02686nas a2200193 4500008004100000022001400041245011000055210006900165260010600234300001400340520189000354653001202244653001302256653001402269653002402283100002802307700003302335856012402368 2007 eng d a0196-890400aMetal-organic hybrids of 1,3,5-tris(4-pyridylsulfanylmethyl)-2,4,6-trimethylbenzene with mercuric halides0 aMetalorganic hybrids of 135tris4pyridylsulfanylmethyl246trimethy aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAR a1150-11583 aSynthesis and solid-state structure elucidation of metal-organic hybrids of 1,3,5-tris(4-pyridylsulfanylmenthyl)-2,4,6-trimethylbenzene with Hg(II) halides (HgCl(2), HgBr(2), and HGI(2)) are reported. In the metal-hybrids of L(1), a reaction with HgCl(2) in dmso as well as in dmf gave host-guest complexes, 1a and 1b, respectively, with the corresponding solvent of crystallization as the guests, while a reaction with HgI(2) gave open-frame network structures without any solvent of crystallization from both dmso and dmf (1c). However, reaction with HgBr(2) gave crystals of two different morphologies from each solvent dmso and dmf (1d-1f), which corresponds to the structures with and without solvent of crystallization that resemble the related structures formed by HgCl(2) and HgI(2), respectively. Three-dimensional structures of all the compounds were characterized by single-crystal X-ray diffraction methods. While 1a and 1b crystallize in triclinic P (1) over bar space groups 1a: a = 9.049(2), b = 13.646(4), c = 16.298(4) angstrom, a = 111.99(1), beta = 90.43(1), gamma = 101.57(1)degrees, Z = 2, V = 1820.6(8) angstrom(3), 1b: a = 8.9799(3), b = 13.611(5), c = 16.355(5) angstrom, a = 111.57(1), beta = 92.37(1), gamma = 101.07(1)degrees, Z = 2, V = 1810.05(11) angstrom(3) complexes 1c-1f crystallize into monoclinic space groups [1c: C2/c, a = 27.661(7), b = 18.821(4), c = 15.786(4) angstrom, beta = 113.13(1), Z = 4, V = 7558(3) angstrom(3), 1d: P2(1)/c, a = 17.950(5), b = 9.031(2), c = 22.200(6) angstrom, beta = 113.62(1), Z = 4, V = 3297.3(15) angstrom(3), 1e: C2/c, a = 26.753(15), b = 18.415(10), c = 14.940(7) angstrom, beta = 109.50(1), Z = 4, V = 6938(6) angstrom(3), 1f: P2(1)/n, a = 17.697(10), b = 9.224(5), c = 21.933(12) angstrom, beta = 112.50(1), Z = 4, V = 3308(3) angstrom(3)]. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).10aBiomass10adominant10aModelling10apyrolysis shrinkage1 aPrakashaReddy, Jayarama1 aPedireddi, Venkateswara, Rao uhttp://library.ncl.res.in/content/metal-organic-hybrids-135-tris4-pyridylsulfanylmethyl-246-trimethylbenzene-mercuric-002575nas a2200325 4500008004100000022001400041245007800055210006900133260006900202300001200271490000700283520148100290653002001771653001801791653002801809653001401837653002501851653001601876100002901892700002701921700002601948700002001974700002301994700002502017700001902042700002602061700002702087700003402114856010102148 2008 eng d a1369-703X00aEffect of hydrodynamic cavitation on zooplankton: a tool for disinfection0 aEffect of hydrodynamic cavitation on zooplankton a tool for disi aPO BOX 564, 1001 LAUSANNE, SWITZERLANDbELSEVIER SCIENCE SAcDEC a320-3280 v423 a

Application of hydrodynamic cavitation for disinfection of water is gaining momentum, as it provides environmentally and economically sound options. In this effort, the effect of cavitating conditions created by differential pump valve opening and that created by flowing through a cavitating element (orifice plates) on the microbes (zooplankton in sea water) is described. The experimental results are compared with modelling of cavitating conditions that includes cavity dynamics, turbulence generated by individual oscillating cavity, cell wall strength and geometrical and operating parameters of cavitation device. Theoretical model for quantifying the cavitationally generated turbulent shear and extent of microbial disinfection has been developed. Experimental results indicated that cavitation and/or turbulent fluid shear dominantly originating from cavitation are effective tools for sea water disinfection as more than 80% of the zooplankton present in the sea water were killed. It was also observed that shock waves generated due to cavitation is not the sole cause for zooplankton disruption. A correct physical mechanism accounting fluid turbulence and shear, generated from stable oscillation of cavity, significantly contribute towards the disruption. Further refinement of the model presented will serve as a basis for higher degree of disinfection and provide a practical tool for sea water disinfection. (C) 2008 Elsevier B.V. All rights reserved.

10aCell disruption10aheat transfer10aHydrodynamic cavitation10aModelling10aWastewater treatment10aZooplankton1 aSawant, Subhash, Shivram1 aAnil, Arga, Chandrashe1 aKrishnamurthy, Venkat1 aGaonkar, Chetan1 aKolwalkar, Janhavi1 aKhandeparker, Lidita1 aDesai, Dattesh1 aMahulkar, Amit, Vinod1 aRanade, Vivek, Vinayak1 aPandit, Aniruddha, Balchandra uhttp://library.ncl.res.in/content/effect-hydrodynamic-cavitation-zooplankton-tool-disinfection-003066nas a2200301 4500008004100000022001400041245019700055210006900252260005700321300001200378490000700390520193100397653004002328653001202368653001402380653002802394100003002422700001702452700001802469700002102487700002002508700001702528700002102545700002702566700001802593700002402611856012902635 2009 eng d a1610-294000aPhylogenetic analysis, homology modelling, molecular dynamics and docking studies of caffeoyl-CoA-O- methyl transferase (CCoAOMT 1 and 2) isoforms isolated from subabul (Leucaena leucocephala)0 aPhylogenetic analysis homology modelling molecular dynamics and  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcFEB a203-2210 v153 a

Caffeoyl coenzyme A O-methyltransferase (CCoAOMT) is an important enzyme that participates in lignin biosynthesis especially in the formation of cell wall ferulic esters of plants. It plays a pivotal role in the methylation of the 3-hydroxyl group of caffeoyl CoA. Two cDNA clones that code CCoAOMT were isolated earlier from subabul and in the present study; 3D models of CCoAOMT1 and CCoAOMT2 enzymes were built using the MODELLER7v7 software to find out the substrate binding sites. These two proteins differed only in two amino acids and may have little or no functional redundancy. Refined models of the proteins were obtained after energy minimization and molecular dynamics in a solvated water layer. The models were further assessed by PROCHECK, WHATCHECK, Verify_3D and ERRAT programs and the results indicated that these models are reliable for further active site and docking analysis. The refined models showed that the two proteins have 9 and 10 alpha-helices, 6 and 7 beta-sheets respectively. The models were used for docking the substrates CoA, SAM, SAH, caffeoyl CoA, feruloyl CoA, 5-hydroxy feruloyl CoA and sinapyl CoA which showed that CoA and caffeoyl CoA are binding with high affinity with the enzymes in the presence and absence of SAM. It appears therefore that caffeoyl CoA is the substrate for both the isoenzymes. The results also indicated that CoA and caffeoyl CoA are binding with higher affinity to CCoAOMT2 than CCoAOMT1. Therefore, CCoAOMT2 conformation is thought to be the active form that exists in subabul. Docking studies indicated that conserved active site residues Met58, Thr60, Val63, Glu82, Gly84, Ser90, Asp160, Asp162, Thr169, Asn191 and Arg203 in CCoAOMT1 and CCoAOMT2 enzymes create the positive charge to balance the negatively charged caffeoyl CoA and play an important role in maintaining a functional conformation and are directly involved in donor-substrate binding.

10aCaffeoyl-CoA 3-O-methyl transferase10adocking10aModelling10aS-adenosyl homocysteine1 aPagadala, Nataraj, Sekhar1 aArha, Manish1 aReddy, P., S.1 aKumar, Ranadheer1 aSirisha, V., L.1 aPrashant, S.1 aReddy, Janardhan1 aKhan, Bashir, Mohammad1 aRawal, S., K.1 aKishor, P., B. Kavi uhttp://library.ncl.res.in/content/phylogenetic-analysis-homology-modelling-molecular-dynamics-and-docking-studies-caffeoyl-002745nas a2200253 4500008004100000022001400041245015000055210006900205260007300274300001200347490000700359520183000366653001302196653001602209653001402225100001802239700001402257700001702271700003202288700001402320700001502334700001302349856012902362 2011 eng d a0928-493100aComposition-structure-property (Zn2+ and Ca2+ ion release) evaluation of Si-Na-Ca-Zn-Ce glasses: potential components for nerve guidance conduits0 aCompositionstructureproperty Zn2 and Ca2 ion release evaluation  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcAPR a669-6760 v313 a

Bioactive glasses have demonstrated tailored therapeutic ion release, primarily with respect to the augmentation of hard tissues. However, controlled degradation and release of therapeutic ions from biomaterials may also play an important role in soft tissue regeneration such as repair of peripheral nerve discontinuities. In this study, three silica based glasses (0.5SiO(2)-0.2CaO-0.13ZnO-XNa2O-(0.17-X) CeO2) where, (0.04 < X < 0.14) were synthesised and characterised. The local environment of the Si-29 isotope was probed for each glass using Si-29 MAS-NMR, whilst the thermal characteristics of each glass were examined using DTA. Following these analyses, ion release profiles for Ca2+ and Zn2+ were evaluated; an equivalent specific surface area of 1 m(2) of each glass powder was incubated (37 degrees C) in 10 ml of citric acid buffer and TRIS-HCl buffer solution (pH 3.0 and pH 7.4 respectively) for incubation periods of up to 30 days. The Zn2+ concentration of each filtrate was analysed using flame Atomic Absorption Spectroscopy (Varian AA240FS Fast Sequential AAS) and the Ca2+ concentration of each filtrate was determined using Inductively Coupled Plasma-Mass Spectrometer (Varian 820 ICP-MS). Results obtained from the Si-29 MAS-NMR spectra indicated Q(2) structures pervading the network. An analytical model was proposed to analyse the ion release profiles for each glass, and indicated heterogeneous dissolution of glass networks. The ion release data demonstrates that ion release in the range (19.26-3130 ppm) for Ca2+ and in the range (5.97-4904 ppm) for Zn2+ occurred. Release of such elements, at appropriate levels, from peripheral nerve guidance conduits may be advantageous with respect to the repair of peripheral nerve discontinuities. (C) 2011 Elsevier B.V. All rights reserved.

10aBioglass10aDissolution10aModelling1 aZhang, X., F.1 aKehoe, S.1 aAdhi, S., K.1 aAjithkumar, Thalasseril, G.1 aMoane, S.1 aO'Shea, H.1 aBoyd, D. uhttp://library.ncl.res.in/content/composition-structure-property-zn2-and-ca2-ion-release-evaluation-si-na-ca-zn-ce-glasses-002414nas a2200253 4500008004100000022001400041245015200055210006900207260006900276300001100345490000700356520145300363653002201816653001501838653001701853653003101870653001401901653001701915100002601932700002601958700002801984700002302012856012502035 2011 eng d a1369-703X00aStrain improvement and statistical media optimization for enhanced erythritol production with minimal by-products from candida magnoliae mutant R230 aStrain improvement and statistical media optimization for enhanc aPO BOX 564, 1001 LAUSANNE, SWITZERLANDbELSEVIER SCIENCE SAcJUL a92-1000 v553 a

Mutants of Candida magnoliae NCIM 3470 were generated by ultra-violet and chemical mutagenesis to enhance erythritol production. The mutants were screened for higher reductase activity on agar plates containing high concentration of glucose and 2,3,5-triphenyl tetrazolium chloride (TTC). One of the mutants named as R23 gave maximum erythritol production, 60.3 g L(-1), compared to 14 g L(-1) of the parent strain. Glucose and yeast extract were identified as critical medium components which decide the ratio of polyols produced, mainly erythritol, mannitol and glycerol. In order to enhance the production of erythritol and to minimize the production of mannitol and glycerol, a four component-five level-three response central-composite-rotatable-design (CCRD) of response surface methodology (RSM) model was used. The optimum medium composition for erythritol production was found to contain (g L(-1)) glucose 238, yeast extract 9.2, KH(2)PO(4), 5.16 and MgSO(4) 0.23. Moreover, erythritol production was studied in a 10 L fermentor in batch and fed-batch mode using RSM optimized medium. In fed-batch fermentation, 87.8 g L(-1) erythritol was produced with 31.1% yield, without formation of any other polyols. Thus present study involving strain improvement followed by media and process optimization resulted in 6.2-fold increase in erythritol production and 3.4-fold increase in the yield. (C) 2011 Elsevier B.V. All rights reserved.

10aCandida magnoliae10aErythritol10aFermentation10aMetabolite over-production10aModelling10aOptimization1 aSavergave, Laxman, S.1 aGadre, Ramchandra, V.1 aVaidya, Bhalchandra, K.1 aNarayanan, Karthik uhttp://library.ncl.res.in/content/strain-improvement-and-statistical-media-optimization-enhanced-erythritol-production-001671nas a2200253 4500008004100000022001400041245009500055210006900150260009900219300001200318490000800330520080200338653000801140653001001148653001801158653002101176653001401197100001701211700001401228700001801242700001701260700001501277856012501292 2012 eng d a0960-852400aCritical review of membrane bioreactor models - Part 2: Hydrodynamic and integrated models0 aCritical review of membrane bioreactor models Part 2 Hydrodynami aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLANDbELSEVIER SCI LTDcOCT a107-1180 v1223 a

Membrane bioreactor technology exists for a couple of decades, but has not yet overwhelmed the market due to some serious drawbacks of which operational cost due to fouling is the major contributor. Knowledge buildup and optimisation for such complex systems can heavily benefit from mathematical modelling. In this paper, the vast literature on hydrodynamic and integrated MBR modelling is critically reviewed. Hydrodynamic models are used at different scales and focus mainly on fouling and only little on system design/optimisation. Integrated models also focus on fouling although the ones including costs are leaning towards optimisation. Trends are discussed, knowledge gaps identified and interesting routes for further research suggested. (C) 2012 Elsevier Ltd. All rights reserved.

10aCFD10aCosts10ahydrodynamics10aIntegrated model10aModelling1 aNaessens, W.1 aMaere, T.1 aRatkovich, N.1 aVedantam, S.1 aNopens, I. uhttp://library.ncl.res.in/content/critical-review-membrane-bioreactor-models-part-2-hydrodynamic-and-integrated-models-002944nas a2200229 4500008004100000022001400041245010500055210006900160260001100229300001100240490000800251520217200259653002302431653001402454653001002468653002302478100002302501700002102524700001802545700002102563856013002584 2019 eng d a0009-250900aComprehensive analytical model for polarization curve of a PEM fuel cell and experimental validation0 aComprehensive analytical model for polarization curve of a PEM f cOCT 12 a96-1170 v2063 a

The kinetics of cathodic oxygen reduction reaction (ORR) in a proton exchange membrane fuel cell (PEMFC) is significantly modulated by the resistances for transport of reactants to the catalytic sites offered by different components of the fuel cell. This modulation governs the polarization curve of the PEMFC. Consequently, the various operating, geometric and material parameters of the fuel cell dictate the polarization curve. The effects of these parameters on the polarization curve over the entire range of current density, from zero to limiting current, can be predicted using detailed numerical simulations, which are however expensive. Analytical models, although simple can capture the essential details of physico-chemical processes occurring inside a PEMFC and are significantly inexpensive. In this article, we derive an analytical equation of the polarization curve which is valid over the entire range of current density. Specifically, the representative situation of a humidified low temperature PEMFC is considered wherein oxygen transport resistance in the cathode catalyst layer (CCL) is encountered at lower current density than proton transport resistance in the CCL. A novel experimental methodology is illustrated to confirm that this is indeed the case. Next, we elucidate a procedure to determine in-situ oxygen diffusion coefficients in the various domains of an operational PEMFC. Finally, it is shown that the analytical polarization curve predicted using these parameters is in excellent agreement with the experimental and numerically simulated polarization curves over the entire range of current density. The significance of this work is that the analytical model relates the performance of a PEMFC to all operating and geometric parameters as well as the average transport and kinetic properties of the materials used in its different components, without the need for computationally expensive numerical simulations. The model can therefore provide useful insights for enhancing the performance of PEMFC in different regimes of current density as well as for diagnostic purposes. (C) 2019 Elsevier Ltd. All rights reserved.

10aFuel cell equation10aModelling10aPEMFC10aPolarization curve1 aThosar, Aniket, U.1 aAgarwal, Harshal1 aGovarthan, S.1 aLele, Ashish, K. uhttp://library.ncl.res.in/content/comprehensive-analytical-model-polarization-curve-pem-fuel-cell-and-experimental-validation