用数字化实验探究含氟牙膏背后的化学原理

为了说明含氟牙膏刷牙预防龋齿背后的化学原理,用鸡蛋壳代替牙齿设计了数字化实验。利用电导率传感器研究鸡蛋壳存在沉淀溶解平衡,利用压强传感器研究含氟牙膏水泡过的鸡蛋壳具有抗酸性,利用Logger Pro的线性拟合功能得到鸡蛋壳与盐酸反应的速率曲线,说明F-的保护时间有限。并从理论上分析了上述现象产生的原因。     

新型环己烯酮衍生物的合成

根据活性基团拼接原理,以烯草酮为先导化合物,通过修饰其肟醚位,引入具有除草活性的环苯草酮肟醚结构,设计并合成了一个新型的环己烯酮衍生物(7)。以对氯苯酚为原料,经取代、还原、卤代、肟醚化、水解等5步反应制得O-［2-(4-氯苯氧基)丙基］-羟胺盐酸盐(5); 5与5-［2-(乙硫基)丙基］-3-羟基-2-丙酰基-2-环己烯-1-酮反应合成了7,其结构经¹H NMR, ¹³C NMR, IR, ESI-MS和元素分析表征。     

Sn掺杂Ⅰ型单晶笼合物Sr8Ga16Si30的能带及电子结构研究

Ⅰ型Sr填充Si基单晶笼合物为具有较高热电性能的热电材料.基于第一性原理分别对Sr填充Si基笼合物Sr8Ga16Si30-xSnx(x=0、1、5、10)的能带结构和态密度进行计算,结果表明随着Sn原子含量的增加,笼合物晶格常数变大,带隙变小,Sn原子和Si原子的共同作用使得材料能带结构发生改变,Sn掺杂使得材料的带边结构不对称性加剧,表明其因具有较为优越的热电性能.     

Mechanical model of round window membrane under reverse excitation

According to the vibration characteristics of the round window, a mechanical model of a round window membrane is established. The Euler equation of the round window and the complementary boundary conditions are derived by the variational principle. Combined with the Bessel function, an analytical solution of the round window displacement is obtained by MATHEMATICA. Combined with clinical characteristics of round window membrane lesion, the effect of sound transmission due to thickening of the round window membrane caused by the otitis media, shrinkage of the round window membrane area caused by otosclerosis, and hardening of the round window membrane itself is analyzed. The results show that with thickening of the round window membrane, the displacement of the round window membrane is decreased. In the meantime, with hardening of the round window membrane and shrinkage of the membrane area, the maximum displacement of the round window membrane is gradually reduced, leading to a decrease in sound transmission. Thus, the analytical analysis can avoid interference of environment and the technical level of personnel, and it can evaluate transmission performance of the round window membrane efficiently, providing a theoretical basis for the reverse excitation of artificial prosthesis.     

圆环旋转黏性液体射流破碎液滴粒径与速度数量密度分布相关性研究

压力旋流喷嘴被广泛应用于航空发动机、船用发动机、车用汽油缸内直喷发动机、燃气轮机等动力机械的燃油喷射系统中.以压力旋流喷嘴射流为研究对象,开展了圆环旋转黏性液体射流破碎液滴粒径与速度数量密度分布相关性问题研究.对于液体射流,以往的研究往往对破碎液滴粒径数量密度分布或速度数量密度分布进行单独研究,对于这两种数量密度分布之间关系的研究较少;从相关性的角度对圆环旋转黏性液体射流破碎液滴粒径与速度数量密度分布之间的关系进行研究.采用最大熵原理方法建立了圆环旋转黏性液体射流破碎液滴粒径与速度联合概率密度函数.对圆环旋转黏性液体射流破碎液滴粒径与速度联合概率密度函数进行了讨论,对圆环旋转黏性液体射流破碎液滴粒径数量密度分布与速度数量密度分布的相关性问题进行了研究.研究结果表明,为了给出正确的圆环旋转黏性液体射流破碎液滴粒径与速度联合概率密度函数,射流守恒约束条件中必须同时包括质量守恒定律、动量守恒定律以及能量守恒定律;破碎液滴粒径的数量密度分布与速度数量密度分布密切相关;射流旋转强度对破碎液滴粒径数量密度与速度数量密度分布结构影响不大,对破碎液滴粒径数量密度和速度数量密度的分布区域影响较大.      

厚板的高阶剪切变形理论研究

已有多种厚板理论和高阶剪切变形模型,但仍需要进一步研究以更加完善.首先根据平均转角及上下表面剪应力自由这两个条件,提出了具有统一高阶剪切变形模型的中面位移模式,并将之表示为正交分解形式.根据正交特性,定义了板的广义应力;运用板问题应变能密度表示的等价性,提出了与广义应力功共轭的广义应变表示形式,建立了板的本构关系.证明了不同转角定义时虚功原理板理论表示的客观性,以及与三维弹性理论表示的等价性.运用虚功原理,建立了变分自洽的高阶厚板理论和变分渐近的低阶厚板理论,推导了相应的平衡方程及边界条件,分析了与已有板理论的异同.以广义应力形式建立了厚板理论的平衡方程,厘清了不同转角表示时板理论间的关系、低阶厚板理论与高阶厚板理论间的关系以及剪切系数计算等若干基本问题.对圣维南扭转问题的求解证明了该理论的正确性.      

相空间中非保守系统的Herglotz广义变分原理及其Noether定理

与经典变分原理相比,基于由微分方程定义的作用量的Herglotz广义变分原理给出了非保守动力学系统的一个变分描述,它不仅能够描述所有采用经典变分原理能够描述的动力学过程,而且能够应用于经典变分原理不能适用的非保守或耗散系统.将Herglotz广义变分原理拓展到相空间,研究相空间中非保守力学系统的Herglotz广义变分原理与Noether定理及其逆定理.首先,提出相空间中Herglotz广义变分原理,给出相空间中非保守系统的变分描述,导出相应的Hamilton正则方程;其次,基于非等时变分与等时变分之间的关系,导出相空间中Hamilton-Herglotz作用量变分的两个基本公式;再次,给出Noether对称变换的定义和判据,提出并证明相空间中非保守系统基于Herglotz变分问题的Noether定理及其逆定理,揭示了相空间中力学系统的Noether对称性与守恒量之间的内在联系.在经典条件下,Herglotz广义变分原理退化为经典变分原理,与之相应的相空间中的Noether定理退化为经典Hamilton系统的Noether定理.文末以著名的Emden方程和平方阻尼振子为例说明上述方法和结果的有效性.     

Skin formation in drying a film of soft matter solutions:Application of solute based Lagrangian scheme

When a film of soft matter solutions is being dried, a skin layer often forms at its surface, which is a gel-like elastic phase made of concentrated soft matter solutions. We study the dynamics of this process by using the solute based Lagrangian scheme which was proposed by us recently. In this scheme, the process of the gelation(i.e., the change from sol to gel) can be naturally incorporated in the diffusion equation. Effects of the elasticity of the skin phase, the evaporation rate of the solvents, and the initial concentration of the solutions are discussed. Moreover, the condition for the skin formation is provided.     

First principle study of LiXS_2(X=Ga,In) as cathode materials for Li ion batteries

From first principle calculations, we demonstrate that LiXS_2(X = Ga, In) compounds have potential applications as cathode materials for Li ion batteries. It is shown that Li can be extracted from the LiXS_2 lattice with relatively small volume change and the XS_4 tetrahedron structure framework remains stable upon delithiation. The theoretical capacity and average intercalation potential of the LiGaS_2(LiInS_2) cathode are 190.4(144._2) m Ah/g and 3.50 V(3.53 V). The electronic structures of the LiXS_2 are insulating with band gaps of _2.88 eV and 1.99 eV for X = Ga and In, respectively.However, Li vacancies, which are formed through delithiation, change the electronic structure substantially from insulating to metallic structure, indicating that the electrical conductivities of the LiXS_2 compounds should be good during cycling.Li ion migration energy barriers are also calculated, and the results show that Li ion diffusions in the LiXS_2 compounds can be as good as those in the currently widely used electrode materials.