Research advances of un-symmetric constitutive theory of anisotropic viscoelastic liquids and its hydrodynamic behavior

Research advances of un-symmetric constitutive equation of anisotropic fluid,influence of un-symmetric stress tensor on material functions,vibrational shear flow of the fluid with small amplitudes and rheology of anisotropic suspension were reported.A new concept of simple anisotropic fluid was introduced.On the basis of anisotropic principle,the simple fluid stress behaviour was described by velocity gradient tensor F and spin tensor W instead of velocity gradient tensor D in the classic Leslie-Ericksen continuum theory.Two relaxation times analyzing rheological nature of the fluid and using tensor analysis a general form of the constitutive equation of co-rotational type was introduced.More general model LCP-H for the fluid was developed.The unsymmetry of the shear stress was predicted by the present continuum theory for anisotropic viscoelastic fluid-LC polymer liquids.The influence of the relaxation times on material functions was specially studied.It is important to study the unsteady vibrational rotating flow with small amplitudes,as it is a best way to obtain knowledge of elasticity of the LC polymer,i.e.dynamic viscoelasticity.For the shear-unsymmetric stresses,two shear stresses were obtained thus two complex viscosities and two complex shear modulus(i.e.first and second one) were introduced by the constitutive equation which was defined by rotating shear rate introduced by author.For the two stability problems of fluid,such as stability of hydrodynamic flow and orientational motion,were discussed.The results show that the polymer suspension systems exhibit anisotropic character.The PNC systems can exhibit significant shear-thinning effects.For more concentrated polymer nano-suspensions,the first normal stress difference change from positive to negative,which is similar to LC polymer behavior.     

当前民办高校融资难的成因及对策

针对民办高校所需办学经费无国家财政拨款,全部为自筹资金的现状,分析了形成当前民办高校融资难的原因,既有信贷政策、银行方面的因素,也有民办高校自身的因素.提出民办高校要生存,要发展,光靠举办者投入或捐赠以及每年的学费收入是不够的,还需要积极拓展更多融资渠道解决办校融资难的问题.     

脉冲振动预磁器的研究和设计

根据细粒磁性物回收工艺中需要使用预磁器的要求,研究预磁器的工作时序、充放电回路的电器元件特性和电路电压、电流特征.设计的电磁预磁器磁场强度高,能耗低,性价比高.对预磁化电路展开理论计算和推导.首次提出脉冲振动预磁器系统结构,将RLC电路振荡波形转变为振动波形,形成"脉振"高场强,延长了线圈的使用寿命.经实际运行检验,该装置性能稳定,效果好,能耗低,每小时耗电仅0.8 kW,在预磁器领域是一项创新的实用技术.     

城市污水热能资源化的基础研究

作为城市污水热能资源化的基础研究,根据理论分析方法,对有效利用城市污水所赋存的热能时,其节能效果和对减轻大气污染的作用进行了若干分析和探讨.分别计算了流量为1 m3/s时城市污水赋存的热量,以及采暖面积为1万m2时所需的城市污水及赋存的热量,与空调、锅炉相比产生相同热量时的一次能和二次能的消减量,以及相应条件下的污染物年间(采暖期)消减量等.     

Vibrational shear flow of anisotropic viscoelastic fluid with small amplitudes

Using the constitutive equation of co-rotational derivative type for anisotropic viscoelastic fluid-liquid crystalline(LC),polymer liquids was developed.Two relaxation times are introduced in the equation:λn represents relaxation of the normal-symmetric stress components;λs represents relaxation of the shear-unsymmetric stress components.A vibrational rotating flow in gap between cylinders with small amplitudes is studied for the anisotropic viscoelastic fluid-liquid crystalline polymer.The time-dependent constitutive equation are linearized with respect to parameter of small amplitude.For the normal-symmetric part of stress tensor analytical expression of the shear stress is obtained by the constitutive equation.The complex viscosity,complex shear modulus,dynamic and imaginary viscosities,storage modulus and loss modulus are obtained for the normal-symmetric stress case which are defined by the common shear rate.For the shear-unsymmetric stress part,two shear stresses are obtained thus two complex viscosities and two complex shear modulus(i.e.first and second one) are given by the constitutive equation which are defined by rotating shear rate introduced by author.The dynamic and imaginary viscosities,storage modulus and loss modulus are given for each complex viscosities and complex shear modulus.Using the constituive equation the rotating flow with small amplitudes in gap between two coaxial cylinders is studied.     

科技期刊版式设计略谈

对科技期刊版式设计中的标题、插图与空白的处置进行了分析探讨,认为科技期刊版式设计在总体上应是追求格式一致与节奏变化的统一,整体性与连贯性的统一.布局合理的版式设计带给期刊的是整体的和谐美,别具风格的版式设计标志着期刊的个性特征.     

玉米中转基因成分的定性PCR检测

利用改良 CTAB 法提取玉米产品的基因组 DNA,应用 PCR 检测方法,并以玉米特异性内源基因 IVR 为内参,花椰菜花叶病毒 35S 启动子(CaMV35S 启动子)、农杆茵胭脂碱合成酶终止子(NOS终止子)为靶基因检测玉米中是否存在转基因成分.实验结果表明,有些玉米样品中存在转基因成分,表明市场上存在未经标识的转基因玉米及其加工品.     

利用双折射晶体实现双偏振光叠加的教学研究

利用晶体的双折射现象和它的基本性质,采用现代光纤和CCD摄像放大技术手段研究了双偏振光的叠加和干涉现象,讨论了学生在教学中不易理解的难点问题.     

单极世界军备竞赛微分方程稳定性的研究

对一国或多国军备竞赛的数学模型进行了研究.单独一国的经济增长服从Horrod-Domer模型,但当多国一起竞争时,弱国将遭受前所未有的严重挑战.通过研究超级大国、另一大国和弱国这三个国家之间军备竞赛稳定性问题,得到了军备竞赛稳定性的条件.     

Effect of sediment on vertical dynamic impedance of rock-socketed pile with large diameter

Based on the fictitious soil pile model, the effect of sediment on the vertical dynamic impedance of rock-socketed pile with large diameter was theoretically studied by means of Laplace transform technique and impedance function transfer method. Firstly, the sediment under rock-socketed pile was assumed to be fictitious soil pile with the same sectional area. The Rayleigh-Love rode model was used to simulate the rock-socketed pile and the fictitious soil pile with the consideration of the lateral inertial effect of large-diameter pile. The layered surrounding soils and bedrock were modeled by the plane strain model. Then, by virtue of the initial conditions and boundary conditions of the soil pile system, the analytical solution of the vertical dynamic impedance at the head of rock-socketed pile was derived for the arbitrary excitation acting on the pile head. Lastly, based on the presented analytical solution, the effect of sediment properties, bedrock property and lateral inertial effect on the vertical dynamic impedance at rock-socketed pile head were investigated in detail. It is shown that the sediment properties have significant effect on the vertical dynamic impedance at the rock-socketed pile head. The ability of soil-pile system to resist dynamic vertical deformation is weakened with the increase of sediment thickness, but amplified with the increase of shear wave velocity of sediment. The ability of soil pile system to resist dynamic vertical deformation is amplified with the bedrock property improving, but the ability of soil-pile system to resist vertical vibration is weakened with the improvement of bedrock property.     

HLA-A*0201限制性CTL表位肽分子力场分析

运用比较相似性指数分析(CoMISA)方法研究了203个HLA-A*0201限制性CTL表位九肽结构与亲和性间的关系,另外30个表位九肽作为预测集用于检验模型的预测能力.得到构效关系模型结果q2=0.548,r2=0.963,F=553.4,SD=0.154.在CoMSIA计算中,当引入疏水场时,三维构效关系模型能得到明显改善.通过该三维构效关系模型,可较精确地估算预测集中30个CTL表位肽与HLA-A*0201间的亲和力(r2pred=0.532,SD=0.454).通过分析分子场等值面图在空间的分布,可以观察到表位肽分子周围的立体及疏水特征对表位肽H与A-A*0201间结合亲和力的影响,从而为进一步对CTL表位肽进行结构改造,并基于此进行治疗性疫苗分子设计提供理论基础.     

基于分子对接的雌激素类化合物与雌激素β受体的CoMSIA研究

采用分子对接方法完成了分子结构复杂多样的74个化合物的叠合,应用比较分子相似性指数分析方法（CoMSIA）研究了化合物与雌激素β受体（ERβ）之间的三维定量结构-活性关系（3D-QSAR）,建立了相关性显著、预测能力强的定量模型（q2=0.533,r2=0.870,rp2re=0.787）。CoMSIA和对接结果从一个侧面揭示了影响雌激素活性的分子结构特征和可能的分子机理。     

抗HIV融合抑制剂的定量构效关系

利用三维定量构效关系研究抗HIV融合抑制剂和受体(跨膜蛋白gp41)的结构-活性关系.基于具有活性的抑制剂,用易位体比较分子场分析方法(topomer comparative molecular field analysis,Topomer CoMFA)方法建立抑制剂结构与活性之间关系的数学模型,并利用统计分析,评价与分析模型的预测能力,结果表明该模型具有较好的预测能力.研究结果可为未知化合物的活性预测、苗头化合物的结构改造、新化合物实体的设计提供理论指导.     

部分非共轭聚合物折射率定量结构性质关系研究

对部分非共轭聚合物折射率的定量结构性质关系（QSPR）研究具有重要意义.采用分子电性作用失量表征各个聚合物分子的结构单体,运用多元线性回归建立定量结构性质相关模型,同时用逐步回归结合统计检测筛选模型变量,建立了各个聚合物分子的折射率与其结构间的模型方程.另外使用内部及外部双重验证的办法深入分析和检验模型的稳定性,这类聚合物模型的复相关系数（Rcum）、留一法交互校验复相关系数（RCV）和外部样本校验复相关系数（Qext）分别为0.916、0.884、0.923.表明用分子电性作用矢量表征非共轭聚合物分子结构信息较好,所建QSPR模型的稳定性和预测能力良好.     

羟基多溴二苯醚生物活性的QSAR研究

采用VSMP方法从大量的分子结构描述符中筛选最优子集,用多元线性回归方法分别构建了羟基多溴二苯醚（hydroxylated polybrominated diphenyl ethers,OH-PBDEs）对细胞色素CYP19介导类固醇生成的抑制活性,甲状腺受体-β（thyroid receptors,TR-β）的激素活性以及与甲状腺素结合球蛋白（thyrox-ine-binding globulin,TBG）和甲状腺转运蛋白（transthyretin,TTR）之间结合能力的定量构效关系（quantita-tive structure-activity relationship,QSAR）模型。模型的留一法交叉验证（leave-one-out cross validation,LOO-CV）相关系数Q2和拟合相关系数R2均高于0.95和0.97,表明模型具有良好的稳健性、拟合能力和预测能力。QSAR模型表明OH-PBDEs的分子三维结构和芳香性是其活性的重要影响因素。另外,分子中溴原子数量和取代位置对OH-PBDE生物活性具有重要影响。     

Crystal structures and theoretical investigation of anti-/syn-2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols

2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory (DFT) method at B3LYP/6-31G (d) level. The structure of syn-2,4-di-p-tolylpentane-2,4-diol (2b) was characterized by X-ray diffraction and compared with the crystal structures of anti- and syn-2,4-diphenylpentane-2,4-diols (1a and 1b). X-ray diffraction indicates that inter and intra-molecular hydrogen bonds are formed in the crystal structures. There is π-π staking interaction in 1b and 2b. Good linear correlations and similar results are found between the experimental ¹H and ¹³C NMR chemical shifts (δ _exp) and GIAO (Gauge Independent Atomic Orbital) method calculated magnetic isotropic shielding tensors (δ _calc). HOMO and LUMO molecular orbitals were calculated at the same levels with the different results. UV-vis absorption spectra of the compounds were recorded in EtOH, MeCN, n-BuOH and cyclohexane with different dielectric constants. It is found that the solvent effect is obvious when ɛ is 24.85(EtOH), 35.69(MeCN) and it is weak when ɛ is decreased to 17.33(n-BuOH), 1.18 (cyclohexane).     

基于DFT与量子拓扑学的氯代二苯并呋喃QSPR研究

为了研究多氯代二苯并呋喃（PCDFs）在云杉针叶和飞灰表面的光解半衰期（t1／2）与其结构的定量关系,本文应用密度泛函理论（DFT）,在B3LYP／6—31＋G（d）基组上优化和振动分析计算了48种PCDFs的分子空间几何结构,得到其各原子之间空间拓扑距离,并建立拓扑空间距离矩阵．结合分子中各原子的支化度,应用原子平衡电负性对分子图进行着色修饰,得到量子拓扑指数XP1、XP2．采用偏最小二乘回归法（PLS）对48种PCDFs在云杉针叶和飞灰表面的t1/2进行模拟分析,分别得到2定量结构一性质相关（QSPR）模型,并用这种模型对t1/2进行预测,结果表明预测结果和实验值吻合较好．同时对QSPR拓扑模型采用留一检验法（LOO）进行测试,测试结果显示模型具有良好稳定性和较强的预测能力．     

基于定量构效关系预测血管紧张素转化酶抑制剂活性

应用启发式方法和支持向量机方法建立了114种血管紧张素转化酶抑制剂活性定量构效关系模型,研究了分子结构对抑制剂活性的影响.2种方法均得到了较好的结果,交互检验的相关系数平方分别为0.72和0.82.通过对模型的稳定性和预测能力比较,发现支持向量机建立QSAR模型能够更好地预测血管紧张素转化酶抑制剂活性.     

基于分子电性距离矢量预测PBTAs的热力学性质

基于分子电性距离矢量构建噻蒽(TA)和75个多溴噻蒽系列化合物(PBTAs)的4种热力学性质(标准焓H0、自由能G0、恒容热容C0V和标准熵S0)的定量结构-性质相关性(QSPR)模型,根据进入模型的4个描述子可知,PBTAs中的4个结构碎片CH-,C<,-S-,-Br均影响其热力学性质,所建最佳数学模型的判定系数(R2)均为1.000,其计算值和文献值基本吻合,并经Jackknife法和LOO交互检验证明了模型的稳定性和预测能力。结果表明,电性距离矢量与多溴噻蒽热力学性质具有良好的相关性,可望在物质构效关系研究中获得广泛的应用。      

分子电性-距离矢量对典型抗HIV类药物的有效表征

采用二维拓扑结构描述子—分子电性距离矢量(MEDV),对TIBO类衍生物、非核苷类逆转录酶抑制剂和环脲类化合物等三类抗HIV病毒的药物定量结构活性关系进行了研究.用MEDV描述子对三类药物分子进行结构表征,以VSMP法对所得的91个分子结构描述符进行优化筛选以得到最优子集,用多元线性回归方法(MLR)分别构建了三类抗HIV病毒药分子结构与生物活性之间的定量构效关系(QSAR)模型.模型相关系数r分别为0.930 4,0.852 5和0.957 9,留一法交互验证(leave-one-out cross validation,LOO-CV)相关系数q分别为0.888 8,0.815 5和0.908 4,表明QSAR模型具有良好的稳定性和预测能力.QSAR模型表明分子中取代基团的种类和取代位置对药物分子的生物活性有显著影响.