溶液中表面活性剂临界胶束浓度降低措施的研究进展

表面活性剂增效技术是近期发展起来并被认为是可对污染地下水进行有效修复的技术之一,但为避免引起新的污染,需控制其投放剂量。综述了通过表面活性剂的优化匹配及水化学组分调节等方式降低表面活性剂的临界胶束浓度,进而实现减少表面活性剂投放量的研究进展,指出其存在的问题,展望其发展前景。     

人工神经网络预测阴离子表面活性剂的临界胶束浓度

根据定量结构-性能关系原理,利用人工神经网络模型,采用Wn、S和Sn三种拓扑指数描述阴离子表面活性剂的分子结构并作为网络输入,预测阴离子表面活性剂的临界胶束浓度。确定了网络参数,利用43组数据对网络进行训练和预测,并与文献值进行了比较。结果表明,预测精度较高,说明人工神经网络方法具有很好的预测能力。     

On the measurement of critical micelle concentrations of pure and technical-grade nonionic surfactants

The critical micelle concentrations (CMC) of nine commercial nonionic surfactants (Tween 20, 22, 40, 60, and 80; Triton X-100; Brij 35, 58, and 78) and two pure nonionics [C₁₂(EO)₅ and C₁₂(EO)₈] were determined by surface tension and dye micellization methods. Commercially available nonionic surfactants (technical grade) usually contain impurities and have a broad molecular weight distribution owing to the degree of ethoxylation. It was shown that the surface tension method (Wilhelmy plate) is very sensitive to the presence of impurities. Much lower CMC values were obtained with the surface tension method than with the dye micellization method (up to 6.5 times for Tween 22). In the presence of highly surfaceactive impurities, the air/liquid interface is already saturated at concentrations well below the true CMC, leading to a wrong interpretation of the break in the curve of surface tension (γ) vs. concentration of nonionic surfactant (log C). The actual onset of micellization happens at higher concentrations, as measured by the dye micellization method. Furthermore, it was shown that when a commercial surfactant sample (Tween 20) is subjected to foam fractionation, thereby removing species with higher surface activity, the sample yields almost the same CMC values as measured by surface tension and dye micellization methods. It was found that for monodisperse pure nonionic surfactants, both CMC determination methods yield the same results. Therefore, this study indicates that precaution should be taken when determining the CMC of commercial nonionic surfactants by the surface tension method, as it indicates the surface concentration of all surface-active species at the surface only, whereas the dye method indicates the presence of micelles in the bulk solution.     

Response Surface Optimization of the Critical Media Components for the Production of Surfactin

Optimization of the fermentation media for maximization of surfactin production was carried out. The carbon source (glucose), the nitrogen source (ammonium nitrate) and the mineral salts ferrous and manganous sulphates were the critical components of the medium optimized. A 2⁴ full factorial central composite experimental design followed by multi-stage Monte-Carlo optimization was used in the design of experiments and in the analysis of results. This procedure limited the number of actual experiments performed while allowing for possible interactions between the four components. The optimum values for the tested variables for the maximal production of surfactin were (in g dm⁻³): glucose = 36·5; NH₄NO₃ = 4·5; FeSO₄ = 4×10⁻³ and MnSO₄ = 27·5 ×10⁻². Relative surfactant concentrations were expressed as the reciprocal of the critical micelle concentration (CMC⁻¹) and the maximum predicted yield of surfactin in terms of CMC⁻¹ was 45·5. © 1997 SCI.     

Poisson parameters of antimicrobial activity: a quantitative structure-activity approach

A contingency of observed antimicrobial activities measured for several compounds vs. a series of bacteria was analyzed. A factor analysis revealed the existence of a certain probability distribution function of the antimicrobial activity. A quantitative structure-activity relationship analysis for the overall antimicrobial ability was conducted using the population statistics associated with identified probability distribution function. The antimicrobial activity proved to follow the Poisson distribution if just one factor varies (such as chemical compound or bacteria). The Poisson parameter estimating antimicrobial effect, giving both mean and variance of the antimicrobial activity, was used to develop structure-activity models describing the effect of compounds on bacteria and fungi species. Two approaches were employed to obtain the models, and for every approach, a model was selected, further investigated and found to be statistically significant. The best predictive model for antimicrobial effect on bacteria and fungi species was identified using graphical representation of observed vs. calculated values as well as several predictive power parameters.     

Surface Activity of Monomeric and Polymeric (3-alkyloxy aniline) Surfactants

ABSTRACT

The adsorption and micellization processes of 3-alkyloxy aniline namely [3-decyloxy aniline (C10M), 3-dodecyloxy aniline (C12M) and 3-cetyloxy aniline (C16M)] and their polymers [C10P, C12P and C16P] have been investigated using surface tension (γ) measurements at different temperatures. The synthesized monomers and polymers have been characterized by IR and elemental analysis. The surface and thermodynamic parameters of these monomeric and polymeric surfactants are investigated. The results show that the critical micelle concentration (CMC) of the polymeric surfactants is lower than that of monomers. The CMC values decreases as the hydrophobic chain lengthens for both monomeric and polymeric surfactants. The surface parameters show the ability of monomeric and polymeric surfactants to adsorb at the air/water interface and decrease the surface tension. The thermodynamic parameters reveal that the micellization process is spontaneous for all investigated surfactants. The specific conductance measurements show that the specific conductance increases with increasing chain length of the substituted alkyl groups, the synthesized polymeric surfactants have higher values of specific conductance than the corresponding monomers and the specific conductance increases with rising solution temperature.     

苯酚和苯胺类化合物对大型蚤毒性的QSAR

基于DFT-B3LYP方法在6-311G**基组水平上计算获得了36种苯酚和苯胺类化合物的量化和理化参数,采用最佳变量子集回归方法,建立苯酚和苯胺类化合物对大型蚤毒性与上述描述符参数的定量构效关系。结果表明所建三变量模型具有良好的预报能力和稳健性,化合物次最低空轨道能愈小,毒性愈大;化合物疏水性愈强,毒性愈大;化合物偶极距愈小,毒性愈强。     

Tuning the particle size and charge density of the crosslinked polystyrene particles

We report the synthesis of charged spherical colloidal particles of poly [styrene‐(co‐2‐propene sulfonic acid)] crosslinked with divinylbenzene by emulsion polymerization. The effects of concentration of both the emulsifier and initiator on the polymerization, particle size, and charge density are studied. The particle size is found to be dependent on both the emulsifier and initiator concentration and their power dependencies are different. Below critical micelle concentration (CMC), the particle size varies significantly within a small range of emulsifier concentration. In contrast, particle size decrease is not very pronounced at the heterogeneous (micellar) particle nucleation regime where the emulsifier concentration is well above of the CMC. The power dependencies of the number of particles on surfactant concentration are explained in the light of conversion–time profile of the polymerization. The surface charge density of the colloidal particles also varies with both the emulsifier and initiator concentration. Both the particle size and charge density show an inverse relation with the molecular weight of the polymer. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

2-苯基吲哚衍生物的结构表达及其与雌激素受体相对亲和力的估计与预测

根据原子类型分类,采用分子电性距离矢量,对2 苯基吲哚衍生物完成了参数化表达,并依据定量结构活性关系,结合雌激素受体的相对亲和力,建立了多元线性回归模型,取得良好的效果,当样本数分别为36和32时,多参数模型相关系数分别达0 926和0 944。采用逐步回归对变量进行选择后,所建立的少参数模型其相关系数分别为0 926和0 940。采用留一法交互检验的结果分别为RCV=0 872和RCV=0 826。结果表明所建立的模型具有良好的稳定性和预测能力。     

A correlation for the estimation of critical micellization concentrations and temperatures of polyols in aqueous solutions

An empirical correlation is presented for the estimation of critical micellization concentrations (CMC) and critical micellization temperatures (CMT) for poly(ethylene oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) copolymers in aqueous solutions. The CMC and CMT are expressed as a function of the polyol molecular weight, composition, and temperature (for CMC determination) or concentration (in the case of CMT). The correlation was developed from experimental CMT data for a set of 12 polyols that covered a wide range of molecular weights (2900–14600) and poly(ethylene oxide) contents (30–80 wt%) and is based on a simple expression for the standard free energy of micellization. Such a correlation should be useful to practitioners of the field as it allows easy prediction of CMC and CMT for a wide range of polyols with a minimal number of input parameters.     

COMPACT: a structural approach to the modelling of cytochromes P450 and their interactions with xenobiotics

An overview of the COMPACT method for evaluating potential toxicity mediated by cytochrome P450 enzymes is presented. Particular aspects of P450s are described, together with details of QSARs and homology modelling of mammalian P450s associated with foreign compound metabolism. © 2001 Society of Chemical Industry     

Self-assembly behavior of polymer-assisted clays

Layered silicate clays are natural crystallites that are well recognized for their practical uses, but little is known about their self-assembly behavior. In this review, we summarize the recent literature on clay interactions with organic polymers as well as clay self-assembly with organic involvement. We place emphasis on two aspects of these non-covalent interactions: first, plate-like clays can have a considerable impact on polymer properties such as hydrogels and clay films, and also on the encapsulation of bio-molecules. Second, through ionic intercalation with polymeric amine-salts, the clay layered structure units can be modified and enabled to self-assemble into ordered arrays such as rod-, dendrite-, and fiber-like microstructures. The silicate self-assembled morphologies such as worm-like and hollow microspheres were obtained in epoxy matrices and during spray drying, respectively. A mechanism was proposed for the clay self-assembly in two orientations, platelet face-to-face (ionic attraction) and edge-to-edge (organic hydrophobic effect). Further, the layered clays after the exfoliation into random platelets (1 nm in thickness) had strong propensity toward self-piling without any organic influence. Formation of lengthy rods or fibrils up to 5 μm in length and their hierarchical transformation under transmission electron microscope (TEM) electron beam bombardment and ultrasonication were observed. The clay thin-platelet geometric shape and surface ionic charge are two important parameters for the self-assembling tendency. The high surface of clay platelet has a significant impact on polymer interactions and drives the self-organization of inorganic-organic structures.     

ATRP in the design of functional materials for biomedical applications

Atom Transfer Radical Polymerization (ATRP) is an effective technique for the design and preparation of multifunctional, nanostructured materials for a variety of applications in biology and medicine. ATRP enables precise control over macromolecular structure, order, and functionality, which are important considerations for emerging biomedical designs. This article reviews recent advances in the preparation of polymer-based nanomaterials using ATRP, including polymer bioconjugates, block copolymer-based drug delivery systems, cross-linked microgels/nanogels, diagnostic and imaging platforms, tissue engineering hydrogels, and degradable polymers. It is envisioned that precise engineering at the molecular level will translate to tailored macroscopic physical properties, thus enabling control of the key elements for realized biomedical applications.