利用神经网络推算二元混合物体系的过量焓

以第一组分的摩尔分数和第二组分分子中碳原子数目的差异来表征二元分子体系利用具有三层拓扑结构的神经网络模型，推算了２８个体系的过量焓，其中内插１６个体系，外推１２个体系，所有体系的相对误差均在５％左右，最大相对误差为７．６８％，最小相对误差为２．２９％。     

支持向量回归方法用于取代芳烃急性毒性的预测

采用支持向量回归方法建立了取代芳烃对斜生栅列藻的急性毒性值(-lgEC_50)与分子体积(v)、近似表面积(ASA)、网格表面积(GSA)、水化能(HE)、疏水系数(LogP)间的定量关系,用留一法预报了取代芳烃对斜生栅列藻的急性毒性值(- lgEC_50),相对误差绝对值平均为5．803％,其结果优于偏最小二乘法建模所得结果(相对误差绝对值平均为9．49％)。     

二氧化碳-醋酸乙烯体系相平衡的GEMC模拟

采用吉布斯系综蒙特卡罗方法 (GEMC)来研究二氧化碳-醋酸乙烯二元组分的汽-液相平衡性质。以Tra PPE-UA力场为原始模型,采用量子化学方法构建出适用于醋酸乙烯分子的特定力场。选择适合与Tra PPE-UA力场结合使用的Tra PPE-EH力场建立二氧化碳模型,采用NPT-GEMC方法计算二氧化碳-醋酸乙烯二组分体系的汽-液相平衡性质,所得模拟结果与实验值吻合较好。在313.15 K时,二氧化碳在醋酸乙烯中摩尔分数的模拟值与实验值的相对误差范围是3.8%~7.6%;在333.15 K时,相对误差范围是3.7%~11.3%;随着压力增加误差逐渐增大,接近混合物临界区域时误差最大。模拟结果表明构建的醋酸乙烯力场具有较高的模拟精度,可用于预测醋酸乙烯体系的汽-液相平衡性质。     

催化剂分子设计专家系统ESMDC及其在甲烷氧化偶联催化剂设计中的应用

本文介绍了我们完成的催化剂分子设计专家系统ＥＳＭＤＣ的体系结构、性质数据库和知识规则库及其功能等程序设计特点，并介绍了这一专家系统在甲烷氧化偶联催化剂组分设计中的应用．     

Br^—在铂电极上氧化特性的实验研究

使用旋转圆盘铂电极，在三电极体系中，通过合理选择实验条件，运用线性慢扫描法测定了Ｂｒ＾－氧化的稳态极极曲线。根据函数的误差原理，分析了实验数据的总误差为０．８３％。将实验数据和理论预测值比较，平均相对误差不超过１５％。结果表明：实验条件合理，动力学数据可靠，Ｂｒ＾－氧化因程的推断是有根据的。     

超分子识别体系在光化学传感器中的应用

超分子化学是近年来化学界的一个热点,它已在分子识别,分子自组装及分子器件等方面取得了巨大进展,超分子是由两个或两个以上独立的分子亚单位（不同组分）通过不同的键合形式组成,与分立的分子相比,超分子体系中各亚单位在保持其特性的同时又表现出整体效应,利用超分子体系的这种特性,可以方便地构造同时具有分子识别功能和信号表达能力的超分子识别体系,本文综述了几种超分子识别体系的作用机理及其在光化学传感器方面的应     

一种基于子序列分布的蛋白质结构类预测方法

蛋白质结构类预测方法的预测能力主要取决于两个方面：一方面，方法采用的序列描述中包含多少有效的蛋白质结构类信息；另一方面，方法采用的判别函数对序列描述中包含的有效信息的利用程度。子序列分布是蛋白质结构类预测中的一种新的序列描述，广义平方距离是组分耦联方法中的判别函数，它包含序列描述中不同组分之间的耦合效应。本文改进了组分耦联方法中的判别函数，解决了当协方差矩阵不可逆时组分耦联方法不能解决的问题，从而把子序列分布与包含耦合效应的判别函数结合起来，对Chou等选取的含有359个蛋白质(结构域)的训练集做了预测，自检测和jackknife检测结果分别为100％和96．7％，这一结果比组分耦联方法提高了5．6和12．6个百分点，比基于自相关函数方法提高了3．3和6．2个百分点。     

数字式自激传感电容测量仪

数字式自激传感电容测量仪自激传感器，标准振荡器，混频器和频率计烽器组成，测量仪自激传感，采用带热敏电阻电桥的正反馈。电容的测量范围为０．００１ｐＦ－９９．９９９ｐＦ，测量相对误差〈０．５％。．     

计算机辅助三元体系组成分析

本文提出一个计算机辅助三元体系组成分析方法。三元混合物的物理性质可从三个相应的二元体系用按比例内插法计算得到，借助于计算机分析三元体系物性与组成的关系获取三元体系的组成。本方法能有效地消除人为影响造成的误差，具有较高的精确度。只要某组分的某一物理性质与其它一个组分相差较大，一般不小于０．０７５，而不一定要求两条组成曲线之间很接近，也不要求相差较小的两组分间的组成曲线具有较好的线性。适应性强，应...     

复合信号的分辨新技术

将样条小波变换技术用于分辨复合信号,以选定的分辨因子作用于样条小波滤波器。使之成为峰分辨器,用它来直接处理复合信号,取得了较好的结果,被处理峰可达到基线分离,且峰位置的相对误差小于３．０％,峰面积的相对误差小于５．０％,方法简便易行;讨论了各种影响分峰效果的因素,包括不同的分辨因子及样条小波基等。并应用于铅－铊体系的处理以验证该方法。     

Measurement and calculation of the phase diagram of the NaClCaCl2SrCl2 system

In this paper the system NaClCaCl₂SrCl₂ and its binary systems were studied. Using a previously calculated phase diagram of the NaClCaCl₂SrCl₂ system as a basis, accurate measurements were carried out by MDTA with high sensitivity. It is a simple eutectic system with a eutectic point at 41.9 mol % NaCl, 40.C mol % CaCl₂, 18.1 mol % SrCl₂, 744 K. In the liquidus surface for saturation with the CaCl₂SrCl₂ solid solution a univariant line starts from a point 24.8 mol % NaCl, 50.1 % CaCl₂, 25.1 mol % SrCl₂ at 823 K. The uncertainty in the liquidus temperatures is estimates to be less than ±5K, for the reason that the errors due to Supercooling and change of sample compositions were reduced by our experimental method.A new calculation of the phase diagram of the NaClCaCl₂SrCl₂ system has been performed with a new asymmetric method. It is based upon a critical assessment of the thermodynamic properties and phase diagrams of the binary systems.The agreement between our present measured and calculated phase diagrams is within ±2.5 mol %. Their good agreement indicates that the phase diagram calculated from the binary data is relatively sensitive to the se1f-consistency between thermodynamic properties and phase diagrams of binary systems.     

Calculation of ternary systems containing III-V and II-VI compound phases

A data base covering the binary systems composed of Aluminum, Gallium, Indium, Phosphorus, Arsenic and Antimony has been constructed by analyzing the fifteen combinations of these elements in terms of lattice stability, solution phase and compound parameters. Partial isothermal sections in the P-In-As, As-In-Sb, P-Ga-As, Ga-Sb-In and Al-Sb-Ga systems were then calculated using the foregoing data base for comparison with experimental isothermal sections and quasi-binary III-V phase diagrams. It was found that ternary liquid and III-V compound interaction parameters were required to attain good agreement in some cases. Similar calculations were performed for the Te-Cd, Hg-Cd and Te-Hg binary systems and the Cd-Te-Hg ternary systems at pressures up to 74 atmospheres. Comparison of the calculated results with experimental data on tie-line compositions between Cd-Te-Hg liquid and quasi-binary CdTe-HgTe alloys is important in the liquid phase epitaxial growth of controlled band gap electro-optical materials.     

Calculation of phase diagrams using partial phase diagram data

The interaction parameters for various phases were calculated using binary phase diagram data. Since two equilibrium compositions of a binary tie line have some errors in their measurements, a particular attention was paid to the effect of a small variation of the equilibrium compositions on the fluctuation in the calculated free energy curves. From this investigation, it was recommended that the widest possible tie line or tie lines located in the central region of a phase diagram be used to calculate the interaction parameters. Based on these facts, the interaction parameters for various phases in the Ti-W, Pd-W, Zr-W and Hf-W systems were estimated, which were subsequently used to calculate the phase diagrams of the above systems.     

Thermodynamic optimization and calculation of the ErCl3–MCl (M=Li,Na,K,Rb,Cs ) systems

In this paper, the binary phase diagrams of the ErCl₃–MCl (M = Li, Na, K, Rb, Cs) systems were studied by the CALPHAD (CALculation of PHAse Diagram) approach. The modified quasi-chemical model in the pair-approximation for short-range ordering was used to describe the Gibbs energies of the liquid phase in the systems. From measured phase diagram data and experimental thermochemical properties, a series of thermodynamic functions has been optimized based on computer-assisted analysis. A discussion of thermodynamic functions for strong interaction binary systems was undertaken. The results showed that the calculated phase diagrams and optimized thermodynamic parameters are self-consistent.     

三元分子体系的过量摩尔体积：基于人工神经网络的表达和预测

以二元混合物体系的实验数据为基础，通过神经网络表达混合物组成与过量摩尔体积的定量关系，进而推测三元混合物体系和过量摩尔体积，本文研究了１６个极性和非极性混合物体系，对其对摩尔体系的预测结果优于Ｒａｓｔｏｇｉ方程的计算结果，表明神经网络可以作为一种推测三元混合物体系过量摩尔体积的工具。     

The RI-liquid equilibrium in the ternary system n-pentadecane + n-hexadecane + n-heptadecane. Calculation of liquidus surface and thermal windows comparison with experimental data

The liquidus surface and thermal windows of the ternary system n-pentadecane + n-hexadecane + n-heptadecane were calculated from pure component data and excess Gibbs energies of binary subsystems. Calculations were made with temperature independent as well as temperature dependent excess Gibbs energies; the results were about the same. Comparison of calculated melting points of some ternary compositions with experimental values showed that the average temperature difference was within the uncertainty of the latter.     

Application of the Hoch-Arpshofen model to the SiO2CaOMgOAl2O3 system

The Hoch-Arpshofen model was applied to the SiO₂-CaO-MgO-Al₂O₃ system. First the binary interaction coefficients, obtained from the six binary systems, were used to calculate the Gibbs energy of formation of the ternary compounds present in the four ternary systems; then the calculated activities of SiO₂, CaO, and Al₂O₃ were compared with the measured activities. The calculated Gibbs energies of formation of anorthite, gehlenite, and cordierite agree with the measured energies; the measured enthalpies of formation of akermanite, diopside, merwinite, and monticellite must be multiplied by 0.568 ± 0.031 to obtain agreement. The Gibbs energy of formation of 3CaO-MgO-2Al₂O₃ was also calculated. The calculated activity data agree with some authors' measurements and not with others.     

中间件二进制兼容技术的设计和实现

CAR构件技术是新近发展起来的一种新的构件化编程技术。详细阐述了CAR构件平台二进制兼容技术的设计原理,着重介绍了CAR构件平台虚拟机在Linux操作系统上运行的系统架构和重要技术环节的实现。通过与微软．NET和SUN Java虚拟机等相关技术在跨平台兼容性方面的比较,分析了这种二进制级别兼容技术的特点和对于软件产业的现实意义。