多孔陶粒结晶床除磷试验研究

实验以多孔陶粒为载体，在一定条件下，利用非均相及二次成核作用在陶粒表面沉积一层羟基磷酸钙晶体，从而培养出初级晶种．实验将粒径为1．25mm多孔陶粒与石英砂相对比，结果表明采用多孔陶粒作载体形成结晶体效果较好．用该晶种的连续流固定床除磷，获得令人满意的效果．当原水含磷质量浓度在2～5mg/L范围内时，空床线速不大于2．5m/h，水力停留时间不小千12min时, 脱磷固定床除磷率较高且稳定，磷去除率可达90％以上．     

Archaeal acylamino acid releasing enzyme/lipase:Crystallization and preliminary crystallographic analysis in a new crystal form

A primitive orthorhombic crystal form of acylamino acid releasing enzyme‘lipase(APE1547)from hyperthermophilic archaeon Aeropyrum pernix strain K1 has been obtained at 291K.The diffraction pattern of the crystal extends to 0.27nm resolution at 100K using Cu Kαradiation.The crystal belongs to the space group P212121 with unit cell dimensions of b=6.399,b=10.439and c=16.953nm.The presence of two molecules per asymmetric unit gives a crystal volume per protein mass(Vm)of 0.0022nm^3 Da^-1 and a solvent content of 43% by volume.A full set of X-ray diffraction data were collected to 0.3nm from the native crystal.     

新型Cu(II)双核配合物的合成、结构表征和量化计算

以二(2-苯并咪唑亚甲基)胺(N3)为配体,合成了一种新型Cu(II)双核配合物作为超氧化物歧化酶(SOD)的模型化合物.采用元素分析、UV和IR光谱进行了表征,应用X射线衍射方法测定了晶体结构,并利用G98W程序在HF/LANL2DZ基组水平上对该双核配合物进行了量子化学计算.晶体结构分析表明,Cu(II)双核配合物的化学式量分子(C42H40N12O17Cl4Cu2)是以4,4′-联吡啶为桥的Cu(II)双核配合物单元,Cu(II)与配位原子形成变形八面体构型,轴向配位氧原子来源于高氯酸根.量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符.     

铂(II)与胺类配合物的合成、晶体结构和抗肿瘤活性研究

研究铂(II)与三种胺类配合物的合成、晶体结构和体外抗肿瘤活性,化合物1的X-射线单晶结构分析表明:这是一个很少见的具有四方锥几何构型的铂(II)配合物,顺式平面四方形配位的铂的轴向上有第5个配位原子。其抗肿瘤活性实验显示3个配合物对几种研究的癌细胞都有较强的抑制作用。     

Structural and Chemical Diversity of TI-Based Cuprate Superconductors

The first TI一based euprate supereonduetor,TI一Ba-Cu一(),was diseovered by 2.2.Sheng and A.M.Hermann仁1〕. TI beeomes supereondueting at 2.38 K.NumerousTI eompounds and alloys are supereondueting.TIMo6Ses has the highest transition temperature of1 2.2 K among all non一euprate Tl eontaining alloyand eompound supereonduetors.Before thediseovery of the euprate supereonduetors,some TIeontaining oxide supereonduetors were found,among whieh TI。.3W()3 has the highest transitiontemPerature,2.14 K. Sinee the diseovery of TI euPratesuPereonduetors,two distinet families have beenidentified.Soon after the diseovery of TI一Ba一Cu-(),supereonduetivity was eonfirmed in TI一Ba一Ca-Cu一()samples.The ehemieal eompositions anderystal struetures of those eompounds were workedout as T12BaZCu()6,T12BaZCaCuZ()。,andT12BaZCaZCu3OI。[2〕.This 15 the first family of TIeuPrate supereonduetors,whieh features two TIatoms in eaeh ehemieal formula.     

2-氨基-3-氰基-4-(2’,4’-二氯苯基)-4H-萘并[1,2-b]吡喃的合成和晶体结构

标题化合物C22H17Cl2NO3的晶体由α-乙氧羰基-2,4-二氯肉桂腈、β-萘酚在TEBA存在下合成并经DMF与水的混合溶剂重结晶而得.其结构通过元素分析、IR和1HNMR进行了表征,用X射线单晶衍射法测定了该化合物的晶体结构.结果表明,晶体属于单斜晶系,P21/n空间群。a=1.450 5(2)nm,b=0.903 7(1)nm,c=1.491 3(2)nm,α=90°,β=101.21(1)°,γ=90°,Mr=414.27,V=1.917 5(4)nm3,Dc=1.435 g·cm-3,Z=4,μ(MoKα)=0.362 mm-1,F(000)=856.晶体结构用直接法解出,经全矩阵最小二乘法修正,最终偏离因子R=0.044 44,Rw=0.117 7.化合物分子中,原子C(1),C(2),C(3),C(4),C(5)和O(1)形成一个六元环,该六元环中C(1)-C(2)键长为0.134 6(3)nm,表明为双键.此六元环为船式构象.     

Abnormal piezoresponse behavior of Pb（Mg1／3Nb2／3）O3-30% PbTiO3 single crystal studied by high vacuum scanning force microscopy

The piezoresponse behavior dependence of the Pb(Mg1/3Nb2/3)O3-30%PbTi03 single crystal on the vacuum degree has been investigated by scanning force microscopy in the piezoresponse mode under high vacuum. Unusual piezoresponse behavior related to the screening charges compensation mechanism is observed on the (111) crystal face. The significant piezoresponse degradation behavior with low piezoresponse signal under high vacuum is attributed to the instability of the polarization state due to the insufficient compensation of the intrinsic screening charges for the polarization charges in PMN-30%PT single crystal. In contrast, the remarkable domain contrast of the sample at ambient pressure is owing to the dominant surface screening charges deriving from surface adsorption, which plays an important role in determining the stability of the domain behavior and in achieving the optimal properties.     

三(苯并咪唑-2-亚甲基胺)锌配合物的晶体结构和量化计算

以三(苯并咪唑-2-亚甲基胺)(NTB)为配体合成了ZnNTB·(NO3)2·DIPY·DMF(DIPY:4,4'-联吡啶)的单核锌配合物,用X-射线衍射法对其晶体结构进行了测定.晶体学参数:C37H36N12O7Zn,Mr=826.16,triclinic,a=0.9856(3)nm,b=1.2655(4)nm,c=1.5965(5)nm,α=81.714(5)o,β=76.601(5)o,γ=81.504(5)o,V=1.9032(10)nm3,Dc=1.442g/cm3,Z=2,F(000)=856,μ=0.712mm-1,空间群为P-1.采用经典的邻苯三酚自氧化法,对配合物进行了活性测试,其pI50值为4.21,说明该配合物具有拟SOD活性.利用G98量子化学程序包,在B3LYP/LanLDZ基组水平上对配合物C37H36N12O7Zn进行量子化学计算,对其分子轨道能量、电荷分布和前线轨道的贡献分析可知,所合成的配合物能与超氧阴离子自由基反应,与活性测试结果相符.     

原子相互作用势对固体弹性模量的影响

分别导出了L-J和Morse相互作用势作用下面心立方结构的惰性元素晶体和金属晶体的弹性模量随压强的变化规律，讨论了原子相互作用势以及原子振动非简谐效应对固体弹性模量的影响．结果表明：在一级近似下简谐系数和第二非简谐系数对弹性模量随压强变化规律无影响；第一非简谐系数的存在使弹性模量增大．     

玻璃纤维网上TiO2薄膜光催化剂制备及性能研究

采用溶胶-凝胶法和自制膜提拉装置制备了TiO2薄膜光催化剂。以结晶紫为模型反应物，通过自行设计的光催化反应器对制备的TiO2薄膜光催化剂性能进行了评价，研究了提拉次数、焙烧温度、溶液pH值以及H2O2投加量对光催化活性的影响。实验结果表明，经500℃焙烧120min、拉膜3次的TiO2薄膜光催化剂具有最佳的光催化活性，在pH7．0～8．0、适量H2O2存在下可获得最佳降解效果。