Theoretical work related to the self-assembly of organic materials was dealt with, and the various mechanisms leading to self-assembly, such as transition metal mediated self-assembly, constraint induced self-assembly, covalent bond based self-assembly and van der Waals interaction driven self-assembly, etc., were discussed. The formation of ordered structures could be attributed to the competition between short range attractive forces and long-range repulsion, which was arising from dipole interaction or may result from a different mechanism based on a purely repulsive isotropic short-range pair potential with two characteristic length scales. Such mechanism could be exploited in the study of self-assembly process. First principles SAPT(DFT) interaction energy calculations, combined with the Williams-Stone-Misquitta method, offer the ability to improve the molecular dynamics (MD) accuracy which could in turn be used in the prediction of crystal structures and self-assembly tendency. The combination of experimental and theoretical studies could open new breakthroughs over the design, synthesis, and characterization of self-assembled materials.

Time-dependent density functional theory (TDDFT) has evolved into a general routine to extract the energies of low-lying excited states over the last decades. Driven by the remarkable progress of laser technology, the study of the interaction between matter and intense laser fields with ultrashort pulse duration develops rapidly. A great number of new strong field phenomena emerge. The requirement of a theoretical tool to study the intense field phenomena and dynamical processes of polyatomic systems is urgent. To extend the power of the TDDFT beyond the linear responses, an alternative scheme has been developed by numerically solving the time-dependent Kohn-Sham equations directly in real-time domain. In this article, we summarize the algorithms and capabilities of the real-time TDDFT on studying electron spectroscopy and dynamics of polyatomic systems. The failure of TDDFT with the adiabatic local-density approximation on some dynamical processes and the possible solutions are synopsized as well. The numerical implementation of algorithms and applications of RT-TDDFT on the linear and nonlinear spectroscopies and electronic dynamics of nano-size nonmetal clusters are displayed.

A survey was made on the recent development of the mean-field lattice theory of polymer solutions to predict the properties of equilibrium melting points of bulk polymers. The interaction parameters were identified for several real polymers.

As one of the major renewable energy sources, solar energy has the potential to become an essential component of future global energy production. With the increasing demand in energy, the harvesting of solar energy using inexpensive materials and manufacturing methods has attracted considerable attention. Organic/inorganic (i.e., conjugated polymer/nanocrystal (CP/NC)) nanohybrid solar cell, including both physically mixed CP/NC composites and covalently linked CP-NC nanocomposites, is one of the several most promising alternative, cost-effective concepts for solar-to-electric energy conversion that has been offered to challenge conventional Si solar cells over the past decade. It has low fabrication cost and capability of large-scale production. However, to date, the highest power conversion efficiency (PCE) of organic/inorganic nanohybrid solar cells has been reported to be only 5.5%, which is still lower than the theoretical prediction of more than 10%. Several problems, i. e., microscopic phase separation of semiconducting CPs and NCs, low charge injection, and low carrier collection, have not been well addressed. More research remains to be done to improve the efficiency of CP/NC nanohybrid solar cells. In this review article, the recent advances in solving these problems were discussed. For the CP/NC solar cells prepared by physically mixing electron donating CP and electron accepting NC (i.e., forming CP/NC composites), methods involving the use of solvent mixtures and ligand modification to control the phase separation at the nanoscale are discussed; the implications of intriguing anisotropic NCs as well as their assemblies (i.e., NC arrays) on improving the charge collection are presented. For newly developed CP/NC solar cells prepared by chemically tethering CP chains on the NC surface (i.e., yielding CP-NC nanocomposites, thereby preventing microscopic phase separation of CP and NC and improving their electronic interaction), recent strategies on the synthesis of such nanocomposites and their photovoltaic performance are discussed.

Organic photovoltaic materials are of interest for their future applications in solar cells. Compared to inorganic or dye-sensitized solar cells, organic photovoltaic (OPV) cells offer a huge potential for low-cost large-area solar cells because of their low material consumption per area and easy processing. In the last few years, there have seen an unprecedented growth of interest in OPVs with power conversion efficiency of over 5% attainable. However, OPV’s performance is limited by the narrow light absorption, poor charge carries mobility, and low stability of organic materials, all of which confine its large-scale commercial applications. This review will develop a discussion on the OPV device configuration and operational mechanism after an introduction of the general features of OPV materials. Subsequently, the typical progresses in materials development and performance evolution in recent years will be summarized. The future challenges and prospects faced by organic photovoltaics will be discussed. Finally, the innovative strategy on research of molecular design and device optimization will be suggested with the aim for practical application.

Strontium tungstate is a well-known stimulated Raman scattering laser material. The unique structure of this crystal allows the usage of these crystals as matrices for laser active elements with nonlinear self-conversion of radiation to a new spectral range. The recent advances in crystal growth, particle and thin film fabrication, spectroscopy, and €laser properties were reviewed. The demonstration of laser output of neat and Nd³⁺-doped SrWO₄ crystal shows that it is an efficient self-stimulated Raman scattering laser.

Titanate nanotubes and their derivates, Pd-loaded and Co²⁺, Zn²⁺, Cu²⁺, and Ag⁺ ion-exchanged titanate nanotubes, were respectively prepared and characterized by XRD, HR-TEM, and EDS. Their hydrogen storage properties were investigated, and the results revealed that the derivated titanate nanotubes had better hydrogen storage characters. Pd-loaded titanate nanotubes exhibited the highest hydrogen storage capacity of 1.03 wt%, which is three times higher than that of raw titanate nanotubes. The ion-exchanged titanate nanotubes also showed enhanced capacity. Especially, Co-TiNT reached a storage capacity of 0.80 wt%. The reason why hydrogen storage capacity was enhanced in titanate nanotubes was a pilot study. These results indicated that oxide nanotubes provided some new opportunities for hydrogen energy applications.

Uniformly ordered crystal EuF₃ and LaF₃ nanotubes were prepared using alumina film as a nanochannel reactor, and characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), and X-ray powder diffraction (XRD). These nanotubes have outer diameters in the range of 200–350nm, inner diameters of 100–250nm and length up to 30μm. The fabrication method is simple, efficient and easy to control. It can be used to prepare a wide range of inorganic nanomaterials.

Density functional theory (DFT) was used to calculate the properties of a set of molecular descriptors for 14 fluoroquinolone with anti-Pseudomonas aeruginosa activity. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed in order to reduce dimensionality and investigate the effectiveness of variables, i. e., which subset of variables should be more effective for classifying fluoroquinolones according to their antibacterial activities against P. aeruginosa. The PCA results showed that the variables ELUMO, ΔEHL, Q5, Q6, logP, MR, and MP are responsible for the separation between compounds with higher and lower anti-P. aeruginosa activity. The HCA results were similar to those obtained using PCA. By using the chemometric results, four synthetic compounds were analyzed through the PCA and HCA. Two of them are proposed as active molecules against P. aeruginosa. The result is consistent with the observations of clinic experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with anti-P. aeruginosa activity.

Selenium (Se) is an essential trace element in vivo involved in the defense against oxidative stress. Se deficiency is associated with many human diseases. The bioactivity of Se is dose- and species-dependent. Silkworm pupa has been reported to accumulate Se mainly in proteins. Thus the characterization of major Se-containing proteins is very important in the application of Se-rich silkworm pupas in food and drugs. In this study, crude proteins were extracted from Se-rich silkworm pupas, followed by DEAE-Sepharose and Sephedex G-75 chromatography. Se content was measured after each step to determine the highest Se-containing fraction for the next step of separation. The proteins obtained were analyzed using SDS-PAGE, followed by in-gel digestion with trypsin, and were characterized by MALDI-TOF MS and ESI-MS/MS. These data showed two proteins mainly accumulated Se in the silkworm pupas. Those two proteins were proven by mass spectrometry to be arylphorin and sex-specific storage-protein 2 precursor (SP-2), respectively. Both of them belong to the storage proteins of amino acids during metamorphosis and the non-feeding pupal stage. The results suggest that Se could be enriched by storage proteins and be supplied to silkworm pupas in accompany with amino acids for the synthesis of new Se-containing proteins and peptides.

Methylene diphenyl dicarbamate (MDC) was synthesized from methyl phenyl carbamate (MPC) and trioxane using sulfuric acid (H₂SO₄) as catalyst. The effects of reaction temperature, reaction time, molar ratio of reactants and the content of catalyst have been studied in details. The results showed that H₂SO₄ exhibited high catalytic activity with the merits of moderate reaction velocity. Under the conditions of n(MPC)/n(trioxane)=3:1, reaction temperature of 95°C, reaction time of 3.5 h and 30% H₂SO₄, the conversion of MPC reached 99.0% with the selectivity of MDC 81.6%. Moreover, the H₂SO₄ catalyst was reused five times without obviously activity decrease. Based on the identification of byproducts, a possible reaction mechanism was proposed.

Whiskers were prepared from ramie fibers and were characterized using atomic force microscopy to evaluate their dimensions. SPI/whiskers composites (SW) were prepared by incorporating different weight contents (wt.%) of the whiskers into soy protein isolate (SPI). Thiodiglycol was used as a plasticizer for the preparation of SW composites. The SW composites were arylated with 2,2-diphenyl-2-hydroxyethanoic acid through the process of “dip-coating” and coded as SW-B. In this paper, the characterization of SW and SW-B composites, such as their morphologies, mechani- cal properties, thermal stability, optical transmittance, and water uptake, are discussed. The results indicated substantial improvement in the water resistance, thermal stability, and the modulus of the SW-B composites after arylation due to the formation of hydrophobic diphenylhydroxymethane (DPHM) microparticles on the surface. This work provides a novel method to increase the water resistance of protein based composites.

Catalysts of Nb₂O₅/γ-Al₂O₃ were prepared by aqueous solution impregnation. The state of niobia species on surface of γ-Al₂O₃ is characterized by using the technology of X-ray power diffraction (XRD) and analyzed using the “incorporation model”. The acidity and the nature of acid sites of the catalysts were evaluated by means of Fourier transform infrared (FT-IR) spectroscopy of adsorbed pyridine. The catalytic activity of Nb₂O₅/γ-Al₂O₃ catalysts was evaluated by a condensation reaction from isobutene and isobutyraldehyde to 2,5-dimethyl-2,4-hexadiene. The results of XRD indicate that the dispersion capacity of niobia on γ-Al₂O₃ is about 0.76mmol Nb per 100m² γ-Al₂O₃, which is almost identical to the theoretical value (0.75mmol Nb per 100m² γ-Al₂O₃) calculated by the “incorporation model”. The results of Py-IR and catalytic activity evaluation indicate that the acidity feature is related to the state of dispersed niobia species as well as the loading of niobia onto the surface of γ-Al₂O₃ support.