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1.
We have carried out a series of molecular-dynamics simulations of water-methanol mixtures containing either an ionic or a neutral atomic solute to investigate the effects of composition of the mixture on the diffusion of these solutes. Altogether, we have considered 17 different systems of varying composition ranging from pure water to pure methanol. The diffusion coefficients of ionic solutes are found to show nonideal behavior with variation of composition of the solvent mixture. The extent of nonideality of the solute diffusion is found to be similar to the nonideality that is observed for the diffusion and orientational relaxation of water and methanol molecules in these mixtures and is attributed to the enhanced stability of the hydrogen bonds and formation of interspecies complexes in the mixtures. The neutral solute shows characteristics of hydrophobic solvation and its diffusion decreases monotonically with increase of methanol concentration. The present simulation results are compared with those of experiments wherever available. 相似文献
2.
Kalyan Kali Sen Gupta Saroj Chandra Kumar Pratik Kumar Sen Amalendu Banerjee 《Reaction Kinetics and Catalysis Letters》1988,36(2):423-428
The kinetics of oxidation of methanol by bromate ion in hydrochloric acid medium has been investigated. A mechanism consistent with the experimental observations is suggested.
. , .相似文献
3.
JPC – Journal of Planar Chromatography – Modern TLC - The four new spray reagents (Benzoic acid and some of its parahaloderivatives) have been introduced. These reagents enable... 相似文献
4.
Amalendu Pal Harsh Kumar Ritu Maan Harish Kumar Sharma 《Journal of solution chemistry》2013,42(10):1988-2011
Densities and ultrasonic speeds have been measured over the whole composition range for binary liquid mixtures of dipropylene glycol dimethyl ether, CH3(OC3H6)2OCH3, with methyl acetate, ethyl acetate, and n-butyl acetate using an Anton Paar DSA 5000 M density and speed sound analyzer at T = (288.15, 293.15, 298.15, 303.15, and 308.15) K and atmospheric pressure in order to evaluate the behavior of these binaries. From these data excess the molar volume, $ V_{m}^{\text{E}} $ , and deviation in isentropic compressibility, ?κ S , have been calculated. These excess properties have been fitted with the Redlich–Kister type polynomial equation to get their coefficients and standard deviations which provide a base for discussing the forces operating in solutions. 相似文献
5.
6.
Amalendu Ghosh 《Chaos, solitons, and fractals》2011,44(8):647-650
We show that, if a 3-dimensional Kenmotsu metric is a Ricci soliton then it is of constant curvature −1 and the soliton is expanding. 相似文献
7.
Densities and speeds of sound have been measured for the binary mixtures of ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6] with ethylene glycol monoethyl ether (EGMEE), diethylene glycol monoethyl ether (Di-EGMEE), triethylene glycol monoethyl ether (Tri-EGMEE) over the whole composition range at atmospheric pressure. Experimental densities have been used to estimate excess molar volumes, VE. Changes in isentropic compressibility, Δκs have been estimated by using experimental speed of sound and density values. Excess properties were fitted to the Redlich-Kister polynomial equation to obtain the binary coefficients and the standard errors. The molecular scale interactions between ionic liquid and alkoxyalkanols have been investigated through 1H NMR spectroscopy. NMR chemical shifts for hydroxyl group of alkoxyalkanols and their deviations show hydrogen bonding interactions of varying strengths between ionic liquid and alkoxyalkanol in their binary mixtures. 相似文献
8.
Apparent molar adiabatic compressibilities (K?, s) of glycine, L-alanine, L-valine, and L-leucine have been determined in aqueous and mixed aqueous solutions of lactose (2 to 6 mass%) at T = (293.15, 298.15, 303.15, and 308.15) K. From these data partial molar adiabatic compressibilities at infinite dilution (K?, s0) have been evaluated to calculate corresponding transfer function. The transfer partial molar adiabatic compressibilities at infinite dilution (ΔK?, s0) are found to be positive. The decrease in the magnitude of transfer partial molar adiabatic compressibilities from glycine to L-leucine indicates the dominance of hydrophobic-hydrophobic interactions between the increasing side chains of amino acids. Also, the contributions of NH3+COO− , and CH2 groups have been calculated by the linear correlation of K?, s0 with number of carbon atoms in the alkyl chain of amino acids. 相似文献
9.
Molecular dynamics simulations of charged and neutral solutes in dimethyl sulfoxide (DMSO)-chloroform mixtures reveal pronounced nonideality in the solute diffusion with changes of composition of the mixtures. The diffusion coefficient of the anionic solute first decreases, passes through a minimum at DMSO mole fraction of about 0.50, and then increases to reach its value for pure DMSO. The diffusion coefficients of the cationic and neutral solutes are found to decrease with increase in DMSO content of the solvent mixture. The extent of nonideality in the diffusion and orientational relaxation of solvent molecules is found to be somewhat stronger than that in diffusion of the anionic solute in these mixtures. We have also calculated the relaxation of hydrogen bonds formed between DMSO and chloroform molecules. The lifetimes of DMSO-chloroform hydrogen bonds are found to increase monotonically with increase in DMSO concentration. The average number of hydrogen bonds and their average energies are also computed. It is found that an increase in DMSO concentration causes a decrease in the number of DMSO-chloroform hydrogen bonds per DMSO or chloroform molecules but increases the strength of these hydrogen bonds. 相似文献
10.
Densities (ρ) of glycine, L-alanine, and L-valine in aqueous solutions of MgCl2-6H2O (0.1-0.8 mol kg-1) have been measured at 288.15, and 308.15 K. Apparent molar volumes (V
φ), and limiting partial molar volumes (V
φ
0
) of each amino acid have been calculated. These data were combined with the earlier reportedV
φ
0
values of glycine, L-alanine, and L-valine in aqueous MgCl2·6H2O solutions at 298.15 K in order to describe the temperature dependence behaviour of partial molar quantities. Group contributions
to partial molar volumes have been determined for the amino acids. The trends of transfer volumes (△V
φ
0
) have been interpreted in terms of solute-cosolute interactions on the basis of a cosphere overlap model. Pair and triplet
interaction coefficients have also been calculated from transfer parameters. 相似文献