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11.
Ultrasonic absorption measurements have been carried out in aqueous solutions of Bu4NCl, Bu4NBr, Bu4NI, Me4NCl, and LiCl in 2-propanol over the frequency range 15–250 MHz. A single relaxation frequency was observed for each system. All the data were found to be consistent with a 2-step association mechanism in which the rate-determining step was the diffusion of the ions to form a solventseparated ion pair, followed by rapid desolvation to form the contact ion pair. Measured association rate constants were very nearly those predicted for a diffusion-controlled process. 相似文献
12.
The flux of tetrabutylammonium nitrate (Bu4 NNO3) across a liquid membrane of n-heptyl cyanide varies with the salt concentrations in dilute solution, but with the concentration squared in more concentrated solution. The results are consistent with a mechanism which includes parallel diffusion of ions and ion pairs. This type of behavior, which will be common in homogeneous membranes of low dielectric constant, is a form of facilitated diffusion in which the salt acts as its own carrier. 相似文献
13.
A commercially available photometric titration apparatus has been used for the determination ofAl, Ba, Bi, Ca, Cd, Co, Mg, Mn, Ni and Zn in the 4-20 mug range and of Hg in the 16-32 mug range. Pooled standard deviations (32 determinations) of between 0.09 and 0.15 mug were found for all the metals except Ba (0.20 mug) and Hg (0.44 mug, 24 determinations). 相似文献
14.
S. Shanaka Paranahewage Cassidy S. Gierhart Christopher J. Fennell 《Journal of computer-aided molecular design》2016,30(11):1059-1065
Alchemical transformation of solutes using classical fixed-charge force fields is a popular strategy for assessing the free energy of transfer in different environments. Accurate estimations of transfer between phases with significantly different polarities can be difficult because of the static nature of the force fields. Here, we report on an application of such calculations in the SAMPL5 experiment that also involves an effort in balancing solute and solvent interactions via their expected static dielectric constants. This strategy performs well with respect to predictive accuracy and correlation with unknown experimental values. We follow this by performing a series of retrospective investigations which highlight the potential importance of proper balancing in these systems, and we use a null hypothesis analysis to explore potential biases in the comparisons with experiment. The collective findings indicate that considerations of force field compatibility through dielectric behavior is a potential strategy for future improvements in transfer processes between disparate environments. 相似文献
15.
16.
The diffusion coefficients of a series of symmetrical tetraalkyltins (tetramethyltin, tetraethyltin, tetrapropyltin, tetrabutyltin, tetradodecyltin) of the gases argon, krypton, xenon, methane, and tetramethylmethane and of carbon tetrachloride and tetraethylmethane in hexane, decane, and tetradecane at 25°C have been determined using the Taylor dispersion technique. Diffusion coefficients for the gases in acetone, 2-propanol, 1-butanol, and 1-octanol were also determined. Deviations from the predictions of Stokes' law were found to be large, and the magnitude of the deviation can be directly related to solute size. The predictions of the Hubbard-Onsager equation were tested using the diffusion data. 相似文献
17.
Studies on ionic association in hydrogen-bonding solvents including water, aliphatic alcohols, fluorinated alcohols, formamide, ethylene glycol, and propanol-acetone mixtures are compared. Data were derived from measurements of conductivity, ultrasonic absorption, and viscosity of electrolyte solutions and diffusion of nonelectrolytes. It is concluded that electrolyte solvents can be divided into three categories according to whether they solvate effectively cations only, anions only, or both cations and anions. Water and most other hydrogenbonding solvents constitute the third class, a group in which patterns of ionic aggregation are very similar. Fluorinated alcohols belong to the second class, showing significantly different ion-pairing behavior.This paper was presented at the symposium, The Physical Chemistry of Aqueous Systems, held at the University of Pittsburgh, Pittsburgh, Pennsylvania, June 12–14, 1972, in honor of the 70th birthday of Professor H. S. Frank. 相似文献
18.
D. Fennell Evans Ralph DePalma John Nadas John Thomas 《Journal of solution chemistry》1972,1(4):377-386
The conductance of aqueous solutions of sodium glycodeoxycholate and sodium taurodeoxycholate displays a complex concentration dependence (0–0.5 C) with a maximum and minimum occurring in dilute solutions. This behavior can be related to physiologic concentrations observed in hepatic and gallbladder bile and interpreted in terms of anion dimerization and ultimately micellization. The addition of lecithin in 1:2 or 1:5 molar ratios results in micellization at lower concentration, disappearance of the maximum and minimum in the conductance curve, and a decrease in the total conductance. 相似文献
19.
Methods for the determination of cobalt, manganese or nickel in samples of organometallic compounds weighing 30-100 mug have been developed. Spectrophotometric determination following digestion with nitric and sulphuric acids in a sealed tube is recommended, all results obtained from the analysis of standard compounds being within +/-0.4% absolute error. Digestion in an open tube with perchloric and sulphuric acids gives slightly low results for cobalt and nickel compounds and is inappropriate for manganese compounds. 相似文献
20.
We report here a test of the Semi-Explicit Assembly (SEA) model in the solvation free energy category of the SAMPL3 blind prediction event (summer 2011). We tested how dependent the SEA results are on the chosen force field by performing calculations with both the General Amber and OPLS force fields. We compared our SEA results with full molecular dynamics simulations in explicit solvent. Of the 20 submissions, our SEA/OPLS results gave the second smallest RMS errors in free energies compared to experiments. SEA gives results that are very similar to those of its underlying force field and explicit solvent model. Hence, while the SEA water modeling approach is much faster than explicit solvent simulations, its predictions appear to be just as accurate. 相似文献