Modeling of Hydrogen Storage Utilizing Silsesquioxane Cages: Adsorption and Quasi-Dynamic Simulations of Encapsulation of H2 Molecule into Silsesquioxane Cages.

Solid-state hydrogen storage may be the only promising way for mobile applications of hydrogen energy since it is safe, quickly reversible, cost-efficient, and has a high volumetric energy density under standard conditions. Silsesquioxane and its derivatives seem well suited for solid-state hydrogen storage and have attracted many experimental and theoretical researchers. In the present work, we have systematically studied four cages of T8, T10, and T12 (D2d and D6h) for hydrogen storage including adsorption and encapsulation of hydrogen molecules. We find that silsesquioxane cages have up to about 4150 m2/g specific surface area (SSA) and 7.81 wt % for hydrogen storage. These calculated values are comparable to the highest hydrogen storage values of metal-organic frameworks, porous polymer networks, and covalent organic frameworks. In addition, we use the quasi-dynamic method to study the encapsulation of hydrogen molecules into these cages because of the timescale limitation of ab initio molecular dynamics. Thermodynamic parameters such as enthalpy and Gibbs free energy at different temperatures are calculated during the insertion processes. We find that the insertion process of a hydrogen molecule into the T12 (D6h) cage is almost energy-conserved and its energy barriers of enthalpy and free energy are moderate under standard conditions.

Acupuncture for promoting intelligence of children--an observation on 37 cases with mental retardation.

OBJECTIVE: To observe the effect of acupuncture on intelligence quotient (IQ) in children with mental retardation (MR). METHODS: One hundred children with MR were randomly divided into an acupuncture group and a control group, 50 in each. There were 37 and 36 cases with complete data in the former and latter group respectively. Four-week treatment constituted a course, the comprehensive therapeutic effect of two groups was compared after 3 courses of treatment, and the influence of acupuncture on IQ was estimated. RESULTS: The total effective rate in the acupuncture group was 78.4%, better than 30.56% in the control group, the difference being significant (P < 0.01). Both groups were improved in IQ but the effect of the former group was better than that of the latter group (P < 0.05). CONCLUSION: Acupuncture can obviously improve IQ of children suffering from MR.

[Effect of Warm Acupuncture on the Levels of Serum Immunoglobulin E, Interleukin-1 ß and Tumor Necrosis Factor-α in Rats with Allergic Rhinitis].

OBJECTIVE: To observe the effect of warm acupuncture on behavior and contents of serum immunoglobulin E(IgE), interleukin-1 ß(IL-1 ß) and tumor necrosis factor-α(TNF-α) in allergic rhinitis(AR) rats, so as to explore its mechanism underlying improving AR. METHODS: Forty Wistar rats were randomly divided into four groups: control group, model group, medication group and warm acupuncture group(10 rats/group). The AR model was established by intraperitoneal injection of sensitization and nasal drip. The rats in the medication group were given fluticasone propionate nasal spray, daily for 10 days. Warm acupuncture was applied to "Fengchi"(GB 20), "Yintang"(GV 29), "Yingxiang"(LI 20) for 60 seconds, once daily for 10 days. Behavioral scores were used to evaluate behavioral changes in rats. Enzyme linked immunosorbent assay (ELISA) was used to detect the expression levels of serum IgE, IL-1 ß and TNF-α. RESULTS: Behavioral scores of the model group were significantly higher than those of the control group 0, 3, 7 and 10 days after modeling (P<0.05). After treatment, the behavioral scores of medication group and the warm acupuncture group were lower than those of the model group (P<0.05), and the score was more lower in the warm acupuncture group than in the medication group (P<0.05). Compared with the control group, the levels of serum IgE, IL-1 ß and TNF-α in the model group were all increased (P<0.01), while the levels of serum IgE, IL-1 ß and TNF-α were decreased in the medication and warm acupuncture groups after treatment in comparison with the model group (P<0.05, P<0.01). Compared with the medication group, the levels of serum IgE, IL-1 ß and TNF-α were significantly lower in the warm acupuncture group (P<0.05, P<0.01). CONCLUSION: The expression levels of IgE, IL-1 ß and TNF-α were elevated in serum after AR attack. Warm acupuncture can improve the symptoms of AR rats, which may be associated to its effect in inhibiting the expression of serum IgE, IL-1 ß and TNF-α.

Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.

Knowledge of the charge (electron) transfer process at the donor-acceptor interface is required to understand the working mechanisms of different organic photovoltaic materials. Investigating the lowest charge-transfer state in organic donor-acceptor solar cells is important as it allows the destruction/formation of excitons and polarons to be studied, and is directly related to the open circuit voltage. By performing low-cost and feasible calculations of ground-state electronic structures using the Mulliken rule as well as the optimally tuned range-separated hybrid (OTRSH) density functional and a regular long-range corrected functional, the lowest charge-transfer (CT) state energies of a series of dimers containing functionalized anthracene (the donor) and tetracyanoethylene (the acceptor) were obtained. The jumping distances of excited electrons during CT were calculated. The polarizable continuum model was applied to account for the effects of the solvent methylene chloride (CH2Cl2) on the lowest CT state energies obtained from gas-phase calculations. The calculated lowest CT state energies of the dimers were close to the corresponding experimental results, with a root mean square deviation (RMSD) of 0.22 eV.

[Effects of scalp catgut embedding on SOD, NO, MDA in the rat with Parkinson's disease].

OBJECTIVE: To explore the mechanism of scalp catgut embedding for treatment of Parkinson's disease. METHODS: Parkinson's disease model rats were prepared, and randomly divided into a model group, scalp acupuncture group, medication group, with a control group set up. The scalp acupuncture group were treated with catgut embedding at "the chorea-trembling conroued area" lateral to "Baihui" (GV 20) and the medication group with intra-gastric perfusion of L-dopa suspension. After treatment for 30 days, behavior indexes were investigated and malondialdehyde (MDA) and nitric oxide (NO) contents and superoxide dismutase (SOD) activity in the brain were detected. RESULTS: MDA content in the brain of the model rats were significantly decreased (P < 0.01), NO level significantly increased (P < 0.05) by scalp catgut embedding, with no significant change of SOD activity (P > 0.05); and the behavior indexes and tissue and form of the brain had significant improvement. CONCLUSION: Scalp catgut embedding has regulative action on anti-oxidant enzyme system in the Parkinson's disease rats, has significant improvement of cells, tissues and form of the brain.