基于Rietveld精修方法解析Bi2O3的原子热振动

三氧化二铋(Bi₂O₃)是氧离子导电体,为了获得它的原子热振动各向同性温度因子,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,利用Rietveld 精修方法的RIETAN-2000 程序对所得实验结果进行了晶体结构精修,通过最大熵方法(MEM)解析得到了粉末晶体的等高电子密度分布三维(3D) 和二维(2D)可视化图谱。结果表明,各原子Bi₍₁₎、Bi₍₂₎、O₍₁₎、O₍₂₎和O₍₃₎的原子热振动各向同性温度因子分别为0.004 938 nm²、0.004 174 nm²、0.007 344 nm²、0.007 462 nm²、和0.007 857 nm²,等高电子密度分布的可视化,进一步验证了晶体结构模型和原子位置的准确性,这些参数对研究晶体材料的热性质具有一定参考意义。     

Sc、Ce掺杂CrSi2的电子结构与光学性质的第一性原理

采用基于密度泛函理论的第一性原理赝势平面波方法对Sc、Ce单掺和共掺后CrSi₂的几何结构、电子结构、复介电函数、吸收系数和光电导率进行了计算。结果表明:Sc、Ce掺杂CrSi₂的晶格常数增大,带隙变小。本征CrSi₂的带隙为0.386 eV,Sc、Ce单掺及共掺CrSi₂的禁带宽度分别减小至0.245 eV、0.232 eV、0.198 eV,费米能级均向低能区移动进入价带。由于Sc的3d态电子和Ce的4f态电子的影响,Sc、Ce掺杂的CrSi₂在导带下方出现了杂质能级。掺杂后的CrSi₂介电函数虚部第一介电峰峰值增加且向低能方向移动,说明Sc、Ce掺杂使得CrSi₂在低能区的光跃迁强度增强,Sc-Ce共掺时更明显。Sc、Ce掺杂的CrSi₂吸收边在低能方向发生红移,在能量大于21.6 eV特别是在位于31.3 eV的较高能量附近,本征CrSi₂几乎不吸收光子,Sc单掺和Sc-Ce共掺CrSi₂吸收光子的能力有所增强,并在E=31.3 eV附近形成了第二吸收峰。说明掺杂Sc、Ce改善了CrSi₂对红外和较高能区光子的吸收。在小于3.91 eV的低能区掺杂后的CrSi₂光电导率增加。在20.01 eV<E<34.21 eV时,本征CrSi₂光电导率为零,但Sc、Ce掺杂后的体系不为零,掺杂拓宽了CrSi₂的光响应范围。研究结果为CrSi₂基光电器件的应用与设计提供了理论依据。     

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this work, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.     

Distribution dependent stochastic differential equations

Due to their intrinsic link with nonlinear Fokker-Planck equations and many other applications, distribution dependent stochastic differential equations (DDSDEs) have been intensively investigated. In this paper, we summarize some recent progresses in the study of DDSDEs, which include the correspondence of weak solutions and nonlinear Fokker-Planck equations, the well-posedness, regularity estimates, exponential ergodicity, long time large deviations, and comparison theorems.     

Synthesis of trialkyl semithioglycolurils from alkylthiourea-glyoxal cyclic adducts and dialkylureas

Condensation of 1-alkyl-4,5-dihydroxyimidazolidine-2-thiones (monoalkylthiourea-glyoxal cyclic adducts) with 1,3-dialkylureas affords novel 1,4,6-trialkylsemithio- glycolurils having non-substituted NH group linked to C=S function. Such compounds can be accessed in two-stage one-pot reaction sequence from alkylthioureas and glyoxal followed by treatment of the resulting adduct with 1,3-dialkylureas     

Synthesis and crystal structures of novel glycoluril carboxylic acids conglomerates

The two novel conglomerates were obtained by crystallization of racemic (2'S,3aS,6aR)/(2'R,3aR,6aS) (glycoluril-1-yl)-3-methylbutanoic acid and (2'R,3aR,6aR)/(2'S,3aS,6aS) (4,6-dimethylglycoluril-1-yl)pentanoic acid synthesized by highly diastereoselective condensation of 4,5-dihydroxy- imidazolidin-2-ones with racemic ureido acids. The differences in the molecular geometry of synthesized racemates were studied by X-ray diffraction that showed them to crystallize as conglomerates in non-centrosymmetric space groups Pna2₁ and P2₁2₁2₁, respectively     

移动加热器法生长碲锌镉晶体的组分输运与界面形貌研究

移动加热器法(THM)生长碲锌镉晶体时,界面稳定性对晶体生长的质量有很大影响。本文基于多物理场有限元仿真软件Comsol建立了THM生长碲锌镉晶体的数值模拟模型,讨论了Te边界层与组分过冷区之间的关系,对不同生长阶段的物理场、Te边界层与组分过冷区进行仿真研究,最后讨论了微重力对物理场分布的影响,并对比了微重力与正常重力下的生长界面形貌。模拟结果表明,Te边界层与组分过冷区的分布趋势是一致的,在不同生长阶段,流场中次生涡旋的位置会发生移动,从而导致生长界面的形貌随着生长的进行发生变化,同时微重力条件下形成的生长界面形貌最有利于单晶生长。因此,在晶体生长的中前期,对次生涡旋位置的控制和对组分过冷的削弱,是THM生长高质量晶体的有效方案。     

A branch-and-bound method for the minimum k−enclosing ball problem

The minimum k-enclosing ball problem seeks the ball with smallest radius that contains at least k of m given points. This problem is NP-hard. We present a branch-and-bound algorithm on the tree of the subsets of k points to solve this problem. Our method is able to solve the problem exactly in a short amount of time for small and medium sized datasets.     

Synthesis of 29H,31H-phthalocyanine and chloro (29H,31H-phthalocyaninato) aluminum derivatives showed anti-cancer and anti-bacterial actions

Continuous administration of most chemotherapeutic drugs can induce different types of side effects. There has been growing interest in exploring an alternative approach to synthesizing compounds that are most effective and have fewer side effects. We synthesized 29H,31H-Phthalocyanine, and Chloro (29H,31H- phthalocyaninato) aluminum at low temperatures using lithium in the present study with diisopropylamide as the nucleophile. The physical characteristics of 29H,31H-Phthalocyanine, and Chloro (29H,31H- phthalocyaninato) aluminum were confirmed by FT-IR method, XRD, SEM, and the impact of these compounds on human colorectal carcinoma (HCT-116) and human cervical cells (HeLa) was examined. Treatment with 29H,31H-Phthalocyanine significantly decreased cancer cell growth and proliferation, as determined by MTT and DAPI staining analysis. In contrast, Chloro (29H,31H- phthalocyaninato) aluminum treatment did not show any inhibitory action on colon or cervical cancer cells. We also calculated the inhibitory concentration (IC50) of 29H,31H-Phthalocyanine, which was 30 µg/ml (HCT-116) and 33 µg/ml (HeLa cells). The antibacterial effectiveness of 29H,31H-Phthalocyanine, and chloro (29H,31H- phthalocyaninato) aluminum was studied using Enterococcus faecalis (E. faecalis). The CFU (colony frequency unit) assay confirmed significant activity against the test bacterium after treatment with 29H,31H-Phthalocyanine. However, no activity was seen upon treatment with chloro (29H,31H- phthalocyaninato) aluminum against E. faecalis.