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61.
Summary Four most frequently used presentation forms of the ECD response are described. Equations describing the dependence of the
sensitivity, linearity and minimum detectable concentration of the ECD working under constant frequency mode of operation
on the pulse period are derived from Wenthworth’s kinetic model for all four forms mentioned above. The forms presented are
compared on the basis of equations derived. Results of the calculations are given and some predictions are experimentally
tested for sulphur hexafluoride. Good agreement was found between the predicted and observed relationships.
Presented at the 15th International Symposium on Chromatography, Nürnberg, October 1984 相似文献
62.
Boris S. Krumgalz Rita Pogorelsky Kenneth S. Pitzer 《Journal of solution chemistry》1995,24(10):1025-1038
The ion interaction approach developed by Pitzer was used for the prediction of volumetric properties of mixed electrolyte solutions at 25°C based on parameters calculated from experimental data for single-solute electrolyte solutions. Such an approach was shown to be especially effective for application to the calculation of volumetric properties of natural hypersaline brines and of industrial electrolyte solutions of large complexity. The use of the latest recommended sets of volumetric ion interaction parameters for single electrolyte solutions and symmetrical mixing parameters for Na–K–Cl ion combinations considerably improved the precision of the density calculations of highly concentrated mixed electrolyte solutions and of various natural waters. 相似文献
63.
Summary A model of the mechanism for recognition of the D1 receptor has been developed. Conformational analysis for 10 agonists from diverse chemical families was carried out as a first step toward the characterization of the bioactive form. First, maximum structural overlap of the features common to all ligands allowed a simple identification of the candidate bioactive form for each ligand. At a second level of characterization, steric and electronic properties were computed for all accessible structures to analyze those properties that may modulate receptor recognition. 相似文献
64.
E. Miyoshi T. Iura Y. Sakai H. Tochihara S. Tanaka H. Mori 《Journal of Molecular Structure》2003,630(1-3):225-232
We investigated the interactions between the Si(111) surface and the Na, Mg, and Al atoms using cluster model calculations. Calculations were performed at levels of complete-active-space self-consistent-field (CASSCF) and multi-reference singly and doubly excited configuration interaction (MRSDCI) calculations using the model core potential method. Our calculations revealed that the most favorable sites of Na, Mg, and Al adsorption on Si(111) are on top (T1), bridge (B2), and 3-fold filled (T4) sites, respectively. The nature of chemical bonds between these metal atoms and the dangling bonds of the surface Si atoms are found to be essentially covalent. 相似文献
65.
Osmotic and activity coefficients in the aqueous quaternary system sodium chloride-potassium chloride-calcium chloride were derived from isopiestic measurements at 25°C. The isopiestic data were treated by the various procedures of Scatchard, Friedman, and Reilly, Wood, and Robinson. The results obtained showed good agreement with those obtained by pseudo-ternary transforms. Interaction parameters obtained indicated the preponderance of pairwise interactions. Excess Gibbs free energies of mixing were calculated. 相似文献
66.
Under steady-state conditions, the current equations of the second-order EC, ECE and DISPI reactions at microdisk, microspherical and microring electrodes are derived with the aid of the concept of the reaction layer. The conditions under which these equations would be valid are also discussed. Using these equations, methods to determine the kinetic parameters for the second-order EC, ECE and DISPI reactions are presented. The reduction of 2,6-diphenyl-pyrylium cation and oxidation of triphenylamine were investigated as examples of the second-order EC and ECE reactions. 相似文献
67.
Ab initio calculation of the 4-ClC6H4CH2Cl molecule was performed by the restricted Hartree-Fock method in the split valence 6–31 G* basis set with complete optimization of its geometry. Populations of p-orbitals of atoms of this molecule were analyzed.35Cl NQR frequencies and asymmetry parameters of the electric field gradient on35Cl nuclei were estimated on the basis of the populations of valent p-orbitals of CI atoms and their components. Good conformity with the experimental values was obtained when only less diffuse components of p-orbitals were used in calculations of populations.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 823–826, April, 1996. 相似文献
68.
《Surface and interface analysis : SIA》2006,38(9):1249-1251
Progression studies have been followed from Cu(111)‐ and Cu(100)Sn binaries to Cu(111)‐ and Cu(100)SnSb ternary‐alloy systems under the same experimental conditions. The segregation behaviour of Sn in the two orientations are explained. It is found that the kinetic segregation profiles of Sn in the ternary alloys shift to lower temperatures as compared to that in the binary. The Sn profile shift is mainly due to the decrease in the activation energy of Sn in the ternary systems. For a particular Cu orientation, the other segregation parameters that the Sn profiles depend on, like the pre‐exponential factor, segregation energy and the interaction coefficient, are found to be the same in the two systems. There is also a change in the equilibrium segregation profiles of Sn. In the ternary system, site competition between Sn and Sb causes the Sn to suffer exponential desegregation and eventual displacement from the surface. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
69.
Y.V. PatelP.H. Parsania 《European Polymer Journal》2002,38(9):1827-1835
Solution and solid-state properties of poly(R,R′,4,4′-cyclohexylidene diphenylene diphenyl-4,4′-disulfonate) (PS-6: R=R′=H; PS-7: R=CH3, R′=H; PS-8: R=R′=Cl; PS-9: R=CH3, R′=Cl and PS-10: R=R′=Br) have been determined and discussed in terms of nature of the substituents. Ultrasonic velocity (2 MHz) and acoustical parameters of PS-7 and PS-9 solutions in chloroform, 1,2-dichloroethane and tetrahydrofuran (THF) at 30, 35 and 40 °C have been evaluated to understand the effect of methyl and chlorine groups, concentration, and temperature on molecular interactions. The data are interpreted in light of solvent-polymer and polymer-polymer interactions. Predominant solvation is observed in THF system and the least in chloroform system at all three temperatures. The structural change is observed above 2%. Both the polymers possess structure-forming tendency and it is supported by positive values of Sn.The densities of PS-7 and PS-9 determined by floatation method are in excellent agreement with calculated values but those determined by specific volume method differ remarkably from calculated values due to solvation effect. PS-7 and PS-9 possess respectively tensile strength of 38.4 and 1.1 N/mm2; electric strength of 16.2 and 25.0 kV/mm and volume resistivity of 5.7×1016 and 1.0×1017Ωcm. The low tensile strength of PS-9 is due to low molecular weight, rigid and brittle nature of the polymer chains. PS-6 to PS-9 are thermally stable up to about 349-379 °C while PS-10 up to about 279 °C and involved two-step degradation. DTA thermograms indicated Tg at about 204-226 °C. High activation energy indicated rigid nature of the polymer chains and the positive magnitudes of ΔS* indicated less ordered transition state. The nature of the substituents (CH3, Cl and Br) affected thermal, mechanical and electrical properties. 相似文献
70.
Molecular parameters and retention characteristics of unsubstituted polyaromatic hydrocarbons in HPLC 总被引:1,自引:0,他引:1
Summary The present research studies the possibility of using the correlation dependence between molecular parameters of unsubstituted
polyaromatic hydrocarbons (PAH) and their retention in reversed-phase liquid chromatography to optimize the conditions for
the separation and identification of unknown peaks on the chromatograms of multicomponent mixtures. A linear correlation equation,
that takes the number and environment of the carbon atom in the PAH molecule into account as well as the differences in the
specific interactions of isomeric molecules with polar eluent, has been proposed. The adequacy of the proposed PAH retention
model was verified by comparing the calculated retention values with the experimental data. The possibility of identifying
unsubstituted PAH according to the number of carbon atoms of various types and according to the values of the molecules lengths
(calculated on the basis of the retention of these substances under different eluent compositions) was exemplified by various
chromatographic systems (reversed phase-eluent-PAH molecules). 相似文献