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1.
甘氨酸与水分子间相互作用的理论研究   总被引:1,自引:1,他引:0       下载免费PDF全文
在密度泛函(DFT)B3LYP/6_311++G(3d,3p)水平,对中性甘氨酸的最小点结构Ip和H2O分子间可能存在的氢键复合物进行全自由度能量梯度优化,发现了三个氢键极小结构A、C和E,其中结构A为最稳定结构,它是H2O与甘氨酸的羧基(-COOH)形成两个氢键的结构,具有C1对称性.分别采用密度泛函理论(DFT)和MP2方法,在6-311++G(3d,3p)水平,对结构A的结构和结合能进行了比较计算,得到结合能ΔEDFT为-41.88 kJ/mol,ΔEMP2为-40.34 kJ/mol.  相似文献
2.
微波场作用下的溶质扩散通量   总被引:1,自引:0,他引:1  
微波场协同溶质扩散机理是强化传质研究的苇要内容,由于微波热效应的干扰,微波场协同极性分子扩散的实验研究尚未取得大的进展.基于液体扩散机制,利用微波场对偶极分子的作用以及分子间相互作用能的影响,建立了微波场协同溶质分子扩散的关系式,得出了微波协同极性分子扩散是通过改变分子间的相互作用能来增强溶质分子扩散的结论.微波场的协同作用依赖分子的电偶极矩,温度较高时,电偶极矩越人强化效果越明显.微波场还可以通过削弱分子问动态氢键来增大扩散通量.该结论可为微波强化传质的理论和实验研究提供参考.  相似文献
3.
The magneto-optic Cotton-Mouton effect constant C, light refraction index n and density ρ of binary solutions of toluene in carbon tetrachloride, -picoline and β-picoline in 1,4-dioxane have been measured at different concentrations. The results have been used for the calculation of the molar CM constants of the solutions. By extrapolating the values CM = CM(f2) for the concentration f2 → 0, the constant C2M = gasC2M of the dipolar component of the solution has been found, which is interpreted as the Cotton-Mouton gas constant. For all solutions, the reduction factors of the dissolved component have been calculated and their linear dependence on the solution concentration has been found.  相似文献
4.
Electrooptical Kerr effect has been studied in binary solutions of a dipolar liquid (-picoline, β-picoline) in a non-dipolar solvent (benzene, p-xylene) and 1,4-dioxane in the full range of concentrations of the dipolar component (0  f2  1). The experimental Kerr constant Ks of the solutions, refraction index ns, density ρs and the dielectric constant εs have been measured and used for the calculation of the molar Kerr constants KSM within the Onsager local field model. Analysis of changes in the molar Kerr constants as a function of the solute concentration by fits of theoretical functions to the experimental ones has permitted a determination of the parameters characterizing intermolecular interactions in binary solutions.  相似文献
5.
Results on the modeling of molecular interactions, supramolecular organization and physicochemical properties of binary mixtures of organic solvents are presented. The mixtures, both with negative deviation from ideality, such as propanone–trichloromethane, dimethylsulfoxide–trichloromethane, and with positive deviation, such as 1,4-dioxane–methanol, 1,4-dioxane–ethanol, trichloromethane–methanol, trichloromethane–ethanol, have been studied. Models for the aggregation in mixtures due to specific intermolecular interactions are proposed. Integral and differential parameters of the supramolecular organization were obtained. Thermodynamic characteristics of aggregation (equilibrium constants, Gibbs energy, enthalpy and entropy) and structural parameters of the aggregates have been determined. Long-range molecular correlations and cooperativity of H-bonds have been established. The manifestations of the supramolecular ordering in the physicochemical properties of the mixtures are discussed.  相似文献
6.
The fluorescence excitation and emission spectra of a liquid crystal E7 in ethanol have been explored at a variety of concentrations from very dilute solutions (<1.0×10−7 mol/L) to concentrated solutions (>1.0×10−2 mol/L) and also for neat E7. The result showed a strong dependence of the steady-state fluorescence behavior on E7 concentration in ethanol. The photophysical behavior has been interpreted in terms of short-range and long-range intermolecular interactions and ground-state molecular association as well as spectral changes of the fluorescence excitation and emission. The short-range intermolecular interaction characterized by the fluorescence emission band with the maximum between 376 and 385 nm gradually increases with increasing E7 concentration. On the other hand, the long-range intermolecular interaction characterized by the emission band with the maximum between 347 and 362 nm gradually decreases with increasing E7 concentration. Consequently, with increasing E7 concentration in ethanol the long-range interaction effect is reduced, whereas the short-range effect is enhanced and the monomer emission completely disappears at concentrations greater than 2.83×10−5 mol/L.  相似文献
7.
Motivated by recent measurements on Mg clusters we discuss the electronic structure and shell closures of these type of systems in the framework of self-consistent mean fields derived from density-functional theory. The ionic background is treated at different levels of refinement: spherical jellium model, and the spherically-averaged-pseudo-potential scheme (SAPS) with local as well as non-local pseudo-potentials. The ionic positions in SAPS are optimized using a Metropolis simulated annealing. It is shown that the details of ionic background influence sensitively the electronic levels sequence near the Fermi energy. In particular, the non-local effects from the pseudo-potential change the relations between states with high and with low angular momentum. Some of these effects go into the right direction towards experiment. Received 3 July 2001 and Received in final form 29 October 2001  相似文献
8.
In view of recent theories of “active” membranes, we have studied multilamellar phospholipid membrane stacks with reconstituted transmembrane protein bacteriorhodopsin (BR) under different illumination conditions by X-ray scattering. The light-active protein is considered as an active constituent which drives the system out of equilibrium and is predicted to change the collective fluctuation properties of the membranes. Using X-ray reflectivity, X-ray non-specular (diffuse) scattering, and grazing incidence scattering, we find no detectable change in the scattering curves when changing the illumination condition. In particular the intermembrane spacing d remains constant, after eliminating hydration-related artifacts by design of a suitable sample environment. The absence of any observable non-equilibrium effects in the experimental window is discussed in view of the relevant parameters and recent theories.  相似文献
9.
We consider surfaces with disordered charge distribution. The disorder can be caused by mobile charges, as for example in mixed lipid bilayers, or by weakly charged surfaces where charge regulation takes place (e.g. carboxyl groups). Using Monte-Carlo simulation methods we find for quenched as well as annealed disordered charge distributions counterion densities close to the surface that are significantly larger than for ordered regularly spaced surface ions. Our field-theoretic results agree well with results obtained from Monte-Carlo simulations of the system. Furthermore, we obtain expressions for the effective interaction between charged colloids and charged rods close to a charged surface and discuss the effect of the surface-ion mobility and polarization charges on the interaction. In general, polarization effects as well as surface-ion mobility lead to a weakening of the effective interaction between charged objects.  相似文献
10.
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