共轭聚合物内非均匀场驱动的超快激子输运的动力学研究

基于激子输运在聚合物给体/富勒烯(或非富勒烯)受体异质结太阳能电池光伏过程中的重要作用,本文结合最新的实验进展,从理论上提出了由非均匀场驱动的超快激子输运机制.动力学模拟采用扩展的一维Su-Schrieffer-Heeger紧束缚模型结合非绝热的量子动力学方法,而非均匀场主要考虑了由受限电荷诱导的非均匀电场和分子排列相关的非均匀构型场.研究发现:非均匀电场和构型场均可驱动激子实现超快输运,其输运速度比由传统的Forster或Dexter机制主导的激子输运可分别提高1和2个数量级.另外,本文重点分析了这两种非均匀场对激子输运的驱动机制,定量计算了它们各自诱导的驱动力.最后,针对影响这两种非均匀场分布的因素(包括受限电荷相对聚合物分子的距离和聚合物分子线性排列的斜率),讨论了它们对激子输运动力学的影响.     

速度对聚四氟乙烯摩擦系数影响的分子动力学模拟

基于分子动力学方法建立了双层聚四氟乙烯(polytetrafluoroethylene,PTFE)摩擦模型,研究了不同速度下PTFE的摩擦过程.通过分析不同速度下接触区内下层PTFE分子键长、键角、分子形状的变化及接触过程中摩擦力和正压力的变化,从微观角度研究了速度对PTFE摩擦系数的影响.研究结果表明:随着速度的增加,接触区内PTFE粒子间的键长变短,键角变小,分子链沿x;方向的变形量增加.变形后的PTFE分子产生的回弹力导致上、下层PTFE分子间相互作用力增加,从而增加了摩擦力.当速度进一步增大时,接触区内下层PTFE粒子间的键长和键角多处于平衡位置,分子链沿x方向的变形量减小.这很可能是由于接触区内下层PTFE分子沿速度方向倾斜,使上、下层PTFE分子趋于平行滑动,从而降低了摩擦力.不同速度下正压力几乎保持不变.因此,当上层PTFE所受外载荷固定时,摩擦系数随着速度的增加先增大后减小,临界速度为1.2 m/s,这与实验研究结果一致.     

复杂型腔充模过程中分子构型演化的数值模拟

基于充模过程的两相黏弹性流体模型,采用有限体积、浸入边界和复合水平集流体体积方法,数值模拟了聚合熔体在复杂型腔中的充模过程.首先,借助一类特殊函数(R-functions)将基于基本几何体的水平集函数组合成描述复杂型腔的形状水平集函数.然后,采用浸入边界法处理复杂型腔问题,有限体积方法求解熔体控制方程,利用复合水平集流体体积方法对熔体前沿界面进行隐式追踪.基于有限伸展非线性弹性哑铃本构方程模型,计算熔体分子构型张量,通过取向椭圆描述分子的取向及拉伸行为,实现了充模过程中分子构型的可视化.最后,对带有两个圆形嵌件的环状型腔内的充模过程进行数值模拟研究,得到了充模过程中型腔内的温度、应力及分子构型的变化情况,并重点分析了充模速度、熔体温度和模具温度等对分子构型的影响.数值结果表明:本文提出的耦合模型可以成功模拟复杂型腔内充模过程中的温度、应力和分子取向等物理量的动态变化;适当提高注射速度可以增大熔接痕的强度;提升熔体温度和模具温度,可以有效改善甚至消除熔接痕.     

驱动场作用下二分量BEC原子数密度演化中的崩塌与复苏现象

本文运用数值模拟研究了二分量BEC原子数密度的长时间动力学行为,讨论了驱动场Rabi频率、二分量初始相对相位差、驱动场耦合强度、同分量内原子作用强度及不同分量间原子作用强度对阱中原子数密度演化特性的影响.结果表明:长时间内阱中原子数密度的演化出现与短时间内周期性余弦振荡不同的新现象,即呈现典型的量子崩塌与复苏.     

基于对数构型压力稳定分步算法的黏弹性流动模拟

利用近年来发展的对数构型方法,通过有限增量过程引入稳定化机制,提出对数构型压力稳定分步算法,显著降低每个迭代步的计算量,避免对构型张量梯度的差分近似.引入压力稳定化机制,不仅避开了LBB条件的限制、允许待求变量采用等低阶插值,且显著地增强了算法稳定性.黏弹性流体圆柱绕流问题的数值模拟表明,对数构型压力稳定分步算法具有优良的稳定性和精度.     

微管道气体流动的蒙特卡洛直接模拟

采用蒙特卡洛直接模拟(DSMC)方法,数值模拟了微管道中压力驱动的气体流动,结果表明固壁边界存在速度滑移,稀薄气体效应明显;整个流场温度变化很小,流动马赫数很小,密度、压力流向变化非常大而横向几乎不变;可压缩性导致压力随流向的非线性分布,但这种效应随Knudsen数增大而减弱.     

污垢对圆管内对流换热场协同的影响

针对不同结垢厚度的圆管进行数值模拟,分析在层流和紊流两种流动状态下,污垢对速度场和温度场以及它们之间的协同程度-协同角及协同数的影响.数值模拟结果表明,对于层流和紊流,其平均场协同数均随着污垢厚度的增加而增加,随着雷诺数的增加而减小;平均场协同角则相反;紊流时场协同数大于层流时的场协同数,协同角小于层流时的协同角;紊流...     

扁管管片式散热器中马蹄形涡的数值模拟

本文通过数值模拟的方法对扁管管片式散热器中的流场、涡量场、速度环量、 Nu数、马蹄形涡进行了模拟。在Re=1450时,对马蹄形涡的形成、发展、衰减进行了模拟。对在Re=1050时平均Nu数在流动方向的分布,与横断面上速度环量在流动方向的分布进行了比较分析,得出在扁管管片式散热器中决定换热能力的物理量-速度环量。     

太赫兹波段PCH7液晶分子极化率密度泛函研究

本文采用密度泛函方法计算了液晶分子PCH7在太赫兹波段的动态极化率,采用B3LYP/6-311G(d)方法对PCH7分子进行几何结构优化,在优化构型基础上,采用M06-2x/6-311++G(2d,p)方法计算了体系分子在589nm和1.5THz时的含频极化率,通过极化率密度考察了尾链、核心结构和极性取代基等不同基团对极化率数值的贡献.     

共轭链对具有特殊电荷转移结构分子超极化率的影响

近年来实验发现扭曲型分子内电荷转移(TICT)分子具有独特的分子内电荷转移机理和不同寻常的NLO响应系数.本文在MP2/6-311++G(d,p)水平上,结合有限场方法系统探讨了不同共轭链及共轭链长度对TICT分子一阶超极化率β的影响,并与传统D-π-A分子相比较.研究表明,共轭链对TICT分子与传统D-π-A分子β影响不同,且随着共轭链增长,TICT分子β提高更为显著.特别是共轭链为苯环的P4分子,当苯环重复单元数n=3时,其β远远大于其它具有不同共轭链的分子.     

方腔内微细颗粒物运动特性的格子Boltzmann方法模拟

对Masselot and Chopard提出的模拟气固两相流动的格子Boltzmann-格子气(LBE-LGA)方法进行推广,能够反映两相间拖曳作用.利用该方法研究封闭方腔内的气固两相流运动特性,分析斯托克斯数St和模拟颗粒数目对颗粒群运动的影响,并与文献结果进行比较,表明LBE-LGA方法模拟颗粒运动是可行的.     

Electrophoretic collision of a DNA molecule with an insulating post

We study the dynamics of single DNA molecules driven by an electric field into a stationary obstacle. These collisions are broadly classified as "hook" and "roll-off" events. We show that obstacle-induced electric field gradients stretch impacting DNA and thus greatly influence the hooking probability. Consequently, in addition to collision geometry, determination of the hooking probability depends on the Deborah number (De) for 0.5相似文献   

Note on Monte Carlo methods without necessary detailed balance

Simple criteria for convergence of Monte Carlo algorithms not necessarily requiring detailed balance for any specified transition probability are derived and it is shown that it is possible to view the algorithm as a superimposition of a Brownian motion on configurational space coupled to the transition probabilities. As such, the error contributions due to a particular Monte Carlo algorithm and the integration limits in configuration space must be distinguished from those due to the nonuniform sampling of the Brownian motion, and criteria related to the number of steps required to distinguish these errors are provided for the simplest cases involving one dimension and symmetrical probability distributions.     

Improvement of the pressure algorithm of the stand-alone PDF method to treat unsteady three-dimensional turbulent reacting flows

This paper deals with the particle-mesh probability density function (PDF) method. It shows how an existing but less precise pressure algorithm for the stand-alone method can be improved. The present algorithm is able to handle the general case of an unsteady three-dimensional turbulent reacting flow. The transport equation of the joint PDF of velocity and composition is solved with a particle method. Open boundary conditions are realized and for statistical reasons a simple but effective particle splitting procedure is applied.

Based on a simple configuration, the properties of the presented improved pressure algorithm are analysed. It is shown which numerical condition must be taken care of so that the algorithm is able to correct the particle positions such that the normalization condition is fulfilled as accurately as specified.

To verify the algorithm the combustion of a methane–air mixture enclosed in an open simulation volume is calculated. It is shown that the simple particle splitting algorithm works very effectively in the studied case. The behaviour of the improved pressure algorithm is examined by different calculations. To analyse the convergence of the algorithm, the particle number per cell and the grid spacing are varied. To demonstrate the accuracy, a statistically stationary inflow/outflow configuration is used and the numerical solution is compared to an analytical one. For a less symmetric test case, the previous unsteady combustion problem is simulated, including an additional mean velocity in one direction.

The presented improved pressure algorithm provides the opportunity to calculate unsteady three-dimensional turbulent reacting flows with a stand-alone method, and offers an alternative to the complex hybrid finite-volume/particle PDF method.     

Thermodynamic characteristics of a Brownian heat pump in a spatially periodic temperature field

This paper has studied the thermodynamic performance of a thermal Brownian heat pump,which consists of Brownian particles moving at a periodic sawtooth potential with external forces and contacting with the alternating hot and cold reservoirs along the space coordinate.The heat flows driven by both potential and kinetic energies are taken into account.The analytical expressions for the heating load,coefficient of performance(COP) and power input of the Brownian heat pump are derived and the performance char...     

多色噪声的数值模拟和动力学效应

阐述了一个产生从红噪声到绿噪声的多色噪声源的途径,给出了这种噪声的关联函数和谱密度。提出用积分闭合方法模拟多色噪声,用龙格-库塔方法求解朗之万方程的整体。研究了在锯齿型周期势场中运动的布朗粒子的平均输运行为。结果表明:绿噪声所趋动的粒子的稳定速流与通常的红噪声的结果相反,存在一个使粒子运动方向反转的某种颜色噪声。     

Stochastic elastohydrodynamics of a microcantilever oscillating near a wall

We consider the thermally driven motion of a microcantilever in a fluid environment near a wall, a configuration characteristic of the atomic force microscope. A theoretical model is presented which accounts for hydrodynamic interactions between the cantilever and wall over a wide range of frequencies and which exploits the fluctuation-dissipation theorem to capture the Brownian dynamics of the coupled fluid-cantilever system. Model predictions are tested against experimental thermal spectra for a cantilever in air and water. The model shows how, in a liquid environment, the effects of non-delta-correlated Brownian forcing appear in the power spectrum, particularly at low frequencies. The model also predicts accurately changes in the spectrum in liquid arising through hydrodynamic wall effects, which we show are strongly mediated by the angle at which the cantilever is tilted relative to the wall.     

Heat Transfer Performance Of Viscoelastic-Fluid-Based Nanofluid Pipe Flow At Entrance Region

Heat transfer performances of viscoelastic fluid, water-based Cu nanofluid, and viscoelastic-fluid-based Cu nanofluid flows in a circular pipe at a Peclet number of 40,000 were experimentally studied. It indicates that the viscoelastic fluid turbulent flow gives great heat transfer reduction, while the water-based Cu nanofluid flow shows significant heat transfer enhancement. The viscoelastic-fluid-based Cu nanofluid also exhibits heat transfer enhancement as compared with viscoelastic base fluid flow. The effects of nanoparticle volume fraction, mass concentration of viscoelastic base fluid, and temperature on local convective heat transfer coefficient and possible heat transfer enhancement mechanisms of nanofluid flows were discussed.     

Lattice Boltzmann simulation of the dispersion of aggregated Brownian particles under shear flows

The deformation and breakup processes of a particle-cluster aggregate under shear flows are investigated by the two-phase lattice Boltzmann method. In the simulation the particle is modeled by a hard droplet with large viscosity and strong surface tension. The van der Waals attraction force is taken into account for the interaction between the particles. Also, the Brownian motion is considered for nano-particles. Two important dimensionless parameters are introduced in order to classify calculated results. One is the ratio of fluid force to the maximum inter-particle force, Y, and the other is the Péclet number which is the ratio of the rate of diffusion by a shear flow to the rate of diffusion by Brownian motion. It is found that Y is the key factor in dispersion and that the Brownian motion retards the dispersion.     

纳米尺度流动速度计算的新方法

采用流体力学中流量与流速的计算和分子动力学相结合的方法,模拟液态氩在纳米通道内的三维Poiseuille流动和驱动方腔流动,计算流体流速.结果表明:平板形纳米通道内,该方法求得的流速与传统分子动力学方法所求流速基本吻合,可以用该方法计算不同壁面情况下的流速;对于纳米方腔通道内的流体,在不同模型下两种方法计算出的流速分布大致相同,但是其边界速度差别很大,在边界的速度计算方面新方法的精确度更高,收敛速度比传统方法快.