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201.
202.
近年来,若干作者根据几种粒子间函数,对ZnCl2熔盐结构做过分子动力学模拟[1-3]其出的Zn-Cl和Cl-Cl离子间的偏径向分布函数与中子衍射实测值符合较好,但Zn-Zn离子间距以及Zn-Zn间配位数计算值多偏高.鉴于Busing势函数在多价卤化物馆盐的分子动力学计算中应用效果较好[4],我们试用Busing势函数为基础对ZnCl2熔盐结构和能量做分子动力学计算.1研究方法计算所用粒子势为Busing势函数此处,Zi为离子的电行数(ZZn。+=2,Zcl-=1),几;是离子有效半径,人为*离子的“硬度”参数·据文献问,f二0.005071,尸zn。十二0.… 相似文献
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With the aid of a model for the kinetics of polymer crystallization, as put forward in previous publications, the shape of DSC-curves and their position on the temperature scale were simulated for various conditions of heat transfer in the apparatus. It turns out that the outcome is very dependent on the assumptions made with respect to these heat transfer conditions. For the ideal condition — no temperature differences between sample, pan and furnace — an invariable shape is predicted for the DSC-curves. They only shift to lower temperatures with increasing cooling rates. For more realistic conditions, the curves not only shift but become broader and their maxima decrease. They show a more familiar appearance. These calculations are very involved, however, A simple balance equation is shown to yield equivalent results, if a dimensionless characteristic number like the Nusselt number remains considerably smaller than one. This number contains an effective heat transfer coefficient between sample and furnace which, surprisingly, should not be too high. Apparently, the heat capacity of the pan does not play an important role under these conditions. This is investigated in Appendix II. Appendix I describes the procedure of the numerical simulations. 相似文献
206.
The dynamic behavior of the reaction-diffusion system, composed of glucose oxidase (EC 1.1.3.4) immobilized at a uniform concentration in a membrane, used as a glucose electrode is represented by a diffusion equation with a nonlinear reaction-term in one-dimensional space. The mathematical model is analyzed by computer simulation, that is, numerical integration of the equation under various initial and boundary conditions, to examine the effect of enzyme concentration on the response characteristics (responsiveness and linearity in response) of the electrode. The analysis of the responses of the system to stepwise changes in the boundary value (glucose concentration in simple solution) infers that the enzyme concentration governs the patterns of the spatial distributions of the substrates (glucose and dissolved oxygen) in steady states and transient responses. It is also revealed that the response characteristics of the electrode are optimized with concentration of immobilized enzyme and that the system establishes the steady states at the same spatial distributions of the substrates, regardless of the boundary value. The diffusion of the substrates and the oxygen concentration also have significant effects on the response characteristics of the electrode. 相似文献
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The growth of ordered domains in lattice gas models, which occurs after the system is quenched from infinite temperature to a state below the critical temperatureT
c, is studied by Monte Carlo simulation. For a square lattice with repulsion between nearest and next-nearest neighbors, which in equilibrium exhibits fourfold degenerate (2×1) superstructures, the time-dependent energy E(t), domain size L(t), and structure functionS(q, t) are obtained, both for Glauber dynamics (no conservation law) and the case with conserved density (Kawasaki dynamics). At late times the energy excess and halfwidth of the structure factor decrease proportional tot
–x, whileL(t) t
x, where the exponent x=1/2 for Glauber dynamics and x1/3 for Kawasaki dynamics. In addition, the structure factor satisfies a scaling lawS(k,t)=t
2xS(ktx). The smaller exponent for the conserved density case is traced back to the excess density contained in the walls between ordered domains which must be redistributed during growth. Quenches toT>T
c, T=Tc (where we estimate dynamic critical exponents) andT=0 are also considered. In the latter case, the system becomes frozen in a glasslike domain pattern far from equilibrium when using Kawasaki dynamics. The generalization of our results to other lattices and structures also is briefly discussed. 相似文献
209.
We have performed Monte Carlo simulations of hard spheres under gravity. Vertical boundaries are hard walls, which are well separated with each other. On the other hand, the periodic boundary condition is imposed in the horizontal direction. While we previously reported enhancement of crystallinity as well as crystallization due to gravity, we present here the results that demonstrate the succession of a defect. In case that the crystal formed at the bottom of the system includes kinds of stacking disorders for the (0 0 1) growth, twin band structure develops as mediated by a stacking disorder succeeded in the crystal formed in the fluid region which lies on the bottom crystal. In case that the stacking structure along horizontal direction changes from the (1 1 1) stacking to the (0 0 1) stacking, twin band structure in the (0 0 1) stacking region develops as succeeded in the crystal transformed. The twin band structure also becomes large with its upward growth. 相似文献
210.
Summary A high-performance liquid chromatographic method for the separation and determination of gastrodin,p-hydroxybenzyl alcohol, vanillyl alcohol,p-hydroxylbenzaldehyde and vanillin in extract of Chinese herbal medicine tall gastrodia tuber (Chinese name: Tianma) was established.
The chromatographic conditions were optimized by means of computer-assisted method development technique. Dry-Lab software
was used to model the retention behavior of the compounds as a function of gradient conditions, based on the data from two
scouting gradient runs. Under the optimized conditions: column, Kromasil-C18, 5 μm, 15×0.46-cm; solvent A, water; solvent
B, methanol; gradient, 5/44/65/65% B at 0/9/12/15 min; flow rate, 1.00 mL min−1; temperature, ambient, the quality of tall gastrodia tubers from different sources and tianma injection were examined. 相似文献