Comment on “Extending Hirshfeld‐I to bulk and periodic materials”

In recent years, several methods have been developed that partition the electron density among atoms using spherically symmetric atomic weights. D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (J. Comput. Chem. 2012, doi: 10.1002/jcc.23088) recently reported a periodic implementation of the Hirshfeld‐I method that uses a combination of Becke‐style and uniform integration grids and modified atomic reference densities to compute net atomic charges in periodic materials. Herein, this method is discussed in the context of earlier periodic implementations of the Hirshfeld‐I method, the Iterated Stockholder Atoms method, and the density derived electrostatic and chemical method.     

Thermotropic liquid crystal behaviour of gemini imidazolium-based ionic amphiphiles

Thermotropic ionic liquid crystals (LCs) are useful for a number of applications such as anisotropic ion transport and as organised reaction media/solvents because of their ordered fluid properties and intrinsic charge units. A large number of different ionic LC architectures are known, but only a handful of examples of gemini (i.e. paired or dimeric) ionic LCs have been prepared and studied. In this work, a series of 20 new symmetric, imidazolium-based, gemini cationic LCs containing two bridged imidazolium cations and two pendant alkyl chains was synthesised, and the thermotropic LC behaviours were characterised. The imidazolium unit provides a highly tunable and modular platform for the design and synthesis of gemini cationic LCs which offers excellent structure control. As expected, the thermotropic LC properties of these new amphilphilic, gemini ionic LCs were found to be strongly influenced by the length of the spacer between the imidazolium units, the length of the pendant alkyl tails, and the nature of the anion. Smectic A (SmA) thermotropic LC phases were observed in more than half of the gemini imidazolium LC systems studied.     

Synthesis,characterisation and ion exchange properties of hybrid organic–inorganic composite material: polyacrylamide zirconium (IV) iodosulphosalicylate

ABSTRACT

Contamination of groundwater by heavy metal is one of the most emerging and serious environmental problems. There are so many methods which are available to overcome these problems. Among various available methods, hybrid organic–inorganic ion exchange resin has become more popular due to certain advantages over other available conventional methods; hence, in the present proposed work, we synthesised a hybrid organic–inorganic composite material polyacrylamide zirconium (IV) iodosulphosalicylate by using the sol-gel technique. Synthesised resin was characterised by various methods like Infrared spectroscopy and Thermogravimetric analysis-Differential thermal analysis. Various samples of this ion exchange resin are prepared by changing the condition of synthesis, i.e. concentration of acrylamide to rationalise the ion exchange capacity of the synthesise hybrid organic–inorganic ion exchange resins. A mixture of 0.1 M potassium iodate, 0.1 M sulphosalicylic acid and 0.1 M acrylamide was added dropwise to 0.4 M zirconium oxychloride accompanied by constant stirring for 8 h using magnetic stirrer at 70°C to yield polyacrylamide zirconium (IV) iodosulphosalicylate with maximum ion exchange capacity. Ion exchange capacity of synthesised resin was determined by column method and the maximum ion exchange capacity was found for Pb(II). Determination of k_d values shows that the resin was highly selective for Pb (II).The selectivity for Pb was also evaluated by using certain binary mixture separation such as Ni (II)-Pb(II), Cu(II)-Pb(II), Cd(II)-Pb(II), Sr(II)-Pb(II), Ba(II)-Pb(II),Zn(II)-Pb(II) and Mg(II)-Pb(II).     

Synthesis of Thermally Stable Energetic 1,2,3‐Triazole Derivatives

Various thermally stable energetic polynitro‐aryl‐1,2,3‐triazoles have been synthesized through Cu‐catalyzed [3+2] cycloaddition reactions between their corresponding azides and alkynes, followed by nitration. These compounds were characterized by analytical and spectroscopic methods and the solid‐state structures of most of these compounds have been determined by using X‐ray diffraction techniques. Most of the polynitro‐bearing triazole derivatives decomposed within the range 142–319 °C and their heats of formation and crystal densities were determined from computational studies. By using the Kamlet–Jacobs empirical relation, their detonation velocities and pressures were calculated from their heats of formation and crystal densities. Most of these newly synthesized compounds exhibited high positive heats of formation, good thermal stabilities, reasonable densities, and acceptable detonation properties that were comparable to those of TNT.     

Local Structure Analysis and Modelling of Lignin-Based Carbon Composites through the Hierarchical Decomposition of the Radial Distribution Function

Carbonized lignin has been proposed as a sustainable and domestic source of activated, amorphous, graphitic, and nanostructured carbon for many industrial applications as the structure can be tuned through processing conditions. However, the inherent variability of lignin and its complex physicochemical structure resulting from feedstock and pulping selection make the Process-Structure-Property-Performance (PSPP) relationships hard to define. In this work, radial distribution functions (RDFs) from synchrotron X-ray and neutron scattering of lignin-based carbon composites (LBCCs) are investigated using the Hierarchical Decomposition of the Radial Distribution Function (HDRDF) modelling method to characterize the local atomic environment and develop quantitative PSPP relationships. PSPP relationships for LBCCs defined by this work include crystallite size dependence on lignin feedstock as well as increasing crystalline volume fraction, nanoscale composite density, and crystallite size with increasing reduction temperature.     

Multi‐crystalline silicon solar cells with metal‐assisted nano‐texturing using HNO3 as hole injection agent

In this study, metal‐assisted etching (MAE) with nitric acid (HNO₃) as a hole injecting agent has been employed to texture multi‐crystalline silicon wafers. It was previously proven that addition of HNO₃ enabled control of surface texturing so as to form nano‐cone shaped structures rather than nanowires. The process parameters optimized for optically efficient texturing have been applied to multi‐crystalline wafers. Fabrication of p‐type Al:BSF cells have been carried out on textured samples with thermal SiO₂/PECVD‐SiN_x stack passivation and screen printed metallization. Firing process has been optimized in order to obtain the best contact formation. Finally, j_sc enhancement of 0.9 mA/cm² and 0.6% absolute increase in the efficiency have been achieved. This proves that the optimized MAE texture process can be successfully used in multi‐crystalline wafer texturing with standard passivation methods.

J –V curves and SEM images of the nano and iso‐textured samples. j_sc enhancement of 0.9 mA/cm² together with 0.6% absolute efficiency gain was observed on nano‐textured samples.     

Miscibility in poly(L-lactide)- b -poly( $ \upvarepsilon$ -caprolactone) double crystalline diblock copolymers

Thermally stimulated depolarization currents, TSDC, wide-angle X-ray scattering, WAXS, differential scanning calorimetry, DSC, and polarized light optical microscopy, PLOM, have been used to examine poly(L-lactide)-b -poly( -caprolactone) diblock copolymers in a wide composition range. Both components are crystallizable and the miscibility in the amorphous phase has been determined from the behavior of the primary relaxations which are the dielectric manifestation of the glass transition, and also from the superstructural morphology revealed by PLOM and the compositional dependence of the melting points as determined by DSC. Distinct segmental mobilities in the amorphous phase which can be well resolved by TSDC are present; the mode of the slower component shifts to lower temperatures as the PCL content increases while the glass transition of neat PCL is present for all compositions. A relaxation times bimodal distribution is apparent for PCL-rich copolymers. The composition dependence of the multiple glass transitions detected in these weakly segregated copolymers are predicted by the self-concentration model for a miscible blend made of components with a large T_g contrast.     

《光学材料》课程建设的一些体会

针对为光学工程学科本科生开设的《光学材料》课程,从课程知识点配置、教学方式的选用以及多媒体课件的建设探讨了开设该课程的一些体会。