Methods for optimizing gas transmission networks

We describe two methods for the optimization of gas transmission networks. The first method reduces the number of variables in the optimization problem by eliminating the pipe-flow variables. The second method solves an optimization problem with the full set of variables to achieve better behaviour. These two methods are compared by a series of tests based on the British Gas NTS (National Transmission System). The results of these tests are reported. By formulating the network problem as an optimization problem we have been able to replace heuristics by well proven methods. The reliability of the algorithm using the reduced set of unknowns varied depending on the size of problem and the type of objective function being minimized. The algorithm using the full set of unknowns had no such difficulties, even though it needs to be used with some care. The algorithm is robust in the sense that when the objective function has the necessary continuities, there is a feasible point and the penalty terms ensure positive curvature, then a solution is found reliably. The algorithm based on the reduced set of unknowns is considerably faster than that using the full set, when it succeeds. The factor between the times taken ranges from 1.2 to 5 (average 3) for the smallest network. For the second case comparison is harder since the reduced set algorithm was given a head start in five cases. For the other five the factor is between 2.3 and 8.3. For the largest problem there is just one case in which the comparison is on equal terms, and here the factor is 18. It is clear that the reliability of the full set algorithm is bought at a considerable cost which rises as the problem gets bigger. The main conclusion is that the Sequential Augmented Lagrange Method yields a reliable algorithm for minimizing objective functions of practical interest based on gas networks such as the British Gas National Transmission System. It is not satisfactory to carry over to the case with machines techniques like those of the nodal and loop methods which work well on networks with no machines.     

High performance liquid chromatographic assay of Amicar, epsilon-aminocaproic acid, in plasma and urine after pre-column derivatization with o-phthalaldehyde for fluorescence detection

A simple, reliable and highly sensitive procedure was devised for measuring the levels of Amicar in blood and urine. 100 microL of serum or urine sample was added to 10 microL of a 10% w/v zinc sulfate solution and 100 microL of methanol, as previously described (Lam et al., 1980) for the removal of proteins by precipitation. 50 microL of the supernatant was then mixed with 300 microL of 1 M borate buffer containing D-valine as the internal standard before derivatization with o-phthalaldehyde. The amino acids were then separated by a stereoselective reversed-phase system using a mobile phase containing 10% of acetonitrile in 2.5 mM Cu(II) complexes of L-proline. The chromatography is highly selective, resolving Amicar from L-valine which in turn is resolved from its unnatural D-antipode, the internal standard. The procedure including sample preparation and separation required a total of 15 min. As little as 50 ng/mL of Amicar in body fluids could be detected as the o-phthalaldehyde derivative by fluorescence.     

ANALYSIS OF A PARALLEL SYSTEM WITH TWO DIFFERENT UNITS

ＡＮＡＬＹＳＩＳＯＦＡＰＡＲＡＬＬＥＬＳＹＳＴＥＭＷＩＴＨＴＷＯＤＩＦＦＥＲＥＮＴＵＮＩＴＳ￥ＬＡＭＹＥＨ（林埜）（ＤｅｐａｒｔｍｅｎｔｏｆＳｔａｔｉｓｔｉｃｓ，ＴｈｅＣｈｉｎｅｓｅＵｎｉｖｅｒｓｉｔｙｏｆＨｏｎｇＫｏｎｇＨｏｎｇＫｏｎｇ）ＺＨＡＮＧ...     

Effect of triple gluon coupling in semi-inclusive polarized scattering processes

We show that the gluon helicity inside a proton and a photon can be deduced from a knowledge of a special combination of cross sections of the semi-inclusive processese+p→e+π+π+... ande ⁺+e ^?→e ⁺+e ^?+π+π+... Such a measurement could thus be used to check the QCD prediction that the gluon helicity increases linearly with lnQ ².     

Double-Chain Cationic Surfactants: Swelling,Structure, Phase Transitions and Additive Effects

Double-chain amphiphilic compounds, including surfactants and lipids, have broad significance in applications like personal care and biology. A study on the phase structures and their transitions focusing on dioctadecyldimethylammonium chloride (DODAC), used inter alia in hair conditioners, is presented. The phase behaviour is dominated by two bilayer lamellar phases, L_β and L_α, with “solid” and “melted” alkyl chains, respectively. In particular, the study is focused on the effect of additives of different polarity on the phase transitions and structures. The main techniques used for investigation were differential scanning calorimetry (DSC) and small- and wide-angle X-ray scattering (SAXS and WAXS). From the WAXS reflections, the distance between the alkyl chains in the bilayers was obtained, and from SAXS, the thicknesses of the surfactant and water layers. The L_α phase was found to have a bilayer structure, generally found for most surfactants; a L_β phase made up of bilayers with considerable chain tilting and interdigitation was also identified. Depending mainly on the polarity of the additives, their effects on the phase stabilities and structure vary. Compounds like urea have no significant effect, while fatty acids and fatty alcohols have significant effects, but which are quite different depending on the nonpolar part. In most cases, L_β and L_α phases exist over wide composition ranges; certain additives induce transitions to other phases, which include cubic, reversed hexagonal liquid crystals and bicontinuous liquid phases. For a system containing additives, which induce a significant lowering of the L_β–L_α transition, we identified the possibility of a triggered phase transition via dilution with water.     

Ab initio reaction rate constants computed using semiclassical transition-state theory: HO + H2 → H2O + H and isotopologues

A new algorithm [Nguyen, T. L.; Stanton, J. F.; Barker, J. R. Chem. Phys. Lett. 2010, 9, 499] for the semiclassical transition-state theory (SCTST) formulated by W. H. Miller and co-workers is used to compute rate constants for the isotopologues of the title reaction, with no empirical adjustments. The SCTST and relevant results from second-order vibrational perturbation theory (VPT2) are summarized. VPT2 is used at the CCSD(T) level of electronic structure theory to compute the anharmonicities of the fully coupled vibrational modes (including the reaction coordinate) of the transition structure. The anharmonicities are used in SCTST to compute the rate constants over the temperature range from 200 to 2500 K. The computed rate constants are compared to experimental data and theoretical calculations from the literature. The SCTST results for absolute rate constants and for both primary and secondary isotope effects are in excellent agreement with the experimental data for this reaction over the entire temperature range. The sensitivity of SCTST to various parameters is investigated by using a set of simplified models. The results show that multidimensional tunneling along the curved reaction path is important at low temperatures and the anharmonic coupling among the vibrational modes is important at high temperatures. The theoretical kinetics data are also presented as fitted empirical algebraic expressions.     

Full emission color tuning in luminogens constructed from tetraphenylethene, benzo-2,1,3-thiadiazole and thiophene building blocks

Full color luminogens are constructed from tetraphenylethene, benzo-2,1,3-thiadiazole and thiophene building blocks. OLED fabricated using one of the luminogens exhibits orange-red electroluminescence with high luminance and efficiencies of 8330 cd m(-2), 6.1 cd A(-1) and 3.1%, respectively.     

Lewis acid-activated oxidation of alcohols by permanganate

The oxidation of alcohols by KMnO(4) is greatly accelerated by various Lewis acids. Notably the rate is increased by 4 orders of magnitude in the presence of Ca(2+). The mechanisms of the oxidation of CH(3)OH and PhCH(OH)CH(3) by MnO(4)(-) and BF(3)·MnO(4)(-) have also been studied computationally by the DFT method.     

Osmium(VI) complexes as a new class of potential anti-cancer agents

A nitridoosmium(VI) complex [Os(VI)(N)(sap)(OH(2))Cl] (H(2)sap = N-salicylidene-2-aminophenol) displays prominent in vitro and in vivo anti-cancer properties, induces S- and G2/M-phase arrest and forms a stable adduct with dianionic 5'-guanosine monophosphate.     

Synthesis, characterization, acetylcholinesterase inhibition, molecular modeling and antioxidant activities of some novel Schiff bases derived from 1-(2-ketoiminoethyl)piperazines

Some novel Schiff bases derived from 1-(2-ketoiminoethyl)piperazines were synthesized and characterized by mass spectroscopy, FTIR, UV-Visible, 1H and 13C-NMR. The compounds were tested for inhibitory activities on human acetylcholinesterase (hAChE), antioxidant activities, acute oral toxicity and further studied by molecular modeling techniques. The study identified the compound (DHP) to have the highest activity among the series in hAChE inhibition and DPPH assay while the compound LP revealed the highest activity in the FRAP assay. The hAChE inhibitory activity of DHP is comparable with that of propidium, a known AChE inhibitor. This high activity of DHP was checked by molecular modeling which showed that DHP could not be considered as a bivalent ligand due to its incapability to occupy the esteratic site (ES) region of the 3D crystal structure of hAChE. The antioxidant study unveiled varying results in 1,1-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays. This indicates mechanistic variations of the compounds in the two assays. The potential therapeutic applications and safety of these compounds were suggested for use as human acetylcholinesterase inhibitors and antioxidants.