贵金属Au冷却过程中结构及能量变化的分子动力学计算机模拟

通过分子动力学方法,研究了不同冷速下贵金属Au在温度2000～300K的冷却过程中微观结构的变化特点。结果发现,冷却速度对Au的微观结构产生重要影响。采用偶关联函数和键对分析技术对原子局域团簇结构进行分析,并考察了冷却过程中原子势能随温度的变化,比较了Au的微观结构转变与能量变化的对应关系,从能量转化的角度对冷却过程中Au的结构变化进行了说明。     

铈锰氧化物对二氯甲烷催化氧化性能的研究

采用溶胶-凝胶法制备了系列Ce1-xMnxO2催化剂,运用BET,XRD,Raman,XPS和H2-TPR等方法对催化剂进行了表征。并考察了催化剂对CH2C l2催化氧化的性能。XRD结果表明,催化剂中Ce的加入可以有效抑制催化剂晶粒变大,且有部分Mn离子进入CeO2骨架中形成了固溶体;而XPS结果表明,催化剂中Mn物种以+3和+4价存在。H2-TPR结果表明,催化剂中Ce的加入降低了MnOx中晶格氧的还原温度。反应活性结果表明,Ce1-xMnxO2系列催化剂较纯CeO2,MnOx催化活性好,其本征活性顺序为Ce0.8Mn0.2O2Ce0.6Mn0.4O2Ce0.5Mn0.5O2Ce0.4Mn0.6O2Ce0.2Mn0.8O2CeO2MnOx。这可能是由于Ce的添加提高了催化剂中MnOx晶格氧的活泼程度,进而影响反应性能。     

Thermo- and pH-sensitive comb-type grafted poly(N,N-diethylacrylamide-co-acrylic acid) hydrogels with rapid response behaviors

Poly(N,N-diethylacrylamide) with a terminal hydroxyl end group (PDEA-OH) was synthesized by radical telomerization of N,N-diethylacrylamide (DEA) monomer using 2-hydroxyethanethiol as a chain transfer agent. Macromonomer of thermo-sensitive PDEA was synthesized by condensation reaction of PDEA-OH with acryloyl chloride. The macromonomer was characterized by FTIR and ¹H NMR, and the molecular weight was determined by GPC. Thermo- and pH-sensitive comb-type grafted poly(N,N-diethylacrylamide-co-acrylic acid) (PDEA-co-AA) hydrogels (GHs) were successfully prepared by grafting PDEA chains with freely mobile ends onto the backbone of a cross-linked (PDEA-co-AA) network. The results showed that the deswelling behavior of the hydrogels was dependent on the test temperature. At 45 °C (beneath the VPTT of the hydrogels), both the normal-type hydrogels (NHs) and comb-type grafted P(DEA-co-AA) hydrogels had lower deswelling rates. While at 60 °C (far beyond the VPTT of the hydrogels), the deswelling rates of the GHs were faster than that of the NHs. Furthermore, pulsatile stimuli-responsive studies indicated that the GHs had excellent thermo-reversibility and were superior to the NHs in the magnitude of their swelling ratios to temperature changes. However, the reversibility to pH changes was poor for both the NHs and the GHs.     

IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Background  

The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed.     

脂肪酶仿生固定化及性质

将仿生钛化过程用于脂肪酶固定化,研究了该过程中工艺条件对脂肪酶固定化的影响及固定化脂肪酶的性质.结果表明：0.5 mL浓度8 mg/mL精蛋白诱导剂、0.5 mL浓度6 mg/mL脂肪酶与1 mL,0.25 mol/L钛前驱体（Ti-BALDH）在pH 7.5,0.05 mol/L磷酸盐缓冲液为反应介质的条件下,脂肪酶...     

Application studies of activated carbon derived from rice husks produced by chemical-thermal process--a review

The production of functional activated carbon materials starting from cheap natural precursors using environmentally friendly processes is a highly attractive subject in material chemistry today. Recently, much attention has been focused on the use of plant biomass to produce functional carbonaceous materials, encompassing economic, environmental and social issues. Besides the classical route to produce activated carbons from fossil materials, rice husk shows clear advantages in that it can generate a variety of cheap and sustainable carbonaceous materials with attractive nanostructure and functional patterns for a wide range of applications. From a comprehensive literature review, it was found that porous carbon that derived from rice husks, in addition to having wide availability, has fast kinetics and appreciable adsorption capacities too. Porous carbon materials also play a significant role in new applications such as catalytic supports, battery electrodes, capacitors, and gas storage. In this review, an extensive list of rice husks literature has been compiled. Conclusions have been drawn from the literature reviewed, and suggestions for future research are proposed.     

纳米材料在生物学及医学领域的应用

任何化学物质如金属、半导体、核-壳杂化材料及有机高分子等均可形成纳米材料,由于纳米材料较小的粒径、较大的比表面积,使其具有优异的光学、电学、磁学及催化性能.利用物理、化学、生物学及医学等手段,可以对纳米材料的尺度、粒径分布、形貌、表面性质及带隙等进行调控,从而使其具有特殊的性质及应用.本文就纳米材料在生物学及医学领域包...     

高铁酸盐稳定性研究进展

高铁酸盐具有强氧化性和无毒性,是一种多用途化学试剂,可作为氧化剂、混凝剂、消毒剂和电池阴极材料使用.但高铁酸盐水溶液极易分解及固态高铁酸盐制备成本高,从而限制了它的实际应用.本文概述了高铁酸盐稳定性方面的研究进展,介绍了溶液浓度、pH、温度、高铁酸盐纯度和离子掺杂等因素对其稳定性的影响,以及改善高铁酸盐稳定性的各种研究...