Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

On the linear correlation between microhardness and mechanical properties in polar polymers and blends

The tensile elastic modulus (E), yield stress (σ_Y) and microhardness (MH) of neat and binary and ternary blends of glassy semicrystalline ethylene–vinyl alcohol copolymer (EVOH), a glassy amorphous polyamide and a semicrystalline nylon‐containing ionomer covering a broad range of properties were examined. The tests were carried out on dry and water‐equilibrated samples to produce stiffer and softer materials, respectively. From the results, more accurate linear correlations were found to describe adequately the microhardness, modulus and yield stress of these strongly self‐associated polymers through hydrogen bonding. Copyright © 2003 Society of Chemical Industry     

山区长输气管线的曲线测设

该文介绍了在山区长输气管线测量中 ,管线的折点桩之间大部分不通视且部分点上空有障碍物 ,采用GPS不能施测坐标时 ,结合山区的自然地理条件 ,采用全站仪间接施测折点水平角 ,极坐标法测设曲线以及跨越障碍物测设曲线的内容和方法 ,可在一定精度要求下应用     

Oleuropein Inhibits LDL Oxidation Induced by Cooking Oil Frying By-products and Platelet Aggregation Induced by Platelet-Activating Factor

Oleuropein, a polyphenolic glucoside, constituent of olive fruit and oil, has been previously shown to exhibit, in vitro, potent properties as a biological antioxidant. In the present paper, two new properties are demonstrated in vitro as well, concerning its vascular protection activity, against the atheromatic lesion formation and its blood antithrombotic effect. Firstly, it was found that the oxidation of low-density lipoproteins (LDL), induced by different quantities of total polar materials (TPM), was inhibited by 10 μ M (final concentration) of oleuropein, revealing approx. 50% protection. Secondly, platelet-rich human plasma aggregation, induced by either the platelet-activating factor or adenosine diphospate or arachidonic acid, was inhibited by oleuropein. The 10 μ M (final concentration) of oleuropein was proven to be the most effective among the tested concentrations against LDL oxidation, while an IC₅₀=0.41 mM was calculated for its inhibitory activity against platelet aggregation induced by 0.7 μ M platelet-activating factor.     

Analysis of polar compound classes in SRC-II liquids: Comparison of non-aqueous titrametric,i.r. spectrometric and h.p.l.c. methods

Results for various types of polar compounds in SRC-11 coal-derived liquids and other fuels were obtained by one or more of the three analytical methods: non-aqueous titration, i.r. spectroscopy and h.p.l.c. Practical aspects as well as precision, accuracy and assumptions necessary for effective application of each of the methods are discussed. H.p.l.c. is applicable to the widest variety of compound types, is the most rapid, most sensitive and shows the best promise for increased development and improvement. Application and development of these techniques is a logical step toward improving process monitoring, catalyst development, toxicological screening and general fuel analysis.     

氟化活性炭纤维对极性分子的吸附

将活性炭纤维（ACF）与氟气反应制备出氟化活性炭纤维（FACF），根据将FACF与参照试样XPS的对比，碳原子是以sp^3杂化轨道同氟原子形成共健键。αs图分析氮吸附等温线的线果表明，ACF氟化后其比表面积和微孔容积都显著降低，微孔宽度基本不变，ACF的水吸附等温线呈V型，而FACF对水的吸附量极小；FACF的微孔表面具有完美的憎水性和高稳定性，乙醇和甲醇在ACF上的吸附等温线是Ⅰ型，在FACF上接近于Ⅰ型，但吸附量显著降低。     

主轴回转精度测试中的多圈数据采集及处理

本文就主轴回转精度测试中的多圈数据采集和处理方法作了探讨。根据提出的方法和改进后的测试系统编制了实用程序,进行了实测,获得了测试结果。     

Energy relaxation in GaInAs/AlInAs heterojunctions and GaAs/AlGaAs multiple quantum wells

We have studied electron energy relaxation in GaInAs/AlInAs heterojunctions and GaAs/AlGaAs multiple quantum wells using mobility measurements as a function of electric field and temperature, in the range 3K to 300K. The results in the range 3 to 20K show a power loss rate which is dependent on (T_e − T_l), suggesting that the energy relaxation occurs through acoustic phonon scattering. At electron temperatures greater than 20K, the experimental results are modelled using a standard expression for polar optical phonons. This modelling yields 30meV and 31meV for the polar optical phonon energy in GaAs and InGaAs respectively.     

克拉玛依原油中各组分的乳化性质

用沉淀法和色谱分离法将克拉玛依原油分离成沥青质，极性物和抽余油三组分，红外光谱分析表明，沥青质和极性物中存在一些含氧官能团的羧酸类或酚类以及含氮化合物，而抽余油则主要为烃类物质，因而沥青质和极性物的界面活性大于抽余油，沥青质具有较强的油包水（W／O）乳化能力，是造成克拉玛依原油W／O乳化的主要组分，极性物具有较强的水包油（O／W）乳化能力，是造成克拉玛依原油O／W乳化的主要组分，抽余油的乳化能力很弱。     

Group contributions to activity coefficients from the hard sphere expansion corresponding states theory

A new method has been developed for predicting liquid activity coefficients in ternary mixtures from group contributions. In this method, activity coefficients are obtained from the excess Gibbs free energy of mixing at constant temperature and pressure. In calculating this excess function, the constituent and mixture Gibbs free energies are each represented by an expansion about a pure reference fluid in powers of ratios of hard-sphere diameters and molecular attraction parameters. When the pure component differs from the reference by a single structural group, these ratios represent, respectively, the size contribution and the attraction contribution of this group to the thermodynamic property of the pure fluid. Contributions of intermolecular repulsion to the excess Gibbs free energy are calculated directly from hard-sphere equations of state for the mixture and pure components. The effect of polar contributions calculated by a Padé approximant is also examined. Results indicate that the method developed from the hard-sphere expansion corresponding-states theory is useful for predicting activity coefficients in ternary mixtures when unlike-pair interaction parameters are fitted to binary activity coefficient data. Furthermore, the method shows promise in providing a theoretical basis for applying group contributions to activity coefficients.Nomenclature A Residual Helmholtz free energy - C _p Constant-pressure heat capacity - H _vap Heat of vaporization - P ^s Saturated vapor pressure - R Gas constant - T Temperature - U ^HS Hard-sphere internal energy - V _c Critical volume - V ^L Liquid volume - x Dimensionless residual thermodynamic property - Z Compressibility factor - d Center-to-center distance between two touching molecules - k Boltzmann constant - n Moles - x Liquid mole fraction - y Vapor mole fraction - Volume expansivity - Liquid activity coefficient - Minimum molecular attraction potential - Isothermal compressibility - Permanent dipole moment - 3.14159... - Density - Fugacity coefficient Paper presented at the Ninth Symposium on Thermophysical Properties, June 24–27, 1985, Boulder, Colorado, U.S.A.