A density-functional study for the liquid-vapor coexistence curve of nitrogen fluid

We have used a density-functional theory based on the interaction site model to predict the liquid-vapor coexistence curve of nitrogen fluid. The pressure and chemical potential were calculated from thermodynamic integrations. The different paths of thermodynamic integration provide slightly different predictions for the liquid-vapor coexistence curve. However, these critical points and coexistence curves evaluated by the theory are in qualitative agreement with the experimental data. The theoretical coexistence curves scaled to critical constants agree with the experimental data quantitatively.     

Complete memory of chirality upon photodecarboxylation of mesityl alkanoate to mesitylalkane: theoretical and experimental evidence for cheletropic decarboxylation via a spiro-lactonic transition state

The photodecarboxylation of chiral mesityl alkanoate to mesitylalkane has been studied experimentally/theoretically, and it has been found that the photodecarboxylation proceeds to give the product in > 99% enantiomeric excesses under a variety of conditions, indicating no involvement of any radical intermediates, but that the reaction proceeds through the concerted cheletropic extrusion of CO2 from the energetically less-favored s-cis conformation.     

Highly proton conductive polyimide electrolytes containing fluorenyl groups

Novel sulfonated polyimides containing fluorenyl groups show good thermal and oxidative stability as well as a high proton conductivity of 1.67 S cm(-1) at 120 degrees C and 100% RH.     

Glochidionionosides A-D: megastigmane glucosides from leaves of Glochidion zeylanicum (Gaertn.) A. Juss

Five megastigmane glucosides were isolated from the leaves of Glochidion zeylanicum. One of them was a known compound, blumenol C O-beta-D-glucopyranoside (1), and the structures of the four new compounds, glochidionionosides A-D (2-5), were mainly elucidated by spectroscopic methods, including a modified Mosher's method. The absolute configurations of the six-membered ring of glochidionionoside D (5) were deduced by beta-D-glucopyranosylation-induced shift trends in the (13)C-NMR spectra and confirmed by X-ray analysis as its p-bromobenzoate (5b), and the axis chirality of C-7 was determined to be R.     

Dynamic Entanglement and Separability Criteria for Quantum Computing Bit States

A theoretical framework is demonstrated to evaluate the degree of entanglement of bit states in quantum computing. Separability of general superposition of Hilbert space unit vectors is discussed, and criteria in amplitude as well as in phase are derived. By these criteria the possibility of different quantum gates such as controlled not (CN), controlled controlled not (CCN), controlled rotation (CR), and controlled phase shift (CPS), to create the entanglement is examined. Furthermore, the selection of measurement mode external to the quantum system is incorporated in the formula using Kronecker delta (δ _kx ), introducing the concept of dynamic entanglement. With this the process of wavefunction collapse upon measurement is understood as the result of the activation of the dynamic entanglement. A firefly in a box model is used to show a pure state of ontological uncertainty, which is in a dynamically entangled state in Hilbert space.     

Extended Hydrodynamics from Enskog’s Equation for a Two-Dimensional System General Formalism

Balance equations are derived from Enskog’s kinetic equation for a two-dimensional system of hard disks using Grad’s moment expansion method. This set of equations constitute an extended hydrodynamics for moderately dense bi-dimensional fluids. The set of independent hydrodynamic fields in the present formulations are: density, velocity, temperature and also—following Grad’s original idea—the symmetric and traceless pressure tensor p _ij and the heat flux vector q ^k . An approximation scheme similar in spirit to one made by Grad in his original work is made. Once the hydrodynamics is derived it is used to discuss the nature of a simple one-dimensional heat conduction problem. It is shown that, not too far from equilibrium, the nonequilibrium pressure in this case only depends on the density, temperature and heat flux vector. PACS: 51.10.+y, 05.20.Jj, 44.10.+i, 05.70.Ln     

A new minor butenolide from <Emphasis Type="Italic">Machilus odoratissima</Emphasis>

A new butenolide, designated odoratinolide (1), was isolated from the bark of the Vietnamese medicinal plant Machilus odoratissima. Its structure was determined by spectroscopic analyses.     

Synthesis and properties of sulfonated poly(arylene ether)s containing azole groups

Random and multiblock sulfonated poly(arylene ether sulfone)s (SPEs) containing various azole groups such as oxadiazole and triazole were synthesized and characterized for fuel cell application. Successful preparation of SPE membranes depended on the structure of azole groups, which affected solubility of precursors and the resulting SPEs. Although oxadiazole groups were incorporated into hydrophobic component, they were found to be hydrophilic to give higher proton conductivity. Introduction of oxadiazole groups into random SPE gave comparable proton conductivity to that of Nafion NRE at >60% relative humidity at 80 °C. Block copolymer structure further increased the proton diffusion coefficient without increasing ion exchange capacity. Hydrolytic and oxidative stability of the SPE membranes was affected by both hydrophilic and hydrophobic components. Oxadiazole groups gave negative impact on hydrolytic and mechanical stability to the SPE membranes. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011     

Synthesis and properties of multiblock copoly(arylene ether)s containing superacid groups for fuel cell membranes

A series of block copoly(arylene ether)s containing pendant superacid groups were synthesized, and their properties were investigated for fuel cell applications. Two series of telechelic oligomers, iodo‐substituted oligo(arylene ether ketone)s and oligo(arylene ether sulfone)s, were synthesized. The degree of oligomerization and the end groups were controlled by changing the feed ratio of the monomers. The nucleophilic substitution polymerization of the two oligomers provided iodo‐substituted precursor block copolymers. The iodo groups were converted to perfluorosulfonic acid groups via the Ullmann coupling reaction. The high degree of perfluorosulfonation (up to 83%) was achieved by optimizing the reaction conditions. Tough and bendable membranes were prepared by solution casting. The ionomer membranes exhibited characteristic hydrophilic/hydrophobic phase separation with large hydrophilic clusters (ca. 10 nm), which were different from that of our previous random copolymers with similar molecular structure. The block copolymer structure was found to be effective in improving the proton‐conducting behavior of the superacid‐modified poly(arylene ether) ionomer membranes without increasing the ion exchange capacity (IEC). The highest proton conductivity was 0.13 S/cm at 80 °C, 90% relative humidity, for the block copolymer ionomer membrane with IEC = 1.29 mequiv/g. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011