Na＋-丙氨酸二肽络合离子结构的密度泛函理论研究

运用密度泛函理论B3LYP方法在6-311＋＋G**基组水平下研究了Na^＋与丙氨酸二肽(AD)分子结合形成的6种Na^＋-AD 络合离子, 其中包括2种双齿结构和4种单齿结构. 考察了6种Na^＋-AD络合离子的相对稳定性, 分析了丙氨酸二肽分子与Na^＋作用过程中分子骨架Ramachandran角f和Ψ以及分子内氢键的变化.     

三(2-苯并咪唑亚甲基)胺硝酸镍(Ⅱ)配合物的合成及结构

三（２－苯并咪唑亚甲基）胺简称ＮＴＢ与Ｎｉ（Ⅱ）的硝酸盐形成配合物Ｃ２８Ｈ３５Ｎ９Ｏ９Ｓ２Ｎｉ。本文报道其合成，红外光谱及晶体结构。该化合物为三斜晶系，空间Ｐ１↑－，ａ＝９．６５０（３），ｂ＝１２．７１６（２），ｃ＝１４．４３６Ａ，α＝１１．４６（２），β＝９１．６６（３），γ＝９７．５５（２）°，Ｖ＝１７１８（２）Ａ＾３，Ｚ＝２，Ｆ（０００）＝７９３，Ｄｃ＝１．４８ｇ／ｃｍ＾３，Ｍｒ＝７６４．１     

乙酰化淀粉的塑化和性能研究

以乙酰化改性淀粉为基体,甘油为增塑剂,利用哈克旋转流变仪密炼制备热塑性乙酰化淀粉.实验结果表明制备热塑性乙酰化淀粉的甘油/乙酰化淀粉配比应大于30/100(W/W),且随甘油含量增加,热塑性乙酰化淀粉的脆性降低.动态机械热分析(DMTA)显示热塑性乙酰化淀粉包含富甘油和富淀粉两相,乙酰化淀粉和甘油为部分互溶.流变学分析显示淀粉分子间作用力非常强,表现为类固态行为.同时本文对材料的热稳定性进行了初步研究.     

2-取代吡啶半菁染料的无溶剂微波合成及光谱性质的理论研究

在微波促进无溶剂条件下, 由N-甲基-2-甲基吡啶碘盐与取代芳香醛在哌啶作用下合成了一系列2-取代的吡啶半菁染料, 产物结构由元素分析, ¹H NMR, MS, IR, UV得到确认. 该方法操作简便, 收率高. 在此基础上, 对N-甲 基-2-(p-N,N-二甲氨基-苯乙烯基)吡啶半菁染料的光谱性质进行了理论计算.     

生物质裂解产物的制备及HPLC检测其成分的虚拟仿真实验开发

In order to improve university laboratory teaching and practical education under the background of information technology, as well as overcome the difficulty for practical training, develop a virtual simulation experiment platform for rapid pyrolysis of natal materials and high-performance liquid chromatographic (HPLC) detection of its components. The experiment integrates the actual operation process of the plant to produce cleaved products by rapid pyrolysis of biomass with HPLC detection. The virtual experiment is divided into biomass sample pretreatment, rapid biomass pyrolysis, bio-oil extraction, and HPLC determination of complex components, making the biomass cleavage workshop "real" through simulation. This virtual simulation experiment fully integrates the utilization of biomass resources and basic chemistry courses (such as organic chemistry, instrumental analysis, chemical engineering principles, etc.), which are widely involved in agricultural and forestry majors with advantageous characteristics value.     

离子交换树脂纯化酪蛋白磷酸肽研究

通过单因素实验和正交试验确定了使用D-201型大孔强碱性阴离子交换树脂纯化酪蛋白磷酸肽(CPPs)的操作条件为：洗脱温度40℃、洗脱酸(HCI)浓度0．2mol／L、洗脱速度2．3ml／min、进样浓度2％(w／v)，进一步应用HPSEC技术分析考察了离子交换树脂纯化后含磷洗脱峰分子量分布情况，并计算了产品氮磷比与纯化收率．     

多相催化反应原位红外系统及其应用

设计和建立了一套能耐高温的用于多相催化反应研究的原位红外系统，反应温度从室温到１１５０Ｋ，系统真空为１．０＊１０＾５－１．０－１０＾－４Ｐａ，红外光谱检测范围为４８００－２００ｃｍ＾－１。此系统扩展了原仪器的功能，提高了仪器利用率和效率。     

4D-QSAR analysis of a series of antifungal p450 inhibitors and 3D-pharmacophore comparisons as a function of alignment

A training set of 55 antifungal p450 analogue inhibitors was used to construct receptor-independent four-dimensional quantitative structure-activity relationship (RI 4D-QSAR) models. Ten different alignments were used to build the models, and one alignment yields a significantly better model than the other alignments. Two different methodologies were used to measure the similarity of the best 4D-QSAR models of each alignment. One method compares the residual of fit between pairs of models using the cross-correlation coefficient of their residuals of fit as a similarity measure. The other method compares the spatial distributions of the IPE types (3D-pharmacophores) of pairs of 4D-QSAR models from different alignments. Optimum models from several different alignments have nearly the same correlation coefficients, r(2), and cross-validation correlation coefficients, xv-r(2), yet the 3D-pharmacophores of these models are very different from one another. The highest 3D-pharmacophore similarity correlation coefficient between any pair of 4D-QSAR models from the 10 alignments considered is only 0.216. However, the best 4D-QSAR models of each alignment do contain some proximate common pharmacorphore sites. A test set of 10 compounds was used to validate the predictivity of the best 4D-QSAR models of each alignment. The "best" model from the 10 alignments has the highest predictivity. The inferred active sites mapped out by the 4D-QSAR models suggest that hydrogen bond interactions are not prevalent when this class of P450 analogue inhibitors binds to the receptor active site. This feature of the 4D-QSAR models is in agreement with the crystal structure results that indicate no ligand-receptor hydrogen bonds are formed.     

室温中波红外碲镉汞探测器激光辐照饱和特性的仿真

针对室温工作的光伏型碲镉汞中波红外探测器激光辐照饱和特性进行了仿真,结果表明,中红外激光对碲镉汞材料的加热效应以及光照导致零偏压阻抗降低,是影响探测器输出量子效率的重要因素。利用一维数值仿真方法,建立了室温碲镉汞pn结的模型,计算了稳态激光辐照下器件量子效率以及零偏压阻抗。理论计算了激光辐照下的稳态温度分布近似模型,并将温度场分布耦合到仿真计算中,发现衬底厚度会影响芯片的温升,从而显著影响器件饱和阈值的大小。另外,计算表明,随着光照强度的增加,器件的零偏压阻抗降低,并将仿真结果与实测芯片参数进行了比较。计算分析为设计高饱和辐照度阈值的中波红外碲镉汞探测器提供了参考。     

An automatic docking method for large-scale sections based on real-time pose measuring and assembly deviation control

Aiming at the problem of poor accuracy consistency of large sections’ docking assembly, an automatic docking method using multiple laser trackers to measure the position and posture of the docking sections in real time was proposed. In the solution of the pose of the docking section, real-time pose measurement of the docking section was realized by establishing a global coordinate system and a coordinate fusion method of three or more laser trackers. In the automatic control of the docking process, the real-time communication protocol and the circular negative feedback control strategy of measurement-adjustment-re-measurement are adopted, and the fully-automated docking of large sections is realized. Finally, an experimental verification system was set up, and the docking of the large-scale section reduction models was realized under the requirements of docking accuracy, and the effectiveness of the automatic docking scheme was successfully verified.