石墨与聚苯乙烯的纳米复合过程研究

石墨具有电导率高、化学稳定性好等优点 ,被广泛应用于聚合物 石墨复合导电材料[1～ 3] .石墨作为聚合物导电填料一般以粉末形态居多 .用粉末状石墨填料往往需要较高的填充量才能得到理想的导电性能 .石墨也可以制备成膨胀石墨 ,将它与聚合物复合 ,可以大幅度降低石墨的填充量 .如一般粉末状石墨填料与聚合物复合制备的导电材料其逾渗阀值为 1 5 %～ 2 0 % ,电导率达到 1 0 -4 ～1 0 -7Ｓ ｃｍ[4 ] ;而若采用膨胀石墨方法 ,逾渗阀值则低于 3% ,电导率可达到 1 0 -2 Ｓ ｃｍ以上[5～ 7] .Ｐａｎ等[7] 报道用膨胀石墨与聚合物复合得到纳米复合…     

稳定同位素方法研究正构烷烃与四氢萘二元体系的反应

以正构烷烃作为模型化合物的热反应、临氢反应、临氢催化反应中,添加供氢剂抑制正构烷烃所裂化;气相氢和供氢剂的供氢参与饱和烯烃,两者是性质不同的氢源,前者加速裂化,后者抑制裂化。供氢剂供氢行为依赖于反应体系自由基的多少和温度以及反应过程,反应体系较多的自由基和较高的反应温度有利于供氢行为。稳定同位素方法研究模型化合物的裂化反应表明,供氢剂的作用是通过脱氢湮灭自由基来抑制裂化反应,同时发现H12－四氢萘和D12－四氢萘的供氢（氘）率上存在着动力学同位素效应,在临氢及临氢催化体系中尤其是临氢催化体系中,动力学同位素效应变得不再明显。     

最小角回归算法(LAR)结合采样误差分布分析(SEPA)建立稳健的近红外光谱分析模型

结合采样误差分布分析(SEPA)框架和最小角回归(LAR)算法,提出了一种SEPA-LAR变量逐步筛选方法用于波长选择,并建立了稳健的近红外光谱分析模型。利用蒙特卡洛采样(MCS)获得多个数据集划分建立多个模型,对光谱各变量(波长)在所有模型的LAR系数进行统计分析,按其回归系数绝对值总和由大到小排序,选择排序靠前的波长建立偏最小二乘(PLS)模型,以未参与SEPA-LAR和建模的独立验证集对该模型进行评价。将玉米湿度、柴油密度以及奶酪脂肪的近红外光谱数据用于SEPA-LAR的性能检验,独立验证集的预测均方根误差(RMSEP)分别为0.001 44%(湿度指标)、0.001 58 g/mL(密度指标)以及1.13 g/100 g(脂肪含量指标)。结果表明,相较于竞争自适应重加权采样法(CARS),该方法具有更优异的稳定性;相较于移动窗口偏最小二乘(MWPLS)以及蒙特卡洛无信息变量消除(MCUVE)方法,该方法选择的变量更少,预测误差更低,预测性、可解释性和稳定性更优异。     

Sustainable cationic cellulose for highly efficient flocculation of Kaolin suspension

Cellulose - Green bio-flocculants from renewable biomass resources have received the widespread attention for wastewater treatment, which are promising alternatives to petroleum-based synthetic...     

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

Information on the electronic structure of a molecule and its chemical bonds is encoded in the molecular normal vibrational modes. However, normal vibrational modes result from a coupling of local vibrational modes, which means that only the latter can provide detailed insight into bonding and other structural features. In this work, it is proven that the adiabatic internal coordinate vibrational modes of Konkoli and Cremer [Int. J. Quantum Chem. 67, 29 (1998)] represent a unique set of local modes that is directly related to the normal vibrational modes. The missing link between these two sets of modes are the compliance constants of Decius, which turn out to be the reciprocals of the local mode force constants of Konkoli and Cremer. Using the compliance constants matrix, the local mode frequencies of any molecule can be converted into its normal mode frequencies with the help of an adiabatic connection scheme that defines the coupling of the local modes in terms of coupling frequencies and reveals how avoided crossings between the local modes lead to changes in the character of the normal modes.     

Analytic calculation of isotropic hyperfine structure constants using the normalized elimination of the small component formalism

Based on the normalized elimination of the small component relativistic formalism, a new approach to the calculation of hyperfine structure parameters of paramagnetic molecules is developed and implemented. The new method is tested in the calculation of the isotropic hyperfine structure constant for a series of open-shell molecules containing mercury. The results of calculations carried out in connection with ab initio methods of increasing complexity demonstrate the high accuracy of the formalism developed. In view of its computational simplicity, the new approach provides the basis for an efficient and accurate calculation of the HFS parameters of large molecules.     

V2O5-Ag2O/η-Al2O3催化剂上甲苯氧化制苯甲醛的研究

制备了一系列负载型V—Ag—Al—O催化剂并用于甲苯的气相选择氧化制苯甲醛反应，考察了催化剂组成对反应性能的影响．研究发现，V205负载量为12．5％、Ag2O负载量为7．5％并经773K活化的4号催化剂，在空速467．6h-1，温度663K时反应，得到了甲苯转化率49．58％、苯甲醛选择性29．22％的较好结果．用XRD、XPS、SEM等测试手段，对催化剂进行了结构表征．     

A direct quantitative analysis method for monitoring biogenic volatile organic compounds released from leaves of Pelargonium hortorum in situ

A direct quantitative method is presented that is based upon the use of multiple headspace solid phase microextraction (HS-SPME) to monitor biogenic volatile organic compounds (BVOCs) released from a living leaf of Pelargonium hortorum in situ. Seventeen BVOCs were detected by GC-MS after a single SPME extraction using a CAR/DVB/PDMS fibre. An internal standard was employed to determine the absolute amounts of seven terpenoid compounds released from a P. hortorum leaf. The quantitative analysis was performed over two days, with extraction preformed for 20 min every 3 h. The amount of volatiles extracted varied with the time of day, with two maxima recorded at 14:00 (day 1) and 17:00 (day 2), corresponding to 236 and 277 ng of the seven terpenoids recorded, respectively. These results indicate that multiple HS-SPME in combination with an internal standard is a simple, quick, and quantitative technique for analysising BVOC emissions from a live plant sample.     

生物质热化学转化制备生物燃料及化学品

生物质是环境友好的可再生能源.近年来相关研究不断升温,文献报道量激增.本文在现有文献综述及近期报道的基础上,从利用热化学方法由生物质获得燃料油及化学品的角度对各方案进行了归纳、适当补充及简要述评,重点介绍了生物油催化裂解精制、水相重整制备烷烃、超临界水/水热制备化学品3个领域.