A new mathematical model for the enzymatic kinetic resolution of racemates

A mathematical model is presented for the kinetic resolution of racemates. It takes all intermediate binding steps into account and assumes that such steps are reversible. The model describing dynamics of the chiral reaction products consists of two nonlinear differential equations. With this model, the enantioselectivity of enzyme has been studied. Mathematical and numerical simulation of the model show that there are several ways to control the enantiomeric ratio (E) but the affinity and the binding rates of the intermediate enzyme complex to the racemic substrates are the key steps for the enzyme enantioselectivity.     

Expanded Organic Building Units for the Construction of Highly Porous Metal–Organic Frameworks

Two new organic building units that contain dicarboxylate sites for their self‐assembly with paddlewheel [Cu₂(CO₂)₄] units have been successfully developed to construct two isoreticular porous metal–organic frameworks (MOFs), ZJU‐35 and ZJU‐36, which have the same tbo topologies (Reticular Chemistry Structure Resource (RCSR) symbol) as HKUST‐1. Because the organic linkers in ZJU‐35 and ZJU‐36 are systematically enlarged, the pores in these two new porous MOFs vary from 10.8 Å in HKUST‐1 to 14.4 Å in ZJU‐35 and 16.5 Å in ZJU‐36, thus leading to their higher porosities with Brunauer–Emmett–Teller (BET) surface areas of 2899 and 4014 m² g^?1 for ZJU‐35 and ZJU‐36, respectively. High‐pressure gas‐sorption isotherms indicate that both ZJU‐35 and ZJU‐36 can take up large amounts of CH₄ and CO₂, and are among the few porous MOFs with the highest volumetric storage of CH₄ under 60 bar and CO₂ under 30 bar at room temperature. Their potential for high‐pressure swing adsorption (PSA) hydrogen purification was also preliminarily examined and compared with several reported MOFs, thus indicating the potential of ZJU‐35 and ZJU‐36 for this important application. Studies show that most of the highly porous MOFs that can volumetrically take up the greatest amount of CH₄ under 60 bar and CO₂ under 30 bar at room temperature are those self‐assembled from organic tetra‐ and hexacarboxylates that contain m‐benzenedicarboxylate units with the [Cu₂(CO₂)₄] units, because this series of MOFs can have balanced porosities, suitable pores, and framework densities to optimize their volumetric gas storage. The realization of the two new organic building units for their construction of highly porous MOFs through their self‐assembly with [Cu₂(CO₂)₄] units has provided great promise for the exploration of a large number of new tetra‐ and hexacarboxylate organic linkers based on these new organic building units in which different aromatic backbones can be readily incorporated into the frameworks to tune their porosities, pore structures, and framework densities, thus targeting some even better performing MOFs for very high gas storage and efficient gas separation under high pressure and at room temperature in the near future.     

Large-scale Monte Carlo study of a realistic lattice model for Ga(1-x)MnxAs

Mn-doped GaAs is studied with a real-space Hamiltonian on an fcc lattice that reproduces the valence bands of undoped GaAs. Large-scale Monte Carlo (MC) simulations on a Cray XT3, using up to a thousand nodes, were needed. Spin-orbit interaction and the random distribution of the Mn ions are considered. The hopping amplitudes are functions of the GaAs Luttinger parameters. At the realistic coupling J approximately 1.2 eV the MC Curie temperature and magnetization curves agree with experiments for x = 8.5% annealed samples. Mn-doped GaSb and GaP are also briefly discussed.     

Water‐Stable Zirconium‐Based Metal–Organic Framework Material with High‐Surface Area and Gas‐Storage Capacities

We designed, synthesized, and characterized a new Zr‐based metal–organic framework material, NU‐1100 , with a pore volume of 1.53 ccg^?1 and Brunauer–Emmett–Teller (BET) surface area of 4020 m²g^?1; to our knowledge, currently the highest published for Zr‐based MOFs. CH₄/CO₂/H₂ adsorption isotherms were obtained over a broad range of pressures and temperatures and are in excellent agreement with the computational predictions. The total hydrogen adsorption at 65 bar and 77 K is 0.092 g g^?1, which corresponds to 43 g L^?1. The volumetric and gravimetric methane‐storage capacities at 65 bar and 298 K are approximately 180 v_STP/v and 0.27 g g^?1, respectively.     

Cellulose nanofibril (CNF) reinforced starch insulating foams

In this study, biodegradable foams were produced using cellulose nanofibrils (CNFs) and starch (S). The availability of high volumes of CNFs at lower costs is rapidly progressing with advances in pilot-scale and commercial facilities. The foams were produced using a freeze-drying process with CNF/S water suspensions ranging from 1 to 7.5 wt% solids content. Microscopic evaluation showed that the foams have a microcellular structure and that the foam walls are covered with CNF’s. The CNF’s had diameters ranging from 30 to 100 nm. Pore sizes within the foam walls ranged from 20 to 100 nm. The materials’ densities ranging from 0.012 to 0.082 g/cm³ with corresponding porosities between 93.46 and 99.10 %. Thermal conductivity ranged from 0.041 to 0.054 W/m-K. The mechanical performance of the foams produced from the starch control was extremely low and the material was very friable. The addition of CNF’s to starch was required to produce foams, which exhibited structural integrity. The mechanical properties of materials were positively correlated with solids content and CNF/S ratios. The mechanical and thermal properties for the foams produced in this study appear promising for applications such as insulation and packaging.     

Construction of biosensor for hypoxanthine determination by immobilization of xanthine oxidase and uricase in polypyrrole-paratoluenesulfonate film

Journal of Solid State Electrochemistry - A highly selective and stable amperometric biosensor for the determination of the hypoxanthine (Hx) molecule was designed in this study. For this purpose,...     

Determination of periodic solutions for nonlinear oscillators with fractional powers by He’s modified Lindstedt-Poincaré method

He’s modified Lindstedt-Poincaré method is applied to nonlinear oscillatiors with fractional powers. Comparison of the obtained results with exact solutions provides confirmation for the validity of He’s modified Lindstedt-Poincaré method.     

Nuclear-Electron Overhauser Effect in MC800 Liquid Asphalt Solutions

Experimental results on the extrapolated ultimate enhancement factors of o-, m-, and p-xylene protons at 1.53 mT are obtained for MC800 asphalt solutions. The ultimate enhancement factors are found such as ?26.9, ?25.7, and ?11.7 for o-, m-, and p-xylene, respectively. These results show that the solvent proton Overhauser effect cannot reach the extrapolated enhancement of ?330 in the extreme narrowing case because of occurrence of small scalar interactions in addition to the dipole–dipole interactions between solvent protons and asphalt electrons. The ortho, meta, and para positions of the –CH₃ group change the nature of the interactions. The nuclear magnetic resonance (NMR) signal enhancements exhibit a sensitive behavior depending on the chemical environment differing from isomer to isomer. The solvation or association of asphalt in xylene isomers at room temperature is revealed. Quantum chemical calculations for the xylene isomers with the electronic and optical properties; absorption wavelengths, excitation energy, atomic charges, dipole moment and frontier molecular orbital energies, molecular electrostatic potential; are carried out using the density functional theory (DFT) method (B3LYP) with the 6-311G(d,p) basis set by the standard Gaussian 09 software package program. The relative importance of scalar and translational dipolar interaction parameters determined in dynamic nuclear polarization experiments is explained by the electronic structure of HOMO–LUMO of the xylene isomers.     

Optimizing the performance of single-mode laser diode system using genetic algorithm

In this correspondence, micro-genetic algorithm (MGA) application results for optimizing the performance of electronic feedback of a laser diode are presented. The goal of optimization is to find the maximum bandwidth of the laser diode with electronic feedback used in fiber optic digital communication. A numerical analysis of the system theory of the single-mode laser diode to obtain numerical results of the gain, the pulse response, and the harmonic distortion for electronic feedback is also presented. The dependence of the system gain on the feedback gain and delay is examined. The pulse response is studied and it is shown that a transmission rate over 1 Gbyte/s can be achieved.     

Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium

We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H2 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8 wt % hydrogen. These results advance our fundamental understanding of dissociative adsorption of hydrogen in nanostructures and suggest new routes to better storage and catalyst materials.