人工神经网络方法预测气相色谱保留值

本文运用一典型的人工神经网络模型－“反向传播“模型的改进形式，研究了诱导效应指数Ｉ，摩尔折射度Ｒｏ，疏水亲脂参数ＩｇＰ，以及分子联通性指数与气象色谱保留行为的关系，实现了对色谱保留植的预测。神经网络预测模型的最大相对误差不超过８．７％。结果表明，该方法性能良好，可望成为色谱保留值预测的有效手段。     

PAA/PVA SIPN高吸水性树脂的制备及性能研究

采用水溶液法合成了聚丙烯酸-聚乙烯醇(PAA-PVA)半互传网络型高吸水性树脂,其工艺条件的优化结果为:丙烯酸(AA)与PVA质量比为10∶0.5,AA中和度为80%,加入AA单体质量0.14%的引发剂和0.025%的交联剂,产物吸水率为530g/g,吸盐水率达63g/g。并采用红外光谱法表征了半互穿网络结构的形成。     

{Cu[H_2NC(CH_2OH)_3]_2}{Pic}_2·H_2O的合成与晶体结构

三羟甲基氨基甲烷与苦味酸(Pic)铜在乙醇水混合液中反应,制得少见的不对称氢键连接的超分子化合物{Cu[H2NC(CH2OH)3]2}{Pic}2?H2O。晶体属三斜晶系,空间群为P ,晶胞参数为a = 6.894(1),b = 8.219(1),c = 13.543(3) ? ?= 79.290(1),?= 8 3.36(2), ?= 84.590(1)埃轿狢20H30CuN8O22,V = 746.9(2) 3,Z = 1,Dc = 1.774 g/cm3,F(000) = 411,?= 0.844 mm-1,R = 0.0334,Rw = 0.0863。在配合物的结构单元中, Cu2+位于对称中心,分别与2个四齿配体(三羟甲基氨基甲烷)中的2个OH,1个NH2,三齿配位,呈笼状螯合。而另一个OH,因配体和中心离子构型的限制,不参与配位。     

人工神经网络及其在分析化学中的应用

人工神经网络是一种新兴的计算方法，有着广阔的发展前途，目前在分析化学领域已经有了多方面的应用。本文简要介绍了人工神经网络的原理及其在分析化学中的应用。     

新颖的二维超分子化合物[CoⅢ(aea)(2,2''''-bipy)]Cl·H2O的水热合成及结构表征

0IntroductionInrecentyearsgreatattentionhasbeenpaidtosupramolecularchemistryandawidevarietyofnet鄄workshavealreadybeenconstructedbasedupontheprincipleofcrystalengineering[1~3].Usually,variousmultifunctionalorganicligands,bothrigidandflexiblemulticarboxyli…     

CoOx改性TiO2光催化剂的制备、优化及其光催化分解水析氢性能研究

利用热分解法制备了不同掺杂量的CoO_x-TiO₂系列光催化剂, 并优化了制备方法。在用XRD、TEM和XPS等技术对催化剂表征的基础上，探讨了乙醇作为电子给体时CoO_x改性对P25-TiO₂光催化分解水析氢性能的影响。本文还利用连续瞬态电流-时间响应和循环伏安法等电化学方法，考察了CoO_x-TiO₂改性系列光催化剂光照条件下电流响应强度、起始光电响应特性差别及光催化析氢电位变化等光电化学性能。光催化性能实验结果表明，适当掺杂CoO_x(110～400 ℃焙烧时最佳掺杂量约为0.4wt% Co，500 ℃焙烧时最佳掺杂量约为0.6～0.8wt% Co)能够显著地提高TiO₂析氢光催化性能，产氢速率提高2个数量级。另外在适当温度下的热处理，能够改善催化剂光催化性能(最佳处理温度为300～400 ℃)。光电化学性能评价结果表明，适当掺杂CoO_x和适当温度下焙烧能在催化剂表面形成较多的析氢活性物种——含钴复合物，能有效增强催化剂光电流响应强度，并使得析氢光还原电位向有利于析氢方向位移。高含量掺杂CoO_x会在催化剂表面形成某种碳化物物种，大量含钴复合物活性中心的出现会降低光吸收效率，增加TiO₂表面光生电子-空穴复合率而使催化剂失去析氢光催化性能。     

Fe-Ni-B-O纳米合金的合成及其催化制氢性能的研究

Preparation and catalytic performance of Fe-Ni-B-O nano-alloy having crystal-palpus structure has been studied. Black powder was synthesized by reducing mixture solution of Fe²⁺, Ni²⁺ with KBH₄ as reducing agent and polyethylene glycol as dispersant. Fe-Ni-B-O nano-alloy of crystal-palpus structure was obtained after hydrogen reduction of black powder. TEM shows that crystal-palpus length is 200～400 nm, diameter is 2～4 nm. The analytic results indicate that the total content of Fe and Ni is 86.6%, B is 5.08%. The alloy exhibits excellent catalytic performance. Hydrogen generation rate can approach 100% especially when pH is 8.     

Networks and chain coverings in partial orders and their products

For an arbitrary poset P, subposets {P _i : 1ik} form a transitive basis of P if P is the transitive closure of their union. Let u be the minimum size of a covering of P by chains within posets of the basis, s the maximum size of a family of elements with no pair comparable in any basis poset, and a the maximum size of an antichain in P. Define a dense covering to be a collection D of chains within basis posets such that each element belongs to a chain in D within each basis poset and is the top of at least k-1 chains and the bottom of at least k-1 chains in D. Dense coverings generalize ordinary chain coverings of poset. Let d=min {|D|–(k–1)|P|}. For an arbitrary poset and transitive basis, a convenient network model for dense coverings yields the following: Theorem 1: da, with equality iff P has a minimum chain decomposition in which every pair of consecutive elements on each chain are comparable in some basis poset. Theorem 2: usda. Theorem 3: s=d iff s=a. The most interesting special case is where the transitive basis expresses P as the product of two posets, in which case u and s measure the minimum and maximum sizes of unichain coverings and semiantichains.     

Phenomenological and neural-network modeling of cephalosporin C production bioprocess

Cephalosporin C production process withCephalosporium acremonium ATCC 48272 in synthetic medium was investigated and the experimental results allowed the development of a mathematical model describing the process behavior. The model was able to explain fairly well the diauxic phenomenon, higher growth rate during the glucose-consumption phase, and the production occurring only in the sucrose-consumption phase. Moreover, the process was simulated utilizing the neural-networks technique. Two feed-forward neural-networks with one hidden layer were employed. Both models, phenomenological and neural-networks based, satisfactorily describe the bioprocess. The difficulties in determining kinetic parameters are avoided when neural networks are utilized.     

Synthesis,structure, and magnetic properties of the cobalt(<Emphasis Type="SmallCaps">II</Emphasis>) 1,3,5-benzenetricarboxylate layered coordination polymer

The reaction of Co(NO₃)₂·6H₂O with 1,3,5-benzenetricarboxylic acid (H₃btc, trimesic acid) in DMF at 100 °C afforded the coordination polymer [Co₃(dmf)₆(btc)(Hbtc)(H₂btc)]··9H₂O (1) (dmf is N,N′-dimethylformamide, DMF). According to the X-ray diffraction study, the metal-organic coordination polymer is composed of planar honeycomb (6,3) networks, in which the organic benzenetricarboxylate anions and the inorganic Co²⁺ cations play a role of three-connected nodes. Disordered water molecules are intercalated between the layers. A study of the magnetic properties showed the presence of a weak antiferromagnetic coupling between the Co²⁺ ions (S = 3/2). Dedicated to Academician G. A. Abakumov on the occasion of his 70th birthday. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1719–1723, September, 2007.