Mechanistic model for the dielectric spectrum of a simple dielectric material

ABSTRACT

In this paper, we perform molecular dynamics simulations of a dielectric fluidic material composed of permanent molecular dipoles. The dielectric spectrum features two peaks at lower frequencies than the system phonon frequency. The primary peak is observed at all temperatures studied and shifts toward lower frequencies as the temperature decreases. During this shift, the secondary peak emerges with a higher peak frequency than the primary peak. The secondary peak amplitude increases as the temperature decreases. Both peaks are dependent on the wavevector; in the small wavevector regime, the primary peak is shifted to higher frequencies as the wavevector squared and the secondary peak amplitude increases as the wavevector increases, but shows no shift in frequency. From the polarisation balance equation, we propose a model for the dielectric spectrum. This captures the spectrum features, and we conjecture that the primary peak is due to dipole moment correlations (Debye-type) and the secondary peak is due to the correlation between the dipole moment and a microscopic local field.     

A new non-perturbative approach in quantum mechanics for time-independent Schr?dinger equations

A new non-perturbative approach is proposed to solve time-independent Schr?dinger equations in quantum mechanics.It is based on the homotopy analysis method(HAM)that was developed by the author in 1992 for highly nonlinear equations and has been widely applied in many fields.Unlike perturbative methods,this HAM-based approach has nothing to do with small/large physical parameters.Besides,convergent series solution can be obtained even if the disturbance is far from the known status.A nonlinear harmonic oscillator is used as an example to illustrate the validity of this approach for disturbances that might be one thousand times larger than the possible superior limit of the perturbative approach.This HAM-based approach could provide us rigorous theoretical results in quantum mechanics,which can be directly compared with experimental data.Obviously,this is of great benefit not only for improving the accuracy of experimental measurements but also for validating physical theories.     

Flow physics of normal and abnormal bioprosthetic aortic valves

Flow physics of transvalvular flows in the aorta with bioprosthetic valves are investigated using computational modelling. For the efficient simulations of flow-structure-interaction in transvalvular flows, a simplified, reduced degree of freedom valve model is employed with a sharp interface immersed boundary based incompressible flow solver. Simulations are performed for normal as well as abnormal valves with reduced leaflet motion that models the effect of early leaflet thrombosis. The structure of the aortic jet and the hemodynamic stresses on the aortic wall are analysed to understand the hemodynamic impacts and possible long-term clinical implications of sub-clinical, reduced leaflet motion. The simulation results have shown that the reduced leaflet motion tilts the direction of aortic jet and generates stronger flow separation and re-attachment on the aortic wall downstream from the reduced motion leaflets. The modified flow pattern increases the wall pressure fluctuation and average wall shear stress on the downstream aortic wall, and results in the asymmetric oscillatory shear index distributions, which may have long-term clinical implications such as aortic wall damage and remodelling.     

Investigation on the effect of density ratio on the convergence behavior of partitioned method for fluid–structure interaction simulation

In order to investigate the effect of density ratio of fluid and solid on the convergence behavior of partitioned FSI algorithm, three strong-coupling partitioned algorithms (fixed-point method with a constant under-relaxation parameter, Aitken’s method and Quasi-Newton inverse least squares (QN-ILS) method) have been considered in the context of finite element method. We have employed the incompressible Navier–Stokes equations for a Newtonian fluid domain and the total Lagrangian formulation for a non-linear motion of solid domain. Linear-elastic (hyper-elastic) model has been employed for solid material with small (large) deformation. A pulsatile inlet-flow interacting with a 2D circular channel of linear-elastic material and a pressure wave propagation in a 3D flexible vessel have been simulated. Both linear-elastic and hyper-elastic (Mooney–Rivlin) models have been adopted for the 3D flexible vessel. From the present numerical experiments, we have found that QN-ILS outperforms the others leading to a robust convergence regardless of the density ratio for both linear-elastic and hyper-elastic models. On the other hand, the performances of the fixed-point method with a constant under-relaxation parameter and the Aitken’s method depend strongly on the density ratio, relaxation parameter selected for coupling iteration, and degree of deformation. Although the QN-ILS of this work is still slower than a monolithic method for serial computation, it has an advantage of easier parallelization due to the modularity of the partitioned FSI algorithm.     

均匀磁场下碳离子笔形束的剂量变化分析及位置修正方法

分析外加均匀磁场对于碳离子笔形束剂量分布的影响,并考虑修正这种影响,为磁共振成像引导碳离子放射治疗的临床应用提供指导。本文利用蒙特卡罗方法模拟计算了不同能量碳离子笔形束在不同强度磁场下的剂量分布情况,发现垂直于碳离子束入射方向的均匀磁场对于碳离子笔形束射程缩短的影响很小,磁场对碳离子束的主要影响是引起束流横向偏转,特别是碳离子束布拉格峰位置的横向侧移。横向侧移程度与碳离子束的能量和磁场强度相关,根据模拟结果,得到了一个计算碳离子束布拉格峰在磁场中相对横向偏转的方程,并提出一种校正外加磁场引起的碳离子束布拉格峰横移的角度修正方法。这些结果可用于指导磁共振图像引导碳离子放射治疗计划系统的研发。     

砂岩方梁断裂过程区范围的实验确定方法

裂纹前端的断裂过程区是引起岩石非线性断裂及尺寸效应的主要原因。利用数字图像相关技术对砂岩开展了三点弯曲梁实验,获得观测区域高精度的全场位移和应变数据,根据断裂韧带区域水平位移和水平应变的分布特征,结合裂尖岩石颗粒变化的微观分析,提出采用裂纹尖端水平位移波动性和水平应变突变性所得到的波动系数和水平应变突变值,确定断裂过程区形状和临界尺寸的方法。结果表明:砂岩断裂过程区的形状为不规则的狭长带状区域,断裂过程区的临界长度为11~13mm,临界宽度为1.58~2.36mm。断裂过程区区域内形变在趋向裂尖时呈指数增加,但其单位区域内的形变增量呈波动状态。该方法能够更加准确判断岩石断裂过程区的范围,有助于分析岩石的非线性断裂特性。     

基于贝叶斯网络的船舶港口国监督检查滞留风险研究

针对港口国监督(Port State Control, PSC)检查的复杂性和不确定性, 基于贝叶斯网络理论构建船舶PSC检查滞留风险分析模型. 以东京备忘录(Tokyo MOU)中2014~2017年船舶PSC检查样本数据为基础, 运用R语言bnlearn包进行贝叶斯网络的结构及参数学习. 同时分别执行贝叶斯网络的正向、逆向推理, 定量表示各风险因素与滞留结果之间的相互作用关系, 找出导致船舶滞留的高风险因素, 实现不确定环境下船舶PSC检查滞留风险的全面动态分析. 实证表明, 模型具有较高的精确度, 可为检查人员的滞留决策及航运公司的安全风险管理提供有效依据.     

A solvent-governed surface state strategy for rational synthesis of N and S co-doped carbon dots with multicolour fluorescence

ABSTRACT

Multicolour emissive carbon dots (CDs) are widely investigated by virtue of their merits on fluorescent properties. Method on heteroatom doping assisted with various solvents has been proved efficient in achieving multiple-colour-emissive CDs, especially long-wavelength emission. Herein, a synthesis of multicolour-emissive CDs by controlled surface function is reported. By tuning the thermal-pyrolysis temperature and molar ratio of reactants, optimal emission of the resulted CDs gradually shifts from blue to yellow light with the assistance of different solvents. According to the emissive relationship dependent on excitation, fluorescence lifetimes, and FT-IR of these CDs, the different surface states participated with S and N elements on the surface of carbogenic core govern fluorescent colours of the CDs. In terms of the applications, blue CDs (B-CDs) exhibits high sensitivity for ion detections of Ag⁺ and Fe³⁺, which is further illustrated to have different quenching mechanisms each other because that these ions have the affinity interaction with different surface groups of the CDs. Moreover, blue and yellow CDs solutions are mixed with PVP water solution to fabricate white-light CDs/PVP film, which exhibits stable fluorescence with a CIE coordinate of (0.32, 0.33) and endows these CDs as potentially fluorescent nanomaterial in the solid state lighting field.     

国内外化学相异构想研究的进展与启示*

国内外有关化学学科的相异构想研究主要包括对学生相异构想进行诊断及其原因分析,以及开发有效的教学模式或策略对学生相异构想进行概念转变。通过对国内外相关研究现状的分析,为相异构想的后续研究提供思路。