11 research outputs found

    An Ab Initio Description of the Mott Metal-Insulator Transition of M2_{2} Vanadium Dioxide

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    Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M2_2 vanadium dioxide is broken down into its component parts and investigated. Similarly to the M1_{1} structure, the Peierls pairing of the M2_{2} structure results in bonding-antibonding splitting which stabilizes states in which the majority of the charge density resides on the Peierls chain. This is insufficient to drop all of the bonding states into the lower Hubbard band however. An antiferroelectric distortion on the neighboring vanadium chain is required to reduce the repulsion felt by the Peierls bonding states by increasing the distances between the vanadium and apical oxygen atoms, lowering the potential overlap thus reducing the charge density accumulation and thereby the electronic repulsion. The antibonding states are simultaneously pushed into the upper Hubbard band. The data indicate that sufficiently modified GW calculations are able to describe the interplay of the atomic and electronic structures occurring in Mott metal-insulator transitions.Comment: 10 Pages, 7 Figure

    Size Effects of Pore Density and Solute Size on Water Osmosis through Nanoporous Membrane

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    Understanding the behavior of osmotic transport across nanoporous membranes at molecular level is critical to their design and applications, and it is also beneficial to the comprehension of the mechanism of biological transmembrane transport processes. Pore density is an important parameter for nanoporous membranes. To better understand the influence of pore density on osmotic transport, we have performed systematic molecular dynamics simulations on water osmosis across nanoporous membranes with different pore densities (i.e., number of pores per unit area of membrane). The simulation results reveal that significant size effects occur when the pore density is so high that the center-to-center distance between neighboring nanopores is comparable to the solute size. The size effects are independent of the pore diameter and solute concentration. A simple quantitative correlation between pore density, solute size, and osmotic flux has been established. The results are excellently consistent with the theoretical predictions. It is also shown that solute hydration plays an important role in real osmotic processes. Solute hydration strengthens the size effects of pore density on osmotic processes due to the enlarged effective solute size induced by hydration. The influence of pore density, solute size, and solute hydration on water osmosis through nanoporous membranes can be introduced to eliminate the deviations of real osmotic processes from ideal behavior

    Expression of neurabin and spinophilin in the mouse brain at 4 and 12 months of age.

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    <p>Total brain lysates were subjected to western blot. Neurabin, spinophilin, PP1γ and tubulin (loading control) were detected by respective antibodies. (A) representative westerns. (B) Quantification of expression levels of neurabin, spinophilin and PP1γ in the WT mouse brain at different ages. Data are presented as mean ± SEM. n = 3 for each group.</p

    Immobility time of NrbKO and SpKO mice in FST at 11–13 months of age (middle-aged).

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    <p>(A) Immobility time (in sec) in each trial for age- and strain-matched WT (n = 8) and neurabin KO (n = 8) mice tested in parallel. (B) Immobility time in each trial for age- and strain-matched WT (n = 9) and spinophilin KO (n = 9) mice tested in parallel. Data are mean ± SEM. **, <i>p</i><0.01, NrbKO <i>vs</i>. WT; ****, <i>p</i><0.0001, SpKO <i>vs</i>. WT by post hoc Sidak's multiple comparison test following two-way ANOVA.</p

    Elevated zero maze (EZM) analysis of mice at 3–5 months of age (young adult).

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    <p>Age- and strain-matched WT (n = 16) mice were evaluated in parallel with NrbKO (n = 9) and SpKO (n = 8) mice. (A) The percentage of time spent in the open versus closed regions of the EZM during the entire trial time. (B) Total distance traveled during the entire EZM trial time. (C) Entries into the open and closed area of EZM during the trial. Data are mean ± SEM. **, <i>p</i><0.01, NrbKO <i>vs</i>. WT by Student’s <i>t</i> test.</p

    Two-way ANOVA table for Fig 3B.

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    <p>Two-way ANOVA table for <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0180638#pone.0180638.g003" target="_blank">Fig 3B</a>.</p

    EZM analysis of at 11–13 months of age (middle aged).

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    <p>Age- and strain-matched WT (n = 17) mice were evaluated in parallel with NrbKO (n = 8) and SpKO (n = 9) mice. (A) The percentage of time spent in the open and closed area of EZM over the total trial time. (B) Total distance traveled during the EZM trial. (C) Entries into the open and closed area of EZM during the trial. Data are mean ± SEM. **, <i>p</i><0.01; ***, <i>p</i><0.001, SpKO <i>vs</i>. WT by Student’s <i>t</i> test.</p

    Open-field (OF) analysis of mice at 3–5 months of age (young adult).

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    <p>Age- and strain-matched wild-type (WT, n = 16) mice were evaluated in parallel with neurabin KO (NrbKO, n = 9) and spinophilin KO (SpKO, n = 8) mice. (A) The percent of time spent in center during the entire OF trial time (i.e., center exploration time). (B) Total distance traveled during the entire OF trial time. Data are mean ± SEM.</p

    Two-way ANOVA table for Fig 3A.

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    <p>Two-way ANOVA table for <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0180638#pone.0180638.g003" target="_blank">Fig 3A</a>.</p

    OF analysis of at 11–13 months of age (middle-aged).

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    <p>Age- and strain-matched WT (n = 17) mice were evaluated in parallel with NrbKO (n = 8) and SpKO (n = 9) mice. (A) The percent of time spent in center over the total trial time. (B) Total distance traveled during the OF trial. Data are mean ± SEM. **, <i>p</i><0.01, SpKO <i>vs</i>. WT by Student’s <i>t</i> test.</p
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