A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity

Within the recently launched the spectral-structure activity relationship (S-SAR) analysis, the vectorial anionic-cationic model of a generic ionic liquid is proposed, along with the associated algebraic correlation factor in terms of the measured and predicted activity norms. The reliability of the present scheme is tested by assessing the Hansch factors, i.e. lipophylicity, polarizability and total energy, to predict the ecotoxicity endpoints of wide types of ionic liquids with ammonium, pyridinium, phosphonium, choline and imidazolium cations on the aquatic bacteria Vibrio fischeri. The results, while confirming the cationic dominant influence when only lipophylicity is considered, demonstrate that the anionic effect dominates all other more specific interactions. It was also proved that the S-SAR vectorial model predicts considerably higher activity for the ionic liquids than for its anionic and cationic subsystems separately, in all considered cases. Moreover, through applying the least norm-correlation path principle, the complete toxicological hierarchies are presented, unfolding the ecological rules of combined cationic and anionic influences in ionic liquid toxicity.     

胺苯磺隆对水稻的药害研究

胺苯磺隆对油菜安全,对水稻有药害。（１）水培条件下,以幼根长度计,胺苯磺隆对水稻幼苗的ＥＣ５０＝１ｍｇ／Ｌ。（２）土培条件下,浸种露白后直妆播种子含胺苯磺隆的土壤,培养２０天,以植株鲜重计,药液在土壤中的ＥＣ５０为１３．０８μｇ／ｋｇ。育秧４天,７天的秧苗移植于含胺苯磺隆的土壤,培养２０天,以植株鲜重计,药液丰土壤中分ＥＣ５０分别为４６．５２μｇ／ｋｇ,４４μｇ／ｋｇ。（３）７天秧苗进行移栽培养,     

A topological sub-structural approach to the mutagenic activity in dental monomers. 3. Heterogeneous set of compounds

The topological sub-structural molecular design (TOPS-MODE) approach has been applied to the study of mutagenic properties in a heterogeneous set of dental monomers. A model able to describe close to 90% of the experimental variance in the values for mutagenic activity of 41 dental monomers through genetic algorithm was developed with the use of the mentioned approach. Also, a study for the determination of the optimal number of variables in the equation and potential outliers was carried out. Finally, the TOPS-MODE approach was used to derive the contribution of different fragments to the mutagenic activity.     

杀鼠迷对布氏田鼠毒力及应用初探

初步研究了杀鼠迷对布氏田鼠(Lasiopodomys brandtii)的急性毒力,结合实验室无选择给药对其药效应用进行了初步评价。依据孙氏改良寇氏综合计算法,以测致死中量(LD50)的方式,配制梯度浓度杀鼠迷药液对以灌胃法试鼠给药测定单次给药和4d四次给药时LD50值;同时配制0.0375%和0.1%两个质量分数的杀鼠迷毒饵对两组试鼠无选择连续给药5d,评价药效。结果表明,1次灌胃时杀鼠迷药效不稳定而且毒力较低;4d四次给药LD50值为9.739mg/kg,标准误为0.079,其95%平均可信限为(9.739±3.443)mg/kg;摄食试验中,0.0375%质量分数组摄食系数为0.566,灭杀率为30%,0.1%质量分数组摄食系数为0.563,灭杀率为80%。按毒力分级标准,杀鼠迷对布氏田鼠单次给药毒力为弱毒或者更低,4d四次给药毒力达到剧毒水平,有实际应用的潜力,但是急性毒力在个体间差异较大,并且药物适口性低,建议在实际鼠防工作中应用时先作预试验以检验药效。     

免疫遗传算法在胶乳聚合反应釜温度控制中的应用

提出一种免疫遗传算法优化的模糊神经元控制器,利用免疫遗传算法的全局搜索功能和神经元的自学习能力,提高了模糊控制器的控制精度和抗干扰能力.将该控制器用于胶乳聚合反应釜的温度控制,仿真结果表明该控制器可以有效地消除静态误差,并对聚合反应生产过程中的温度骤变有很好的鲁棒性,实际应用效果也表明了该方法的优越性.     

应用遗传算法优化露天矿设备

文章结合露天矿设备的型号和数量优化问题,阐述了遗传算法的原理和优化步骤,通过实例应用表明遗传算法能很好优化露天矿设备的型号和数量。     

Application of a Genetic Algorithm Associated With Adhesive Joint Analysis to the IC Chip Pick-up Process

In the condition investigated here, a concentrated force is applied to both IC chip and blue tape bonded by an adhesive under pin–pin boundary conditions. The experimental results show that even though IC chips of 0.1 mm thickness are subjected to a concentrated force of 4.8 N, they cannot be fully separated from the blue tape and fail easily during the pick-up process. However, when IC chips of 0.34 mm thickness are subjected to a concentrated force of only 3.5 N, they can be fully separated from the blue tape without breakage. These two experimental findings are then explored analytically by applying the C++ program of the genetic algorithm associated with adhesively bonded joint analysis to the IC chip pick-up process. In accordance with the experimental results, the results for the 0.1 mm thick IC chips reveal no solutions for the material properties or adhesive thickness to satisfy the conditions of the IC chip successful pick-up process, although those for the 0.34 mm thick IC chips show solutions for the values of both the elastic modulus and the adhesive layer's thickness. As regards the easy failure of IC chips with 0.1 mm thickness, if the blue tape's mechanical properties are appropriately chosen and then used in this process and its elastic modulus is greater than one-tenth that of the IC chips, the probability of the IC chips being fully separated from the blue tape can be expected to increase.     

遗传算法在环己醇/环己酮硝化氧化反应动力学模型参数估计中的应用

针对传统优化方法易陷入局部最优、全局寻优性能较差等缺点,本文提出了一种改进的遗传算法,并将它应用于环己醇／环己酮硝化氧化反应动力学模型参数估计,取得了满意的效果。     

Fabrication of Carbohydrate Surfaces by Using Nonderivatised Oligosaccharides,and their Application to Measuring the Assembly of Sugar–Protein Complexes

This way up . Dual polarisation interferometry was used to design and characterise a surface on which the orientation and density of immobilised carbohydrates was suitable for studying their interactions with proteins. Lactoferrin was shown to adopt two orientations: “end‐on” or “side‐on”, while for FGF‐2 a single monolayer of protein was observed. The new surface can be used to elucidate the binding of proteins to carbohydrates and the geometry of the complexes, a frequently controversial area.

     

Application of GPC to Studies of the Viscose Process. I. Evaluation of the Method

Abstract

This is the first part in a series of papers describing the application of GPC to studies of the viscose process. In this part the procedures used are described. For these studies THF solutions of nitrocellulose were used. Modifications were made to the standard nitration procedures, resulting in improved efficiency. The importance of sampling homogeneity was studied and precision was-obtained. In addition, a computer program to handle the data was developed.     

Application of FT-i.r. spectroscopy to the determination of COOH groups in coal

FT-i.r. studies of acid-demineralized and cation-loaded lignites demonstrate that exchange methods presently being used to determine carboxylic acid groups in coal produce systematic errors. An i.r. method based on intensity measurements of the 1710 cm^?1 carboxylic acid C = 0 stretching mode is reported.     

Use of the Blister Test to Study the Adhesion of Brittle Materials. Part II. Application

Using a modified form of the blister test, where the adhesive layer was between the substrate and a massive base, instead of as a continuous sheet on top of the substrate, we determined the interfacial fracture energy F for a series of interfaces where a brittle material (ice) was adhering to various substrates. Fracture energies obtained were compared with work of adhesion values measured for water on the same substrates. Fracture energy, which contains within it both a reversible contribution due to intermolecular interactions across the interface (work of adhesion) and an irreversible contribution due to collective dissipative processes, was found to rise rapidly with modest increases in work of adhesion. The observed relation suggests that the irreversible contribution to fracture energy is influenced strongly by the intermolecular interactions at the interface.     

Use of the Blister Test to Study the Adhesion of Brittle Materials. Part II. Application

Using a modified form of the blister test, where the adhesive layer was between the substrate and a massive base, instead of as a continuous sheet on top of the substrate, we determined the interfacial fracture energy F for a series of interfaces where a brittle material (ice) was adhering to various substrates. Fracture energies obtained were compared with work of adhesion values measured for water on the same substrates. Fracture energy, which contains within it both a reversible contribution due to intermolecular interactions across the interface (work of adhesion) and an irreversible contribution due to collective dissipative processes, was found to rise rapidly with modest increases in work of adhesion. The observed relation suggests that the irreversible contribution to fracture energy is influenced strongly by the intermolecular interactions at the interface.     

粉煤灰在国道111线路面基层中的应用

根据多年来粉煤灰用于路面基层的工程实践,提出对底基层、基层施工质量控制及有关技术指标的见解,以期更加广泛地促进粉煤灰用于路面基层。     

Application of GPC to Studies of the Viscose Process. II. The Effects of Steeping and Alkali-Crumb Aging

Abstract

Changes in the distribution of degree of polymerization (DP) of cellulose during the steeping and alkali-crumb aging steps of the viscose process have been studied. A dissolving-grade pulp was used, and two mechanisms of degradation—oxidation and hydrolysis—were considered. Alkaline hydrolysis was relatively unimportant during the steeping, the major change in the DP distribution being a result of the much faster oxida-tive degradation. The extent of oxidation was determined by the solubility of oxygen in the alkali solution. Both oxidation and hydrolysis cause degradation during the aging of alkali crumb. Under the conditions used, hydrolysis was a slow, pseudo-first-order reaction, and oxidation a much faster zero-order reaction. Since there was a large difference in the rates of these reactions, the kinetics of degradation approached zero order.     

Application of 1H pulse n.m.r. to the determination of molecular and macromolecular phases in coals

¹H n.m.r. free-induction decay (FID), after single 90 ° pulse excitation has been studied for bituminous and subbituminous coals and after saturation with deuterated pyridine and sulphuric acid. FID signals were broken down into Gaussian and Lorentzian components and their initial amplitudes determined. The ratio of hydrogen atoms occuring in the mobile phase (HMPh) and in the immobile phase (HIPh) were calculated. The ratios, HMPh:HIPh, measured in the presence of pyridine-d₅ and D₂SO₄ delimit the range where the ratio of molecules:macromolecules occuring in coals can be found. The procedure described in this Paper can be used to estimate the total content of molecules (extractable and non-extractable) occuring in coals.     

Application of the Maxwell-Stefan approach to ion exchange in microporous materials. Batch process modelling

A model comprising external and intraparticle mass transfer resistances has been developed to describe ion exchange in microporous materials. The Maxwell-Stefan approach has been adopted due to their well documented advantages over Nernst-Planck relationships, particularly the facts of taking into account non-idealities, ion-ion and ion-solid interactions, and being easily applied to multicomponent systems.The model was tested with data available on literature, namely batch experiments on mercury (II) removal from aqueous solution using ETS-4 microporous titanosilicate (pore diameters between 3-4 Å). Calculated results point out it provides excellent fittings (AAD=4.93%; 44 data points) and exhibits fine predictive capability. Actually, the model is able to simulate ion exchange process with average deviations well inside the experimental accuracy (5-8%), using model parameters correlated from data measured under different operating conditions. This feature was analysed with three independent sets of data, and the average absolute deviations found increased only to 4.94%, 5.32%, and 7.72%. Such behaviour may be attributed to the sound physical principles of Maxwell-Stefan theory.The Nernst-Planck and the pseudo second-order kinetic models have been adopted for comparison. The Nernst-Planck based model provides higher deviation (AAD=5.57%) but offers good representations also; the last one is totally unable to describe solution concentration along time (AAD=60.93%), though it is one of the most applied equation in the field.     

A diverse approach for the solution of the isothermal multiphase flash problem. Application to vapor-liquid-liquid systems

The paper presents a novel approach for the solution of the isothermal multiphase flash problem with particular application to systems exhibiting liquid-liquid-vapor equilibria. The approach includes a rigorous method for thermodynamic stability analysis as a first step and an efficient phase identification procedure. The stability analysis, exercised only once, uses a modification of the Gibbs tangent plane criterion. The identification procedure implements the results of the stability test in a sequence of liquid-liquid and liquid-vapor calculations only till the phase configuration with a minimum Gibbs energy is determined. The efficiency and reliability of the proposed new method is illustrated by solving three typical problems encountered in enhanced oil recovery, natural gas processing and petrochemical industry.