylate including fluorinated block copolymer

The aqueous dispersion of polyurethaneurea-acrylate (PUA) including small amount of fluorinated block copolymers containing carboxyl groups (PATF), which can be dissolved in water, was used to make films and the surface properties of these films were examined. The experimental data show that the modified PUA film exhibits a hydrophobic surface property, although the original surface of PUA film is hydrophilic. The surface composition of the modified PUA film was measured by ATR and XPS. The results indicate that there is a concentration gradient of the fluorine groups along the lines of thickness of the modified film and towards the outmost surface layer, resulting from the migration of fluorinated blocks to the air side surface of the modified PUA film during the film formation process. However, the PUA film can not be modified effectively by adding the sodium salt of PATF, since the urethane groups in the system are easy to occupy on the surface of the film.