高雷诺数下非混相Rayleigh-Taylor不稳定性的格子Boltzmann方法模拟

本文采用相场格子Boltzmann方法研究了竖直微通道内中等Atwoods数流体的单模Rayleigh-Taylor不稳定性问题,系统分析了雷诺数对相界面动力学行为以及扰动在各发展阶段演化规律的影响.数值结果表明高雷诺数条件下,不稳定性界面扰动的增长经历了四个不同的发展阶段,包括线性增长阶段、饱和速度阶段、重加速阶段及混沌混合阶段.在线性增长阶段,我们计算获得的气泡与尖钉振幅符合线性稳定性理论,并且线性增长率随着雷诺数的增加而增大.在第二个阶段,我们观察到气泡与尖钉将以恒定的速度增长,获得的尖钉饱和速度略高于Goncharov经典势能模型的解析解[Phys.Rev.Lett.200288134502],这归因于系统中产生了多个尺度的旋涡,而涡之间的相互作用促进了尖钉的增长.随着横向速度和纵向速度的差异扩大,气泡和尖钉界面演化诱导产生的Kelvin–Helmholtz不稳定性逐渐增强,从而流体混合区域出现许多不同层次的涡结构,加速了气泡与尖钉振幅的演化速度,并在演化后期阶段,导致界面发生多层次卷起、剧烈变形、混沌破裂等行为,最终形成了非常复杂的拓扑结构.此外,我们还统计了演化后期气泡与尖钉的无量纲加速度,发现气泡和尖钉的振幅在后期呈现二次增长规律,其增长率系数分别为0.045与0.233.而在低雷诺条件下,重流体在不稳定性后期以尖钉的形式向下运动而轻流体以气泡的形式向上升起.在整个演化过程中,界面变得足够光滑,气泡与尖钉在后期的演化速度接近于常数,未观察到后期的重加速与混沌混合阶段.     

非均匀波导中的声聚焦

理论研究了声波在非均匀波导中的空间聚焦问题,利用多模态导纳法构建波导内任意位置处声压与入射声压在模态域的映射关系,计算使声波聚焦于空间某位置时的最佳入射波,并画出了相应的聚焦声场.研究了三种非均匀情况:水平变截面波导、含散射体波导以及声速垂直变化波导.结果表明,当输入最佳入射波时,在非均匀波导中可以产生良好的单点或多点声聚焦效果,声波的聚焦过程充分地利用了波导结构及介质非均匀性对声波的散射作用.     

NO分子宏观气体热力学性质的理论研究

采用量子统计系综理论,研究了基态NO分子宏观气体摩尔熵、摩尔内能、摩尔热容等热力学性质.首先应用课题组前期建立的变分代数法(variational algebraic method, VAM)计算获得了基态NO分子的完全振动能级,得到的VAM振动能级作为振动部分,结合欧拉-麦克劳林渐进展开公式的转动贡献,应用于经典的热力学与统计物理公式中,从而计算得到了1000-5000 K温度范围内NO宏观气体的摩尔内能、摩尔熵和摩尔热容.将不同方法计算得到的摩尔热容结果分别与实验值进行比较,结果表明基于VAM完全振动能级获得的结果优于其他方法获得的理论结果.振动部分采用谐振子模型对无限能级求和计算热力学性质的方法有一定的局限性,应当使用有限的完全振动能级进行统计求和.     

三维位势问题的梯度边界积分方程的新解法

三维位势问题的边界元分析中,关于坐标变量的边界位势梯度的计算是一个困难的问题. 已有一些方法着手解决这个问题,然而,这些方法需要复杂的理论推导和大量的数值计算. 本文提出求解一般边界位势梯度边界积分方程的辅助边值问题法. 该方法构造了与原边界值问题具有相同解域的辅助边值问题,该辅助边值问题具有已知解,因此通过求解此辅助边值问题,可获得梯度边界积分方程对应的系统矩阵,然后将此系统矩阵应用于求解原边值问题,求解过程非常简单,只需求解一个线性系统即可获得原边值问题的解. 值得注意的是,在求解原边值问题时,不再需要重新计算系统矩阵,因此辅助边值问题法的效率并不很差. 辅助边值问题法避免了强奇异积分的计算,具有数学理论简单、程序设计容易、计算精度高等优点,为坐标变量梯度边界积分方程的求解提供了一个新的途径. 3个标准的数值算例验证了方法的有效性.      

Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

Path integral quantization corresponding to the deformed Heisenberg algebra

In this paper, the deformation of the Heisenberg algebra, consistent with both the generalized uncertainty principle and doubly special relativity, has been analyzed. It has been observed that, though this algebra can give rise to fractional derivative terms in the corresponding quantum mechanical Hamiltonian, a formal meaning can be given to them by using the theory of harmonic extensions of function. Depending on this argument, the expression of the propagator of the path integral corresponding to the deformed Heisenberg algebra, has been obtained. In particular, the consistent expression of the one dimensional free particle propagator has been evaluated explicitly. With this propagator in hand, it has been shown that, even in free particle case, normal generalized uncertainty principle and doubly special relativity show very much different result.     

Identifying the viscoelastic properties of soft matter from the indentation response of a hard film-soft substrate system

The indentation technique is widely used in measuring the mechanical properties of soft matter at the microscale or nanoscale,but still faces challenges by these unique properties as well as the consequent strong surface adhesion, including the strong nonlinear effect, unclear judgment of the contact point, difficulties in estimating the contact area, and the risk of the indenter piercing the sample. Here we propose a two-step method to solve these problems: lay a hard film on a soft matter, and obtain the viscoelastic properties of this soft matter through the indentation response of this composite structure. We first establish a theoretical indentation model of the hard film-soft substrate system based on the theory of plates, elastic-viscoelastic correspondence principle and Boltzmann superposition principle. To verify the correctness of this method, we measure the mechanical properties of the methyl vinyl silicone rubber(MVSR) covered by a Cu nanofilm. Finally, we test the effectiveness and error sensitivity of this method with the finite element method(FEM). The results show that our method can accurately measure the mechanical properties of soft matter, while effectively circumventing the problems of the traditional indentation technique.     

An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance

Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.     

Te溶剂Bridgman法CdMnTe晶体核辐射探测器的制备和表征

碲锰镉(CdMnTe)作为性能优异的室温核辐射探测器材料,可用于环境监测和工业无损检测领域。本文中采用Te溶剂Bridgman法生长In掺杂Cd_0.9Mn_0.1Te晶体,制备成10 mm×10 mm×2 mm大小的室温单平面探测器,研究了该探测器对²⁴¹Am@59.5 keV γ射线源的能谱响应。通过表征红外透过率、电阻率以及探测器能谱响应等参数,综合评定了探测器用CdMnTe晶体的质量、电学和探测器性能。结果表明,晶片的红外透过率均在55%以上,最好可达到60%。采用湿法钝化,100 V偏压下的漏电流由钝化前的9.48 nA降为钝化后的7.90 nA,钝化后的电阻率为2.832×10¹⁰ Ω·cm。在-400 V反向偏压下,CdMnTe探测器对²⁴¹Am@59.5 keV γ射线源的能量分辨率在钝化前后分别为13.53%和12.51%,钝化后的电子迁移率寿命积为1.049×10^-3 cm²/V。研究了探测器的能量分辨率随电压的变化特性,当偏压≤400 V时,探测器的能量分辨率主要由载流子的收集效率决定,而当偏压>400 V时,能量分辨率由漏电流决定。本文研究结果表明,Te溶剂Bridgman法生长的CdMnTe晶体质量较好,电阻率和电子迁移率寿命积满足探测器制备需求。     

近紫外激发Gd2ZnTiO6∶Eu3+,Li+红色荧光粉的制备及荧光性能

采用溶胶-凝胶法成功制备出系列Eu³⁺掺杂和Li⁺、Eu³⁺共掺杂Gd₂ZnTiO₆红色荧光粉,并研究Li⁺、Eu³⁺掺杂对样品的晶体结构、微观形貌及发光性能的影响。结果显示,所制备的Gd₂ZnTiO₆∶Eu³⁺,Li⁺(GZT∶Eu³⁺,Li⁺) 荧光粉为双钙钛矿结构,属于单斜晶系(空间群:P2₁/n),大小为10 μm的无规则形状的颗粒。在395 nm近紫外光的激发下,GZT∶Eu³⁺的发射光谱展示出典型的Eu³⁺线状特征光谱,发射峰中心位于615 nm处,归属于Eu³⁺的⁵D₀→⁷F₂跃迁。Eu³⁺的最佳掺杂浓度为0.07(摩尔分数),样品显示明显的浓度猝灭效应,其机制为电偶极子-电偶极子(d-d)相互作用。此外,研究还发现,Li⁺掺杂对样品的晶体结构、微观形貌没有影响,但是一定量的Li⁺掺杂可以显著增强样品的荧光强度。当Li⁺浓度为0.05时,荧光粉发射主峰强度增强程度最大,提高至原来的4.3倍,说明通过Li⁺、Eu³⁺共掺杂可以获得高亮度的GZT红色荧光粉。GZT∶0.14Eu³⁺,0.05Li⁺荧光粉的CIE色坐标为(0.631 1,0.375 3)与标准红光色坐标(0.670,0.330)较为接近,是一种潜在的LED用红色荧光粉。