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871.
Phase transition of polycarbonate in blends with liquid crystal 总被引:1,自引:0,他引:1
M. Mucha 《Colloid and polymer science》1991,269(1):7-10
Phase transition temperatures of polycarbonate film consisting of micron-sized liquid crystalline droplets were investigated using differential scanning calorimetry (DSC) and thermo-optical analysis (TOA) methods. Both a decrease in (T
g
) and (T
m
) of the polycarbonate with an increase of liquid crystal (LC) content in the sample were observed. The decrease ofT
g
is related to the plastifying effect of a low molecular weight LC substance remaining soluble in the polycarbonate matrix. A fraction of the liquid crystal contained in the droplets was estimated on the basis of theT
g
decrease. 相似文献
872.
In this paper we have reviewed the theoretical framework of the coupled-cluster (cc) based linear response model as a tool
for directly calculating energy differences of spectroscopic interest like excitation energy (ee), ionisation potential (ip)
or electron affinity (ea). In this model, the ground state of a many-electron system is described as in a coupled cluster
theory for closed shells. The electronic ground state is supposed to interact with an external photon field of frequencyw, and the poles of the linear response function as a function ofw furnish with the elementary excitations of the system. Depending on the general form of the coupling term chosen, appropriate
difference energies like ee, ip or EA may be generated. Pertinent derivations of the general working equations are reviewed,
and specific details as well as approximations for ee, ip or ea are indicated. It is shown that the theory bears a close resemblance
to the equation of motion (eom) method but is superior to the latter in that the ground state correlation is taken to all orders and may be looked upon
as essentially a variant of renormalisedtda. A perturbative analysis elucidating the underlying perturbative structure of the formulation is also given which reveals
that the theory has a hybrid structure: the correlation terms are treated akin to an open shellmbpt, while the relaxation terms are treated akin to a Green function theory. A critique of the methodvis-a-vis other cc-based approaches for difference energies forms the concluding part of our review. 相似文献
873.
874.
溶胶-凝胶法制备还原态K-Co-Mo催化剂的合成醇性能 总被引:2,自引:1,他引:2
应用溶胶-凝胶法制备了还原态K-Co-Mo催化剂, 比较了不同的组分和不同的反应条件对合成醇性能的影响。实验结果表明,适量钾和钴助剂的添加能显著提高催化剂合成醇的性能,尤其是提高了C2+醇的选择性。此外,反应温度、压力以及空速对合成醇影响明显,升高温度可以提高催化反应中低碳醇的收率,但选择性下降;增加压力和空速可以提高低碳醇的收率和选择性,对合成低碳醇有利。在230 ℃,6.0 MPa,14 400 h-1条件下,催化剂合成低碳醇的收率为375.4 g/kg·h,选择性为70.2%,C1OH/C2+OH为0.48。 相似文献
875.
M.E. Kletskii A.A. Millov A.V. Metelitsa M.I. Knyazhansky 《Journal of photochemistry and photobiology. A, Chemistry》1997,110(3):857-270
The mechanism of light-induced transformation in the salicylideneaniline molecule was studied by semiempirical PM3 calculations. The structures and energies of the minima and saddle points (transition states) on the S0, S1 and T1 potential energy hypersurfaces (PESs) were obtained, together with the gradient lines on the PESs. The structure-energy scheme was compared with the experimental findings. According to the results obtained, the following principle processes are observed: fast S1 excited state intramolecular proton transfer (ESIPT), followed by typical ESIPT fluorescence; the formation of two S1 twisted intramolecular charge transfer (TICT) structures which quench the ESIPT fluorescence; the diabatic formation of two ground state metastable coloured “post-TICT” structures responsible for photochromism. 相似文献
876.
A. V. Tvardovskii A. A. Fomkin Yu. I. Tarasevich I. G. Polyakova V. V. Serpinskii I. M. Guseva 《Russian Chemical Bulletin》1992,41(1):23-28
Deformations of Na, Ca, and Ba vermiculites upon sorption of water vapor have been determined by a dilatometric method. Sequential stages in the hydration of interlayer exchange cations have been identified. The experimental results have been compared with data obtained in studies using adsorptive, calorimetric, and x-ray methods.Institute of Physical Chemistry, Russian Academy of Sciences, 117915 Moscow. Institute of Colloid Chemistry and the Chemistry of Water, Academy of Sciences of the Ukraine, Kiev. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 1, pp. 34–39, January, 1992. 相似文献
877.
热动力学的研究 X. 一级反应的热谱峰高法 总被引:1,自引:0,他引:1
本文根据一级反应的热谱曲线方程、建立了速度常数的一种新算法。这种新方法,只需要热谱曲线在各个特征时刻的峰高,而不需要任何峰面积,即可算得反应体系的无量纲参数和速度常数,称为一级反应的热谱峰高法。 相似文献
878.
Gary W. Schnuelle S. Swaminathan David L. Beveridge 《Theoretical chemistry accounts》1978,48(1):17-27
A theoretical study of ion hydration using the statistical thermodynamic supermolecule-continuum method is described. The cell and shell methods are used for configurational averaging. Enthalpies, free energies and entropies are calculated for Li+, Na+, K+, F– and Cl– each four coordinated with water. The results are in reasonable accord with experiment. A comparison of the site method, cell method and shell method results is presented. The supermolecule-continuum approach to solvent effects seems to be capable of accommodating essential features for the calculation of solvation energy and solvent effects on structure and properties. 相似文献
879.
Stefano Vecchio Alessia Catalani Vanessa Rossi Mauro Tomassetti 《Thermochimica Acta》2004,420(1-2):99-104
The thermal behaviour of acetanilide (Ac) and two of its analogues, namely the para-ethoxyacetanilide (p-Eto Ac) and the para-bromoacetanilide (p-Br Ac), which are used as analgesics in the pharmaceutical industry was studied with a simultaneous TG/DSC unit. The examined analgesics showed two endothermic DSC peaks due to melting and vaporization. By combining the experimental TG data with the corresponding reference vapour pressure data obtained with the Antoine equation the plot of P versus v was derived. From the slope of this equation the constant k-value was determined for Ac. Then, using the same k-value the vapour pressures of p-Eto Ac and p-Br Ac were determined in the same temperature range. The vaporization enthalpies for all the studied compounds were obtained from different methods and a very good agreement was found. Vaporization follows a zero-order kinetics. The activation energy of vaporization (Evap) was calculated from the dynamic TG experiments, using the Arrhenius equation. 相似文献
880.
Extremely localized molecular orbitals are rigorously localized on only a preselected set of atoms and do not have any tails outside the localization region. The importance of these orbitals lies in their ability to be transferred from one molecule to another one. A new algorithm to determine extremely localized molecular orbitals in the framework of the density functional theory method is presented. This could also be a valuable tool in the quantum mechanics/molecular mechanics methodology where localized molecular orbitals are used to describe covalent bonds across the frontier region. The present approach is used to build up the electron density of thymopentin, a polypeptide constituted by five residues, starting from extremely localized molecular orbitals determined on a set of model molecules. The results obtained confirm good transferability properties for these orbitals.Proceedings of the 11th International Congress of Quantum Chemistry satellite meeting in honor of Jean-Louis Rivail 相似文献