Characteristics of polypropylene biocomposites: effect of chemical treatment to produce cellulose microparticle

Cellulose - In this study, cellulose microparticle were prepared by sulfuric acid hydrolysis, glyoxal crosslinking and acetylation followed by air classifying mill, and their properties including...     

Copper diisobutyl-t-butoxyaluminum hydride: A novel reagent for chemoselective reduction of tertiary amides over esters

We demonstrate that copper diisobutyl-t-butoxyaluminum hydride, readily prepared from lithium diisobutyl-t-butoxyaluminum hydride and CuI, effectively and chemoselectively reduces tertiary amides over esters at ambient temperature, affording the corresponding aldehydes in excellent yields.     

Convergent total synthesis of the racemic HIF-1 inhibitor laurenditerpenol

The convergent total synthesis of the HIF-1 inhibitor laurenditerpenol 1a is reported. The key step is the Julia olefination-reduction process between the two components, the sulfone 4 (prepared from the dimethylfuran-maleic anhydride Diels-Alder adduct) and the aldehyde 3 (prepared from 3-methylcyclohexenone).     

Improved capacitance characteristics of electrospun ACFs by pore size control and vanadium catalyst

Nano-sized carbon fibers were prepared by using electrospinning, and their electrochemical properties were investigated as a possible electrode material for use as an electric double-layer capacitor (EDLC). To improve the electrode capacitance of EDLC, we implemented a three-step optimization. First, metal catalyst was introduced into the carbon fibers due to the excellent conductivity of metal. Vanadium pentoxide was used because it could be converted to vanadium for improved conductivity as the pore structure develops during the carbonization step. Vanadium catalyst was well dispersed in the carbon fibers, improving the capacitance of the electrode. Second, pore-size development was manipulated to obtain small mesopore sizes ranging from 2 to 5 nm. Through chemical activation, carbon fibers with controlled pore sizes were prepared with a high specific surface and pore volume, and their pore structure was investigated by using a BET apparatus. Finally, polyacrylonitrile was used as a carbon precursor to enrich for nitrogen content in the final product because nitrogen is known to improve electrode capacitance. Ultimately, the electrospun activated carbon fibers containing vanadium show improved functionality in charge/discharge, cyclic voltammetry, and specific capacitance compared with other samples because of an optimal combination of vanadium, nitrogen, and fixed pore structures.     

Arginine zwitterion is more stable than the canonical form when solvated by a water molecule

We present calculations for the Arg-H2O system and predict that the zwitterionic Arg is thermodynamically more stable than the canonical form in the gas phase under the influence of a single water molecule because of the strongly basic guanidine side chain. Canonical conformers of Arg-H2O are found to isomerize to the zwitterionic forms via a small barrier (approximately 6 kcal/mol).     

Families of orthogonal Laurent polynomials,hyperelliptic lie algebras and elliptic integrals

We describe a family of polynomials discovered via a particular recursion relation, which have connections to Chebyshev polynomials of the first and the second kind, and the polynomial version of Pell's equation. Many of their properties are listed in Section 3. We show that these families of polynomials in the variable t satisfy certain second-order linear differential equations that may be of interest to mathematicians in conformal field theory and number theory. We also prove that these families of polynomials in the setting of Date–Jimbo–Kashiwara–Miwa algebras when multiplied by a suitable power of t are orthogonal with respect to explicitly described kernels. Particular cases lead to new identities of elliptic integrals (see Section 5).     

Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determination

Residual dipolar coupling (RDC) provides valuable information about the orientation of each internuclear vector in a macromolecule with respect to the static magnetic field. However, structure determination utilizing RDC still remains challenging without additional restraints such as NOE. In this context, a novel approach has been developed to efficiently extract structural information from RDC by successive application of singular value decomposition (SVD) method in the course of NMR structure determination. Force contribution from the alignment tensor is rigorously formulated in the context of SVD, and assessments have been made to verify its numerical accuracy. The efficacy of this approach is illustrated by showing that RDC restraints alone can restore a distorted beta-hairpin to native-like structure using the replica-exchange molecular dynamics simulations.     

Implementation and application of helix-helix distance and crossing angle restraint potentials

Based on the definition of helix-helix distance and crossing angle introduced by Chothia et al. (J Mol Biol 1981, 145, 215), we have developed the restraint potentials by which the distance and crossing angle of two selected helices can be maintained around target values during molecular dynamics simulations. A series of assessments show that calculated restraint forces are numerically accurate. Since the restraint forces are only exerted on atoms which define the helical principal axes, each helix can rotate along its helical axis, depending on the helix-helix intermolecular interactions. Such a restraint potential enables us to characterize the helix-helix interactions at atomic details by sampling their conformational space around specific distance and crossing angle with (restraint) force-dependent fluctuations. Its efficacy is illustrated by calculating the potential of mean force as a function of helix-helix distance between two transmembrane helical peptides in an implicit membrane model.     

Rapid vapor-phase fabrication of organic-inorganic hybrid superlattices with monolayer precision

We report a new layer-by-layer growth method of self-assembled organic multilayer thin films based on gas-phase reactions. In the present molecular layer deposition (MLD) process, alkylsiloxane self-assembled multilayers (SAMs) were grown under vacuum by repeated sequential adsorptions of C=C-terminated alkylsilane and titanium hydroxide. The MLD method is a self- limiting layer-by-layer growth process, and is perfectly compatible with the atomic layer deposition (ALD) method. The SAMs films prepared exhibited good thermal and mechanical stability, and various unique electrical properties. The MLD method, combined with ALD, was applied to the preparation of organic-inorganic hybrid nanolaminate films in the ALD chamber. The organic-inorganic hybrid superlattices were then used as active mediums for two-terminal electrical bistable devices. The advantages of the MLD method with ALD include accurate control of film thickness, large-scale uniformity, highly conformal layering, sharp interfaces, and a vast library of possible materials. The MLD method with ALD is an ideal fabrication technique for various organic-inorganic hybrid superlattices.