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91.
The geometrical and energetical parameters of hydrogen fluoride and hydrogen chloride crystals are calculated using the periodic Hartree–Fock method with 6-31G and 6-31G(d,p) basis sets. The comparison of the stabilisation energies reveals that HCl crystals are about 75% less stable than HF crystals. The activation energy for collective proton movements are computed and discussed in view of data of isolated infinite chains. The barriers of 13.1 and 40.0 kcal mol−1 at 6-31G(d,p) level are found for HF and HCl crystals. 相似文献
92.
R. Parthasarathy Ravi V. Prasad P. R. Sarode K. J. Rao 《Journal of Chemical Sciences》1982,91(3):201-205
The exafs of Co2+ has been studied in rare earth cobaltites and in sulphate and borate glasses. It has been found that the environment of Co2+ ions is very similar in these cases. It appears feasible to study local structures in glasses using probe ion exafs.
Communication No. 151 from the Solid State and Structural Chemistry Unit. 相似文献
93.
A need for an elaboration of the methods for synthesis and characterization of activated carbons with a requisite porous structure has existed for a long time. One of the methods giving possibility for creating controlled mesopore and micropore structures deals with the steam gasification of various carbon materials. In this work the effects of calcium catalyst on the catalytic steam gasification of active carbons from plum stones and porous polymers are presented. Determination of micropores capacity and specific adsorption in mesopores have been performed by means of the
s
method, but adsorption on the heterogeneous solids was described by the integral equation with various local isotherms. This equation has been solved by the regularization method. Based on this method the changes in structural parameters of active carbons depending on the amount of calcium catalyst were estimated.Nomenclature
d
width of slit-like micropore
-
F(x)
distribution function of the half-width
-
p
vapor pressure of sorbate
-
p/p
N
relative pressure
- PSAC
Plum Stone Active Carbon
-
average pore radius, nm
-
S
1
relative limit of the validity of experimental point on the adsorption isotherm in the computations by means of regularization method
- SAC
Synthetic Active Carbon
-
S
BET
specific surface area calculated by means of BET method, m2/g
-
S
mes
mesopore surface area, m2/g
-
S
mic
micropore surface area, m2/g
-
T
absolute temperature, K
-
V
mes
sorption capacity of mesopores, cm3/g
-
V
mic
sorption capacity of micropores, cm3/g
-
V
p
sorption capacity of pores, cm3/g
- w/w
weight in weight concentration
-
x
half-width of slit-like micropore, nm
-
x
1
maximum of half-width of micropore slit, nm
-
average half-width of slit-like micropore, nm
-
X
min-X
max
integration limits of thex
Greek Letters Greek Letters
variance of average half-width of slit-like micropore, nm2
-
local relative filling of micropores
-
total relative filling of micropores 相似文献
94.
The nano-ZnFe2O4/TiO2 films possess the functions of desulfurization and degradation for organic pollutants. The sols of ZnFe2O4/TiO2 were prepared by sol-gel method and coated on glass and porous ceramic by vertical coating and dipping-lift processes, respectively, and the samples were obtained after drying and sintering. The composition, appearance, absorption spectrum of the films, and the influence of the film on porous ceramic performances were analyzed using SEM, AFM, UV-Vis spectrometer, and mercury porosimeter, respectively, to determine the operation parameters of the multifunction porous ceramic elements for gas-purification. 相似文献
95.
By using a chiral molecular motor as a dopant in a cholesteric liquid‐crystalline film, fully reversible control of the reflection color of this film across the entire visible spectrum is possible. The large difference in helical twisting power between the two isomeric forms of the motor allows efficient light‐ and heat‐induced switching of the helicity of the cholesteric liquid‐crystal superstructure. 相似文献
96.
97.
Ben-zhong Tang Xiang-xing Kong Xin-de Feng Department of Chemistry Hong Kong University of Science & Technology Clear Water Bay Kowloon Hong Kong China Department of Polymer Science & Engineering College of Chemistry Peking University Beijing China 《高分子科学》1999,(3):289-294
A new liquid crystalline polyacetylene containing a phenyl benzoate mesogen (5) is synthesized,whose mesomorphic properties are found to be easily "tunab1e" by simple mechanical perturbation. Thepolymerization of 10- [ 4 - (4' -methoxyphenoxycarbonyl )phenoxycarbonyl] - 1 -decyne (4 ) in itiated by theWCl_6-Ph_4Sn/dioxane complex yields polymer 5 with a M_w of 28400. The molecular structure of 5 ischaracterized by NMR, IR, and UV spectroscopy and its liquid crystalline behavior is investigated by DSC,POM, and XRD analysis. Upon mechanical perturbation, 5 exhibits unusual agitation-induced high-strengthdisclinations, shear-induced inversion walls, and solidification-induced banded textures. Such phenomenahave been observed in the main-chain liquid crystalline polymers with rigid backbones, but have seldom beenreported for the side-chain liquid crystalline polymers with flexible backbones, suggesting that the rigidpolyacetylene backbone of 5 plays a constructive role in inducing the novel molecular alignments. 相似文献
98.
M. V. Kirov 《Journal of Structural Chemistry》2003,44(3):420-428
A nanostructural approach to analysis of proton ordering in gas hydrate cages has been worked out within the framework of the topological model of strong and weak H-bonds. The approach involves rejection of the periodic boundary conditions, decomposition of the H-bond net into spherical layers, and two-dimensional drawing of the structure of spherical (spheroidal) fragments in the form of conjugate Schlegel diagrams. To analyze proton ordering in the spherical fragments composed of gas hydrate voids, we used the simulated annealing procedure and the correlation extension method proposed earlier. 相似文献
99.
Jijun Qiu Weidong Yu Xiangdong Gao Xiaomin Li 《Journal of Sol-Gel Science and Technology》2007,44(3):235-239
Ordered porous TiO2 films, including TiO2 nanotube arrays, are fabricated by a sol-gel dip-coating approach via ZnO nanorod templates obtained from aqueous solution
approach. The results indicate that the morphologies of ordered porous TiO2 films have been great affected by the sol-gel dip-coating cycle number. Open-ended TiO2 nanotube arrays can be obtained in optimum dip-coating cycle numbers. The TiO2 nanotubes with the inner diameter matching well with the diameters of ZnO nanorods, are well assembled and separate each
other. When the cycle number is less than this optimum value, no intact porous TiO2 film can be obtained. As the cycle number is larger than this optimum value, an ordered porous TiO2 film with many throughout holes is formed. The evolutive mechanism of ordered porous TiO2 films is proposed. 相似文献
100.
Alexander Kane Ren-Fan Shao Joseph E Maclennan Lixing Wang David M Walba Noel A Clark 《Chemphyschem》2007,8(1):170-174
We demonstrate, both theoretically and experimentally, that it is possible to use an electric field to drive the formation of macroscopic chiral (conglomerate) domains from an initially homogeneous fluid racemate. Field-induced segregation is exhibited in a fluid smectic liquid-crystal phase of a racemic mesogen, wherein enantiomerically-enriched domains are readily identifiable by their chiral electro-optical response. The sharp field-generated boundaries that form between opposite-handed domains broaden by diffusion in the absence of field, but reform rapidly if the field is switched on again, providing unambiguous evidence for the field-driven physical separation of enantiomers. A mean-field model successfully describes the steady-state and the dynamic evolution of conglomerate formation. 相似文献