Crystal structures and properties of two hydrated conglomerate forms of the heart‐rate‐lowering agent ivabradine hydrochloride

Ivabradine hydrochloride (IVA‐HCl) (systematic name: {[3,4‐dimethoxybicyclo[4.2.0]octa‐1(6),2,4‐trien‐7‐yl]methyl}[3‐(7,8‐dimethoxy‐2‐oxo‐2,3,4,5‐tetrahydro‐1H‐3‐benzazepin‐3‐yl)propyl]methylazanium), is a novel medication used for the symptomatic management of stable angina pectoris. In many recent patents, it has been claimed to exist in a very large number of polymorphic, hydrated and solvated phases, although no detailed analysis of the structural features of these forms has been published to date. Here, we have successfully crystallized the tetrahydrate form of IVA‐HCl (form β), C₂₇H₃₇N₂O₅⁺·Cl^?·4H₂O, and elucidated its structure for the first time. Simultaneously, a new crystal form of IVA‐HCl, i.e. the hemihydrate (form II), C₂₇H₃₇N₂O₅⁺·Cl^?·0.5H₂O, was discovered. Its crystal structure was also accurately determined and compared to that of the tetrahydrate form. While the tetrahydrate form of IVA‐HCl crystallized in the orthorhombic space group P2₁2₁2₁, the new form (hemihydrate) was solved in the monoclinic space group P2₁. Detailed conformational and packing comparisons between the two forms have allowed us to understand the role of water in the crystal assembly of this hydrochloride salt. The stabilities of the two forms were compared theoretically by calculating the binding energy of the water in the crystal lattice using differential scanning calorimetry (DSC). The stability experiments show that the tetrahydrate is stable under high‐humidity conditions, while the hemihydrate is stable under high‐temperature conditions.     

白光LED用LiBaBO3:Eu2+材料发光特性研究

采用高温固相法制备了LiBaBO3:Eu2+绿色发光材料.测量了Eu2+浓度为1 mol%时样品的激发与发射光谱,其发射光谱为双峰宽谱,主峰分别为482和507 nm,与理论计算值符合很好;监测482 nm发射峰时,对应激发光谱的峰值为287和365 nm,监测507 nm发射峰时,对应的激发峰为365和405 nm.研究了Eu2+浓度对材料发射光谱的影响,结果显示,随Eu2+浓度的增大,蓝、绿发射峰均发生了红移,当Eu2+浓度大于3 mol%时,蓝色发射峰消失,只有绿色发射峰存在.测量了LiBaBO3:Eu2+材料发光强度随Eu2+浓度的变化情况,结果显示随Eu2+浓度的增大发光强度呈现先增大后减小的趋势,在Eu2+浓度为3 mol%时到达峰值,根据Dexter理论,其浓度猝灭机理为电偶极-偶极相互作用.     

相变引起金属靶板异常层裂的应力波分析

 采用唐志平等提出的一种简单混合相相变本构模型,运用特征线分析方法,通过对靶板中弹塑性波和宏观相边界传播情况的分析,对一些异常层裂现象产生的机理给出了理论解释。分析表明,（逆）相变过程的发生会强烈地改变靶板中的冲击波波形,形成所谓的三波结构和稀疏冲击波,板中某些位置还可能出现驻定相边界,各波系间的相互作用更加复杂,从而可能导致一些特殊层裂现象的发生。     

Schottky Barrier Formation at a Carbon Nanotube-Scandium Junction

Recent experiment shows that scandium （Sc） can make a good performance contact with carbon nanotubes （CNTs） to fabricate n-type field effect transistor （n-FET）. We study the Schottky barrier （SB） of scandium （Sc） and palladium （Pd） with a （8,0） single-wall CNT （SWCNT） using first-principles calculation. It is found that the p-type SB height （SBH） of the Pd-CNT contact is about 0.34 eV, which is in good agreement with the experimental data. For the Sc-CNT contact, an n-type contact is formed and the SBH is about O.08eV in agreement with the experimental observations. Our calculation demonstrates that by contacting CNT with Pd and Sc, p-FET and n-FET can be fabricated, respectively. The dipole effect at the interface is used to explain our result.     

Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation

We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site （by Na and Cr） and metal-site （by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr） doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage.     

Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence

The non-equilibrium Green＇s function （NEGF） technique provides a solid foundation for the development of quantum mechanical simulators. However, the convergence is always of great concern. We present a general analytical formalism to acquire the accurate derivative of electron density with respect to electrical potential in the framework of NEGF. This formalism not only provides physical insight on non-local quantum phenomena in device simulation, but also can be used to set up a new scheme in solving the Poisson equation to boost the performance of convergence when the NEGF and Poisson equations are solved self-consistently. This method is illustrated by a simple one-dimensional example of an N＋＋ N＋ N＋＋ resistor. The total simulation time and iteration number are largely reduced.     

基于等效热降理论的热力系统热经济性矩阵分析方法及其应用

将矩阵和虚拟热力系统的思想引入等效热降理论,构造了基于等效热降理论的热力系统热经济性计算通用矩 阵方程,有效克服了目前新兴的热经济性矩阵分析方法需要联立其他方程才能求解系统最终热经济性指标的缺陷,具有通 用性、精确度和易于程序化的特点。算例说明了方法的有效性。     

Diffuse Backscattering Mueller Matrices Patterns from Turbid Media

We present experimental measurements and theory of the diffusely backscattered Mueller matrix patterns that arise from illuminating a turbid medium with a polarized laser beam. Our technique employs polarized light from a He-Ne laser (λ=632.8nm) focused onto the surface of the scattering medium. A surface area of approximately 2×2 cm² centred on the light input point is imaged through polarization analysis optics onto a CCD camera. The Mueller matrix is reconstructed by 49 intensity measurements with various orientations of polarizer and analyser. The measured Mueller matrix of polystyrene spheres is compared with the theory result of incoherent scattering of light by spheres. It shows that the azimuthal patterns of the Mueller matrix are determined by the symmetry of the turbid media and the shape of scattering particles. The result is further proved by experiments with polystyrene spheres of different concentrations in de-ionized water.     

高强度聚乙烯醇水凝胶微球的制备

以三氯甲烷/丙酮为凝固液, 用高压静电技术制备了高强度、物理交联的聚乙烯醇(PVA)水凝胶微球. 研究了凝固液组成、PVA溶液浓度、温度和湿度、电场强度、进样速度及微球冷冻次数等对PVA微球的形貌、粒径和强度的影响. 结果表明, 采用常压水蒸气控制PVA溶液温度与湿度的高压静电技术, 可克服高浓度PVA溶液在强电场下出现微丝现象, 形成的水凝胶微球具有强度高、粒径在一定范围内可控的特点.     

窗口声阻抗对锆相变动力学的影响

基于磁驱动加载装置CQ-4开展了锆的斜波压缩相变实验,研究了锆样品后表面窗口声阻抗对相变波形的影响.实验结果显示,锆后表面为较低声阻抗窗口(自由面和LiF窗口)时,相变起始对应的特征粒子速度约331.0 m/s,而高阻抗蓝宝石窗口时,特征粒子速度约301.9 m/s,特征速度对应的压力从约9.14 GPa下降到8.27 GPa.相变对应的速度特征拐点是与多种因素相关的实验信息,因此它对应的压力并不是材料属性参数相变压力.结合基于热力学Helmholtz自由能的多相状态方程和非平衡相变动力学方程开展了锆的相变动力学数值模拟研究,相变弛豫时间为30 ns,计算结果与三种情况的实验结果符合良好,可以较好地模拟斜波压缩下锆的弹塑性转变、相变等物理过程.在压力-比容和温度-压力热力学平面,相变前锆的准等熵线与冲击绝热线差异很小,相变后准等熵线都位于冲击绝热线下方,随着压力的增加准等熵线和冲击绝线偏差越来越大,温度-压力平面中在20 GPa时相差约100 K.相变开始后,由于相变引起比容的间断,导致锆的拉氏声速迅速下降约7%,相变完成后拉氏声速恢复到体波声速.