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951.
Many aspects of the behavior of surfactants have not been well understood due to the coupling of many different mechanisms.
Computer simulation is, therefore, attractive in the sense that it can explore the effect of different mechanisms separately.
In this paper, the shapes, structures and sizes of sodium dodecylbenzenesulfonate (SDBS) micelles under different concentrations
in an oil/water mixture were studied via molecular dynamics (MD) simulations using a simplified atomistic model which basically
maintains the hydrophile and lipophile properties of the surfactant molecules. Above the critical micellar concentration (cmc),
surfactant molecules aggregate spontaneously to form a wide variety of assemblies, from spherical to rodlike, wormlike and
bilayer micelles. Changes in their ratios of the principle moments of inertia (g1/g3, g2/g3) indicated the transition of micelle shapes at different concentrations. The aggregation number of micelle is found to have
a power-law dependence on surfactant concentration. 相似文献
952.
Frutos LM Castano O Andres JL Merchan M Acuna AU 《The Journal of chemical physics》2004,120(3):1208-1216
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion parameter gamma=(2g(2)/kappa(1))(1/2) in which g stands for the norm of the energy gradient in the PES of the acceptor triplet state and kappa(1) is a combination of vibrational force constants of the ground-state acceptor in the gradient direction. The application of the model to existing experimental data for the triplet energy transfer reaction to COT from a series of pi,pi(*) triplet donors, provides a detailed interpretation of the parameters that determine the transfer rate constant. In addition, the model shows that the observed decrease of the acceptor electronic excitation energy is due to thermal activation of C=C bond stretchings and C-C bond torsions, which collectively change the ground-state COT bent conformation (D(2d)) toward a planar triplet state (D(8h)). 相似文献
953.
A kinetic method is presented for the determination of 0.5–5 μg ml?1 gallium based on its activating effect on the copper(II)-catalyzed oxidation of 4,4′-dihydroxybenzophenone thiosemicarbazone by hydrogen peroxide. The reaction is monitored spectrophotometrically at 415 nm. Two sets of reaction conditions are established; one for the direct determination of gallium, and another, in which indium affects the gallium response, for determination of indium. Mixtures of these cations can be determined at μg ml?1 levels and in gallium/indium ratios from 7.5:1 to 1:1.6, with an accuracy and precision of ca. 4.5%. 相似文献
954.
Zinc(II) and mercury(II) complexes were prepared by reacting isatin-3-thiosemicarbazone (ISTSCH) with zinc(II) acetate or mercury(II) bromide. The complexes were characterized by IR, Raman, diffuse reflectance, 1H and 13C NMR spectra and elemental analysis. Tetrahedral structures for Zn(ISTSC)2 and Hg(ISTSCH)Br2 are suggested. 相似文献
955.
John N. Low Antonio Quesada Antonio Marchal Manuel Melguizo Manuel Nogueras Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o289-o294
Molecules of 2‐amino‐4,6‐dimethoxypyrimidine, C6H9N3O2, (I), are linked by two N—H?N hydrogen bonds [H?N 2.23 and 2.50 Å, N?N 3.106 (2) and 3.261 (2) Å, and N—H?N 171 and 145°] into a chain of fused rings, where alternate rings are generated by centres of inversion and twofold rotation axes. Adjacent chains are linked by aromatic π–π‐stacking interactions to form a three‐dimensional framework. In 2‐benzylamino‐4,6‐bis(benzyloxy)pyrimidine, C25H23N3O2, (II), the molecules are linked into centrosymmetric R(8) dimers by paired N—H?N hydrogen bonds [H?N 2.13 Å, N?N 2.997 (2) Å and N—H?N 170°]. Molecules of 2‐amino‐4,6‐bis(N‐pyrrolidino)pyrimidine, C12H19N5, (III), are linked by two N—H?N hydrogen bonds [H?N 2.34 and 2.38 Å, N?N 3.186 (2) and 3.254 (2) Å, and N—H?N 163 and 170°] into a chain of fused rings similar to that in (I). 相似文献
956.
Rakesh?Kumar?MahajanEmail author Jyoti?Chawla Mandeep?Singh?BakshiEmail author 《Colloid and polymer science》2004,282(10):1165-1168
Cloud point (CP) measurements of Tween 20 and Tween 80 were carried out in the presence of various glycol oligomers and triblock polymers (TBP). The cloud points of both Tween 20 and 80 decrease in the presence of both types of additives. Among the glycol oligomeric additives, ethylene glycol monobutyl ether was found to reduce the CP maximum. An increase in the repeating units of polymeric glycol additives leads to a decrease in CP. Reduction in the CP in the presence of TBP depends upon the increase in hydrophobic/hydrophilic ratio among the polypropylene to polyethylene units. 相似文献
957.
Paints and coatings are frequently encountered as types of materials that are submitted to forensic science laboratories as a result of trace evidence transfers. The aim of this study was to develop a method to complement the commonly used techniques in a forensic laboratory in order to better characterize these samples for forensic purposes. A laser ablation method has been used to simultaneously sample several layers directly prior to introduction into an inductively coupled plasma-mass spectrometer for the detection and quantification of the trace metals present in the layer(s). Time-resolved analysis plots displaying the elemental response and quantification of selected metals are compared to associate/discriminate paint samples. Matrix-matched standards were successfully incorporated into the analysis scheme for quantification of lead in the solid paint samples. Preparation of new matrix-matched standards for quantification of additional elements developed for this study are also presented. A sample set of eighteen (18) survey automotive paint samples have been analyzed with the developed method in order to determine the utility of LA-ICP-MS for trace element analysis of paints. 相似文献
958.
Barrett B Borek-Dohalský V Fejt P Vaingátová S Huclová J Nemec B Jelínek I 《Analytical and bioanalytical chemistry》2005,383(2):210-217
A validated, highly sensitive, and selective HPLC method with MS–MS detection has been developed for quantitative determination
of azithromycin (AZI) in human Na2EDTA plasma. Roxithromycin (ROX) was used as internal standard. Human plasma containing AZI and internal standard was ultrafiltered
through Centrifree Micropartition devices and the concentration of AZI was determined by isocratic HPLC–MS–MS. Multiple reaction
monitoring mode (MRM) was used for MS–MS detection. The calibration plot was linear in the concentration range 2.55–551.43 ng mL−1. Inter-day and Intra-day precision and accuracy of the proposed method were characterized by R.S.D and percentage deviation,
respectively; both were less than 8%. Limit of quantification was 2.55 ng mL−1. The proposed method was used to determine the pharmacokinetic profile of AZI (250-mg tablets). 相似文献
959.
A quantitative analysis method for penicillins including ampicillin (AmP), benzyl penicillin (BP), oxacillin (OA) and amoxycillin (AmO) is proposed that makes use of the totally internally reflected resonance light scattering (TIR-RLS) signal from the penicillin at the H2O/CCl4 interface in the presence of cetyltrimethylammonium bromide (CTMAB), and enables the pharmacokinetics of penicillin taken orally and excreted through urine to be monitored. Penicillin is coadsorbed with CTMAB at the H2O/CCl4 interface in neutral solution, resulting in the formation of ion associates that display greatly enhanced TIR-RLS signals (maximum at 368–372 nm). This enhanced TIR-RLS intensity was found to be proportional to the penicillin concentration over the range 0.2×10–6 to 2.2×10–6 mol L–1, with limits of determination (3) of 5.0×10–8 to 7.0×10–8 mol L–1. Pharmacokinetics studies performed using the present method show that the excretion of orally-taken ampicillin through urine has a half-time of 1.05 h and an excremental quantum over 8 h of 49.3%, respectively. 相似文献
960.
The structure, vibrational spectra and electronic properties of the neutral, singly and doubly charged C52 fullerenes were studied by means of the Hartree-Fock method and density functional theory. Different isomers were considered, in particular those with the lowest possible number (five or six) of adjacent pentagons, and an isomer with a four-atom ring. For neutral and singly charged species, the most stable isomer is that with the lowest number of adjacent pentagons, namely five. However, for C(52)2+, the most stable structure has six adjacent pentagons. This finding, which contradicts the pentagon adjacency penalty rule, is a consequence of complete filling of the HOMO pi shell and the near-perfect sphericity of the most stable isomer. The simulated vibrational spectra show important differences in the positions and intensities of the vibrations for the different isomers. 相似文献