不对称季铵盐Gemini表面活性剂的合成及性质

以N,N-二甲基脂肪胺和1,4-二溴丁烷为原料,合成了一系列具有不同疏水链的不对称Gemini表面活性剂C12H25(CH3)2N+(CH2)4N+(CH3)2CmH2m+1(C12-4-Cm,m=12,14,16,18),并通过1H NMR(核磁共振氢谱)、MS(质谱)和元素分析等方法鉴定其结构.采用表面张力法测定15℃时,m=14,16,18的临界胶束浓度ccmc值依次为7.56×10-7,9.72×10-7,1.23×10-6mol/L;对应的表面张力cγmc分别为28.46,30.08,28.71 mN.m-1.     

Predictions of pressure-induced structural transition,mechanical and thermodynamic properties of α-and β-Si₃N₄ ceramics:ab initio and quasi-harmonic Debye modeling

The plane-wave pseudo-potential method within the framework of ab initio technique is used to investigate the structural and elastic properties of α-and β-Si3N4.The ground-state parameters accord quite well with the experimental data.Our calculation reveals that α-Si3N4 can retain its stability to at least 40 GPa when compressed at 300 K.The α→β phase transformation would not occur in a pressure range of 0-40 GPa and a temperature range of 0-300 K.Actually,the α→β transition occurs at 1600 K and 7.98 GPa.For α-and β-Si3N4,the c axes are slightly more incompressible than the a axes.We conclude that β-Si3N4 is a hard material and ductile in nature.On the other hand,β-Si3N4 is also found to be an ionic material and can retain its mechanical stability in a pressure range of 0-10 GPa.Besides,the thermodynamic properties such as entropy,heat capacity,and Debye temperature of α-and β-Si3N4 are determined at various temperatures and pressures.Significant features in these properties are observed at high temperature.The calculated results are in good agreement with available experimental data and previous theoretical values.Many fundamental solid-state properties are reported at high pressure and high temperature.Therefore,our results may provide useful information for theoretical and experimental investigations of the Si3N4 polymorphs.     

L-色氨酸分子印迹壳聚糖膜的制备及透过选择性

以L-色氨酸为印迹分子,选取富含羟基和氨基的多功能团聚合物壳聚糖（CS）为基本成膜材料,通过相转化法结合碱液处理与硫酸交联两种后处理方式制备了L-色氨酸分子印迹CS膜（MIM）,采用红外光谱（FT-IR）对膜的组成和结构进行表征,通过渗透实验考察了分子印迹壳聚糖膜对L-色氨酸的分子识别性能,考察了碱液处理与硫酸交联两种后处理方式对膜的溶胀性以及MIM内物质传递的影响．     

铽配合物——蒙脱土新型复合发光材料的插层组装、表征和发光性能

合成了铽的配合物[TbL] (ClO₄)₃(L: 2, 2, 2', 2'-四[N-苯基-N-苄基(乙酰胺)-2-氧甲基]丁醚), 通过离子交换反应将配离子[TbL]³⁺插层组装到蒙脱土(MMT)层板间, 制备出了新型复合发光材料 [TbL]³⁺-MMT．用元素分析、X射线衍射、傅氏变换红外光谱和紫外-可见光谱对材料进行了表征, 对其荧光性质进行了研究．结果表明, 复合发光材料保持了蒙脱土良好的层柱结构特征和[TbL]³⁺离子的笼状结构特征, [TbL]³⁺离子以单层形式分布于蒙脱土层板间．在紫外光激发下, 复合发光材料发出较强的绿色荧光, 其发射光谱与相应配合物的发射光谱相似．与相应纯配合物比较, 复合发光材料单位质量Tb³⁺的相对荧光强度、荧光单色性和光稳定性有显著改善, 其激发波长向可见光区发生明显位移, 说明插层组装对相应配合物的激发波长有一定的调制作用.     

扫描质子微探针质子束刻写

质子束刻写技术利用MeV能量的聚焦质子束对抗蚀剂材料直接刻写m甚至nm尺度微结构。研究了质子束刻写中抗蚀剂胶层样品厚度与涂层机旋转速度的关系以及曝光对抗蚀剂的影响,解决了质子束刻写中抗蚀剂厚胶层样品的制备、固化、显影等技术问题,利用扫描质子微探针系统,在正型抗蚀剂胶层上刻写出m尺度的海宝图形、 双矩形结构,在负型抗蚀剂上刻写出m尺度的平行线条、十字形微结构。     

Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer

The density functional theory (B3LYP, B3P86) and the quadratic configuration-interaction method including single and double substitutions (QCISD(T), QCISD) presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ + }_{\rm g}$ state of sodium dimer in a number of basis sets. The conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and $\omega _{\rm e}$ results can be attained at the QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0~nm and is fitted to the analytic Murrell--Sorbie function. The spectroscopic parameters $D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$, $\omega _{\rm e}\chi _{\rm e}$, $\alpha _{\rm e}$ and $B_{\rm e}$ are calculated to be 0.7219~eV, 0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$, 0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational states is found when $J=0$ by solving the radial Schr\"{o}dinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants ($D_{\upsilon }\, H_{\upsilon }$, $L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are reported for the first time for the first 31 vibrational states when $J=0$.     

Electron dynamics of molecular frustrated double ionization driven by strong laser fields

We theoretically investigate the frustrated double ionization(FDI) of molecules with different alignment-dependence using a three-dimensional classical ensemble method. The numerical results show that the FDI probability decreases with increasing wavelength, which is similar to the wavelength dependence of the FDI probability of atoms. Tracing the classical trajectories reveals that the contributions to molecular FDI from single-recollision and multiple-recollision mechanisms are equal in the sh...