模拟颗粒凝并过程的快速Monte Carlo方法

对常规异权值Monte Carlo(MC)方法进行改进,基于强核函数思想,通过颗粒群单重遍历即可求得强核函数最大值,采用接受-拒绝法随机搜寻凝并对,并利用搜寻过程中拒绝和接受的所有凝并对的信息来估计凝并事件的等待时间(时间步长),从而避免颗粒群的双重遍历,以提高MC的效率.对典型工况的模拟结果显示该快速方法计算代价仅为O(N_s),能够显著提高计算效率,同时保持足够的计算精度,较好地协调计算代价与计算精度之间的矛盾.     

环形嵌段共聚物的胶束化行为模拟

利用Monte Carlo模拟, 对比了相同组成下环形二嵌段共聚物AB和线形三嵌段共聚物ABA在选择性溶剂中的胶束化行为. 结果发现, 相同链组成的环形和线形嵌段共聚物的临界胶束浓度(cmc)的差别与A嵌段的比例(f_A)及B嵌段间的吸引强度(ε)密切相关. 在f_A较小、 ε较大的情况下, 相应环形嵌段共聚物的cmc值更小; 而在f_A较大、 ε较小的情况下, 线形嵌段共聚物的cmc值更小. 为了进一步理解胶束化行为同f_A及ε的关系, 计算了胶束化过程中熵和势能部分对自由能的贡献. 结果表明, 在所研究的f_A和ε范围内, 环形嵌段共聚物形成胶束时的熵损失更小, 因而从熵贡献角度来看, 环形嵌段共聚物更易发生胶束化. 而从势能贡献角度来看, 当f_A较小、 ε较大时, 环形嵌段共聚物形成胶束时势能有较大程度的降低, 对自由能的贡献更大, 因而此时环形嵌段共聚物更易发生胶束化. 而当f_A较大、 ε较小时, 线形嵌段共聚物形成胶束时势能有较大程度的降低, 对自由能的贡献更大, 因而此时线形嵌段共聚物更易发生胶束化. 由此可见, 对体系的胶束化自由能进行系统分析, 有助于更好地理解环形和线形嵌段共聚物的胶束化行为.     

Universal critical properties of the Eulerian bond-cubic model

We investigate the Eulerian bond-cubic model on the square lattice by means of Monte Carlo simulations,using an efficient cluster algorithm and a finite-size scaling analysis.The critical points and four critical exponents of the model are determined for several values of n.Two of the exponents are fractal dimensions,which are obtained numerically for the first time.Our results are consistent with the Coulomb gas predictions for the critical O(n) branch for n < 2 and the results obtained by previous transfer matrix calculations.For n=2,we find that the thermal exponent,the magnetic exponent and the fractal dimension of the largest critical Eulerian bond component are different from those of the critical O(2) loop model.These results confirm that the cubic anisotropy is marginal at n=2 but irrelevant for n < 2.     

非等活性加核自缩合乙烯基聚合体系回转半径的Monte Carlo模拟

利用Monte Carlo模拟方法研究了加核自缩合乙烯基聚合反应体系中超支化高分子的二次回转半径随双键转化率的变化情况. 在模拟中, 重点考察了两类活性基团的反应活性差异、 引发核的配比及基团数等因素对超支化高分子均方回转半径的影响. 结果表明, 上述因素对于超支化高分子的尺度有着显著影响, 从而可为调控体系中高分子的空间尺度提供有效途径.     

Asymmetric simple exclusion processes with complex lattice geometries: A review of models and phenomena

We summarize the findings of a large number of studies concerning the totally asymmetric simple exclusion process (TASEP) with complex lattice geometries. The TASEP has been recognized as a paradigm in modeling and analyzing non-equilibrium traffic systems. The paper surveys both the observed physical phenomena and several popular meanfield approaches used to analyze the extended TASEP models. Several interesting physical phenomena, such as phase separation, spontaneous symmetry breaking, and the finite-size effect, have been identified and explained. The future investigations of the extended TASEP with complex lattice geometries are also introduced. This paper may help to obtain a better understanding of non-equilibrium systems.     

溶剂尺寸对ABA两亲性三嵌段共聚物在选择性溶剂中自组装行为影响的Monte Carlo模拟

采用Monte Carlo模拟方法研究了溶剂尺寸对ABA两亲性三嵌段共聚物在选择性溶剂中自组装行为的影响。模拟结果表明,溶剂尺寸是决定共聚物聚集形态的重要因素之一。随着溶剂尺寸的增大,嵌段共聚物自组装所形成的胶束可以发生从球状到棒状再到囊泡状的转变。通过对各组分的相互作用对数随溶剂尺寸变化曲线的分析发现,增大溶剂尺寸会使溶剂的溶解性变差,由此引发体系中的一系列形态转变。此外,通过对体系自组装形貌结构相图的分析发现,增大溶剂尺寸或增加疏水作用同减小亲水作用对于自组装形态的改变具有同等效果。     

梳型聚合物在固液界面吸附形态的Monte Carlo模拟

采用Monte Carlo模拟方法对PAA/PEO梳型聚合物在固液界面吸附形态进行了模拟,得到了聚合物在液相中聚集形态以及在固液界面上吸附形态的瞬时构型,同时获得了聚合物的吸附层厚度、均方回转半径和吸附在固液界面的各种链段数等微观信息. 结果证实：随着聚合物的接枝数Np增大,聚合物在液相中的扩散系数逐渐降低、相对粘度逐渐增大;当Np≥6时,羧基阴离子基团置于吸附层最外围,吸附层厚度近似等于PEO侧链长度,聚合物在固体表面形成空间排斥为主、静电排斥为辅的吸附状态;吸附聚合物分子密度过低或过高均不能起到良好的空间屏蔽或阻隔效应;吸附在固体粒子表面聚合物应该具有适宜的吸附-脱附自平衡能力.     

利用Monte Carlo进行MRI主磁体的优化设计

磁共振成像（MRI）中的磁体系统是MRI整体装置的主体,而主磁体作为磁体系统的核心,为整个磁体系统提供基础磁场。其磁场位型、均匀性直接关系到磁体系统其它组件的设计以及最终的性能。文中提出一种利用ANSYS中的概率设计——Monte Carlo进行主磁体优化的设计方法,使得中心场区的磁场偏差从几千ppm降低到120 ppm左右。达到设计的目的．     

Eulerian-Lagranigan simulation of aerosol evolution in turbulent mixing layer

The formation and evolution of aerosol in turbulent flows are ubiquitous in both industrial processes and nature. The intricate interaction of turbulent mixing and aerosol evolution in a canonical turbulent mixing layer was investigated by a direct numerical simulation (DNS) in a recent study (Zhou, K., Attili, A., Alshaarawi, A., and Bisetti, F. Simulation of aerosol nucleation and growth in a turbulent mixing layer. Physics of Fluids, 26, 065106 (2014)). In this work, Monte Carlo (MC) simulation of aerosol evolution is carried out along Lagrangian trajectories obtained in the previous simulation, in order to quantify the error of the moment method used in the previous simulation. Moreover, the particle size distribution (PSD), not available in the previous works, is also investigated. Along a fluid parcel moving through the turbulent flow, temperature and vapor concentration exhibit complex fluctuations, triggering complicate aerosol processes and rendering complex PSD. However, the mean PSD is found to be bi-modal in most of the mixing layer except that a tri-modal distribution is found in the turbulent transition region. The simulated PSDs agree with the experiment observations available in the literature. A different explanation on the formation of such PSDs is provided.     

基于漫反射光谱法下层组织信息的最佳探测位置的研究

由于人体组织结构的复杂性和个体差异性,采用光谱分析技术实现组织内部信息的检测方法中,仍存在着检测位置不明确的问题。采用多位置空间分辨漫反射光谱法对脂肪肌肉组织中内部信息的最佳探测位置进行了研究。由于目标组织为肌肉组织,为了消除由于不同人体皮下脂肪层厚度的差异以及目标层中多次后向散射光对测量结果引起的较大误差,并根据光在复杂生物组织中的传输模型,通过增加约束条件——两条理想的“香蕉型”路径—来定义有效光子比SNR,并以SNR作为评价最佳探测位置SDS_best的标准,对优化后的Monte Carlo仿真结果进行统计分析,分别研究了脂肪层厚度h_f、脂肪层吸收系数μ_af和肌肉层吸收系数μ_am与光源探测器间距SDS之间的关系,并以h_f为自变量与SDS_best建立线性回归模型。研究表明,(1)当0<h_f<0.6 cm时,μ_af和μ_am对SDS_best几乎没有影响,而h_f与SDS_best的建模相关系数R2为0.991 8;(2)任取脂肪层厚度值0.12与0.22 cm作预测,得到预测误差分别为0.030 14和0.020 16,预测误差均能控制在5%以内。该方法能更方便、快速地为测量组织内部信息确定最佳检测位置,并有效削弱浅表组织以及目标层中多次背向散射光的干扰。