带电粒子形成胶体晶体的有效硬球模型判据的计算机模拟验证

在对胶体晶体的研究中,带电粒子胶体晶体的形成机理比硬球胶体晶体更加复杂,对其形成条件目前还缺少有效的判断依据. 有效硬球模型判据提出以有效直径作为判断参数. 为了验证该判据的有效性,利用布朗动力学模拟研究了不同有效直径下带电粒子胶体晶体的特性. 为了更加定量地研究单因素对带电胶体晶体形成的影响,取有效直径为2.8至0.8,并对一定的有效直径,研究了粒子几何直径和排斥力不同情况下的结晶行为. 在布朗动力学模拟过程中,采用径向分布函数和键序参数方法检测体系的结构变化,并分析所形成的晶体结构. 结果表明,在判断带电粒子胶体体系能否形成有序结构方面,有效硬球模型判据有一定的合理性. 但是,并不能将有效直径作为唯一的判别参数,而是需要综合其他参数的影响,这显示出该判据的片面性. 关键词： 布朗动力学模拟 带电胶体晶体 有效硬球模型     

相对运动动力学系统Appell方程Mei对称性导致的Mei守恒量

研究相对运动动力学系统Appell方程的Mei对称性及其直接导致的Mei守恒量.在群的无限小变换下,给出相对运动动力学系统Appell方程Mei对称性的定义和判据;得到相对运动动力学系统Appell方程Mei对称性的结构方程以及Mei对称性直接导致的Mei守恒量的表达式.举例说明结果的应用. 关键词： 相对运动动力学 Appell方程 Mei对称性 Mei守恒量     

分子动力学模拟压水反应堆中联氨对水的影响

本文采用分子动力学方法模拟在常温常压下(1 atm,298 K)和在压水堆环境下(155 atm,626 K),水分子数为256,联氨(N₂H₄)分子数为0,25,50,75等不同数目时,水和联氨粒子系统的动力性质和微观结构.同时探讨了联氨分子的引入对水中溶解氧的影响.从模拟结果可知,在常温常压下,当联氨的分子数为0,25,50,75时,粒子系统的均方位移会随联氨分子数的增加而增加;联氨分子数为0与为25,50,75比较时会少一个数量级;压水堆环境下,联氨分子数 关键词： 分子动力学 压水堆 联氨     

Dynamical stability and high pressure phases of platinum carbide

Using the density-functional linear response method, we study the dynamical properties of ground state zinc-blende and high pressure NaCl phases of platinum carbide (PtC). The calculated phonon dispersion curve does not show any soft modes for all wave vectors, indicating the dynamic stability of the ground state zinc-blende phase. The high pressure rock-salt phase exhibits imaginary frequencies, practically along all directions of the Brillouin zone, which means that PtC cannot exist in the NaCl phase at least up to a high pressure of 100 GPa.     

Viscous shocks in Hele-Shaw flow and Stokes phenomena of the Painlevé I transcendent

In Hele-Shaw flows at vanishing surface tension, the boundary of a viscous fluid develops cusp-like singularities. In recent papers Lee et al. (2009, 2008) [8] and [9] we have showed that singularities trigger viscous shocks propagating through the viscous fluid. Here we show that the weak solution of the Hele-Shaw problem describing viscous shocks is equivalent to a semiclassical approximation of a special real solution of the Painlevé I equation. We argue that the Painlevé I equation provides an integrable deformation of the Hele-Shaw problem which describes flow passing through singularities. In this interpretation shocks appear as Stokes level-lines of the Painlevélinear problem.     

Time-periodic perturbation of a Liénard equation with an unbounded homoclinic loop

We consider a quadratic Liénard equation with an unbounded homoclinic loop, which is a solution tending in forward and backward time to a non-hyperbolic equilibrium point located at infinity. Under small time-periodic perturbation, this equilibrium becomes a normally hyperbolic line of singularities at infinity. We show that the perturbed system may present homoclinic bifurcations, leading to the existence of transverse intersections between the stable and unstable manifolds of such a normally hyperbolic line of singularities. The global study concerning the infinity is performed using the Poincaré compactification in polar coordinates, from which we obtain a system defined on a set equivalent to a solid torus in R³, whose boundary plays the role of the infinity. The transversality of the manifolds is proved using the Melnikov method and implies, via the Birkhoff-Smale Theorem, a complex dynamical behaviour of the perturbed system solutions in the finite part of the phase space. Numerical simulations are performed in order to illustrate this behaviour, which could be called “the chaos arising from infinity”, since it depends on the global structure of the Liénard equation, including the points at infinity. Although applied to a particular case, the analysis presented provides a geometrical approach to study periodic perturbations of homoclinic (or heteroclinic) loops to infinity of any planar polynomial vector field.     

Spontaneous evolution of nanotips on silicon surface below the laser ablation threshold

A low power density single-pulse laser irradiation of the Si surface has been used for the study of formation and self-organization of silicon nanotips. A two dimensional regular array of hillock-like nanotips has been created in the central region, a disturbed array comprising crossed lines of hillocks in the near-central region, and the “V”-shaped array in the peripheral region. Therefore, the long-range organization of hillocks changes from the center toward the periphery, following the Gaussian-like laser power profile. The evolution of hillocks due to the flow instability of molten silicon is equivalent to the instability of a liquid layer falling down a vertical plate. The novel result is that the hillock-like soliton structures can be identified with the lump solitons resulting from the nonlinear hydrodynamic instability evolution.     

Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

The notion of “active sites” is fundamental to heterogeneous catalysis. However, the exact nature of the active sites, and hence the mechanism by which they act, are still largely a matter of speculation. In this study, we have presented a systematic quantum chemical molecular dynamics (QCMD) calculations for the interaction of hydrogen on different step and terrace sites of the Pd (3 3 2) surface. Finally the dissociative adsorption of hydrogen on step and terrace as well as the influence of surface hydrogen vacancy for the dissociative adsorption of hydrogen has been investigated through QCMD. This is a state-of-the-art method for calculating the interaction of atoms and molecules with metal surfaces. It is found that fully hydrogen covered (saturated) step sites can dissociate hydrogen moderately and that a monovacancy surface is suitable for significant dissociative adsorption of hydrogen. However in terrace site of the surface we have found that dissociation of hydrogen takes place only on Pd sites where the metal atom is not bound to any pre-adsorbed hydrogen atoms. Furthermore, from the molecular dynamics and electronic structure calculations, we identify a number of consequences for the interpretation and modeling of diffusion experiments demonstrating the coverage and directional dependence of atomic hydrogen diffusion on stepped palladium surface.     

微通道局部加热气泡动力学实验研究

实验研究了在水平放置的低高宽比聚二甲基硅氧烷(polydimethylsiloxane,PDMS)微槽道(300μm×60μm)内的局部位置给予恒定热流密度条件下气泡的核化沸腾、生长和运动情况,实验中的工质采用FC-72,并用真空泵抽至室温下的饱和气压。研究发现微通道内起始沸腾需要比常规槽道更大的壁面过热度,液体流量和加热速率对气泡的生长和运动有很大的影响。     

拓展小尺寸离心压气机级失速裕度机匣处理方案的数值研究

为提高一小尺寸离心压气机级的失速裕度,首先为其设计了进气回流和周向槽两种机匣处理方案,对实壁机匣和处理机匣压气机级总体性能的分析表明;进气回流并没有起到拓展压气机级失速裕度的效果,周向槽机匣处理对压气机级失速裕度的改进量也只有约2.41%。因此考虑了一种新的机匣处理方案,即同时采用进气回流和周向槽机匣处理。计算结果表明:压气机级失速裕度得到了明显的提高,提高幅度达13.25%。