Stress-induced polymer deformation in shear flows

By means of dynamic Monte Carlo simulation of bulk lattice polymers in Couette shear flow, it was demonstrated that in addition to velocity gradient the constant driving forces acting as the activation aspect of shear stresses can also raise polymer deformation. Moreover, enhancing driving forces in a flow without any velocity gradient can reproduce nonNewtonian fluid behaviors of long-chain polymers. The simulations of Poiseuille shear flow with a gradient of shear stresses show that, the velocity gradient dominates small deformation in the flow layers of low shear stresses, while the shear stress dominates large deformation in the flow layers of high shear stresses. This result implies that the stress-induced deformation could be mainly responsible for the occurrence of non-Newtonian fluid behaviors of real polymers at high shear rates.     

Extensional flow of bulk polymers studied by dynamic Monte Carlo simulations

Dynamic Monte Carlo simulations of bulk lattice polymers driven through planar geometries with sequentially converging,parallel and diverging spaces between two neutrally repulsive solid plates are reported.The spatial profiles of polymer velocity and deformation along the course of such a laminar extensional flow have been carefully analyzed.The results appear consistent with experimental observations in literature.In the entrance and exit regions,a linear dependence of chain extension upon the excess velocity has been observed.Moreover,an annexed shear flow and a molecular-dispersion effect are found.The results demonstrate a useful strategy of this approach to study polymer flows and bring new insights into the non-Newtonian-fluid behaviors of bulk polymers in capillary rheometers and micro-fluidic devices.     

不同模态沙尘暴对太赫兹波的衰减分析

太赫兹波空间传输特性研究对于太赫兹波在空间中的应用具有重要意义.为研究太赫兹波在沙尘暴天气中的传输特性,本文根据沙尘粒子尺度的对数正态分布,应用Mie散射理论和Monte Carlo方法,分析了国内不同地域的六种干沙模态沙尘暴对1—10 THz频段太赫兹波的衰减特性,给出了消光参量和衰减率与频率的关系.结果表明,随着频率的增大,1—10 THz频段太赫兹波的衰减率呈先增加后减小的趋势,沙尘暴的模态不同,太赫兹波衰减较强的频段范围有所不同.为了分析沙粒含水量对太赫兹波传输衰减的影响,计算了不同尺寸的沙尘粒子3个效率因子与含水量的关系,发现粒子尺寸不同,含水量对消光的影响也不同;应用Monte Carlo方法计算了两种湿沙模态的沙尘暴对1—10 THz频段太赫兹波的衰减,给出了衰减率与含水量及频率的关系.结果表明,随沙粒含水量增大,沙尘暴对太赫兹波衰减较强的频段向低频方向移动,含水量小于5%时,太赫兹波衰减率随含水量增大显著增强,湿度较大的沙尘暴天气对太赫兹波的传输衰减影响更大.     

Rotating wheel filter design and optimization for a uniform depth dose distribution in heavy ion therapy

Treatment planning of heavy-ion radiotherapy involves predictive calculation of not only the physical dose but also the biological dose in a patient body. The goal in designing beam-modulating devices for heavy ion therapy is to achieve uniform biological effects across the spread-out Bragg peak (SOBP). To achieve this, a mathematical model of Bragg peak movement is presented. The parameters of this model have been resolved with Monte Carlo method. And a rotating wheel filter is designed basing on the velocity of the Bragg peak movement.     

Factors Affecting Polymer Translocation Through a Nanopore in a Membrane

采用Monte Carlo方法研究了高分子链穿越"trans"侧具有吸附作用的膜上纳米孔的过程. 当体系的温度TTc时,τ随着温度的升高而增大. 穿孔时间与膜的吸附势强度μ0 之间存在非单调依赖关系,τ首先随着μ0的增大而增大,最后τ随着μ0 的增大而减小. 研究穿孔时间与溶剂性质的关系时发现,当εAB<εc时,τ随着εAB 的增加而增加,当εAB>εc时,τ 随着"AB 的增加而减小. 高分子链穿孔时间与链长N之间存在着标度关系：当吸附势强度μ0>μc时,τ∝N^1.602,当μ0相似文献   

超薄膜生长的Monte Carlo模拟研究

利用Monte Carlo(MC)方法模拟研究了薄膜生长的初始阶段岛的形貌和岛的尺寸与基底温度和入射粒子剩余能量之间的关系.模型中考虑了粒子的沉积、吸附粒子的扩散和蒸发等过程.结果表明当基底温度从200K变化到260K时,岛的形貌经历了一个从分散生长逐渐过渡到分形生长的过程,并且在较低温度(200K)下,随入射粒子剩余能量的增加,岛的形貌也经历了同样的变化过程.进一步研究证明,随着基底温度的升高或入射粒子剩余能量的增加,沉积粒子的扩散能力显著增强,从而使岛的形貌发生了改变.     

颗粒链在振动条件下的行为研究

采用实验方法研究打结颗粒链在外部激振下解结过程与激振源以及颗粒链长度的关系.实验结果表明颗粒链结解开所需的时间与振动频率有关,颗粒链解结存在截止频率和最佳振动频率;颗粒链解结时间与链长之间呈非线性关系.同时采用Monte Carlo时步模拟的方法,对珠链解结的动力学模型进行仿真.     

Depletion interactions in binary mixtures of repulsive colloids

Acceptance ratio method, which has been used to calculate the depletion potential in binary hard-sphere mixtures, is extended to the computation of the depletion potential of non-rigid particle systems. The repulsive part of the Lennard-Jones pair potential is used as the direct pair potential between the non-rigid particles. The depletion potential between two big spheres immersed in a suspension of small spheres is determined with the acceptance ratio method through the application of Monte Carlo simulation. In order to check the validity of this method, our results are compared with those obtained by the Asakura-Oosawa approximation, and by Varial expansion approach, and by molecular dynamics simulation. The total effective potential and the depth of its potential well are computed for various softness parameters of the direct pair potential.     

火焰喷雾热解合成ZrO2纳米颗粒的大涡–群平衡Monte Carlo(LES-PBMC)模拟

本文基于OpenFoam平台开发的非线性大涡模拟–部分搅拌反应器(NLES-PaSR)模型，对FSP湍流喷雾燃烧火焰进行LES模拟，并首次发展了高效的多维群平衡蒙特卡洛(PBMC)方法，对FSP过程中ZrO2纳米颗粒的时空演化过程进行描述。结果表明，FSP是一个剧烈的强湍流燃烧过程，在周围稳燃火焰的影响下，其火焰温度具有两个峰值，且三种动力学事件的发生速率均在第一个温度峰值(HAB=0.012 m)达到最大。随着颗粒在火焰中的迁移及停留时间的增加，颗粒粒径逐渐增大。三种动力学事件之间的相互竞争关系以及颗粒在流场中的迁移行为，共同影响着火焰中颗粒尺寸、形态的演变。