A New Inexactness Criterion for Approximate Logarithmic-Quadratic Proximal Methods

Recently,a class of logarithmic-quadratic proximal(LQP)methods was intro- duced by Auslender,Teboulle and Ben-Tiba.The inexact versions of these methods solve the sub-problems in each iteration approximately.In this paper,we present a practical inexactness criterion for the inexact version of these methods.     

Competitive adsorption of anionic dyes onto DMOA modified MCM-41

Research on Chemical Intermediates - The single and binary adsorption of two anionic dyes Acid Yellow 17 (AY17) and Naphtol Green B (NGB) onto N–N–Dimethyl-n-octylamine (DMOA) modified...     

An MEDT study of the mechanism and selectivities of the [3+2] cycloaddition reaction of tomentosin with benzonitrile oxide

The [3+2] cycloaddition (32CA) reaction of tomentosin with benzonitrile oxide yielding a spiro-isoxazoline has been studied within the Molecular Electron Density Theory at the B3LYP/6-31(d,p) computational level. Given the multifunctionality of tomentosin, this 32CA reaction can take place along 16 competitive reaction paths. The chemo-, regio-, and stereoisomeric reaction paths involving the two C C double bonds of tomentosin have been studied. Density functional theory (DFT) calculations account for the total chemo- and regioselectivity, in complete agreement with the experimental outcomes, being suggestive of low diastereofacial selectivity. Analysis of the conceptual DFT indices accounts for the nonpolar character of this 32CA reaction. On the other hand, the topological analysis of the electron localization function of the selected points of the intrinsic reaction coordinate associated with the formation of the C C and C O single bonds emphasizes the zw-type reactivity of the phenyl nitrile oxide; the reaction taking place through a non-concerted two-stage one-step mechanism initialized with the formation of the C C single bond involving the β-conjugated carbon of tomentosin.     

Study of photocrosslinkable polysiloxanes bearing gem di-styrenyl groups: Synthesis and thermal properties

The synthesis of photocrosslinkable polysiloxanes containing gem di-oxaalkylene styrenyl groups and gem di-urethane-α-methyl styrenyl groups has been performed by copolycondensation of α,ω-dihydroxy polydimethyl siloxanes and dichlorosilanes bearing either cyclic acetal groups or Si-H groups (onto which the cyclic acetal groups are further added) and dichlorosilanes bearing alkyl groups. The introduction of styrenyl groups was then achieved by hydrolysis of the acetal groups into the corresponding alcohols followed by reaction with chloromethyl styrene or with 3-isopropenyl-α,α- dimethylbenzyl isocyanate.The structure of the different products synthesized was determined by IR, ¹H, ¹³C and ²⁹Si NMR spectroscopies. The thermal properties of the polysiloxanes bearing gem di-styrenyl groups have been studied at low and high temperatures.These products have been crosslinked under UV, in the presence of a cationic photoinitiator, and showed very good release paper properties.     

Thermodynamic and ab initio analysis of the controversial enthalpy of formation of formaldehyde.

There are two values, -26.0 and -27.7 kcal mol(-1), that are routinely reported in literature evaluations for the standard enthalpy of formation, Delta(f) H(o)(298), of formaldehyde (CH(2)=O), where error limits are less than the difference in values. In this study, we summarize the reported literature for formaldehyde enthalpy values based on evaluated measurements and on computational studies. Using experimental reaction enthalpies for a series of reactions involving formaldehyde, in conjunction with known enthalpies of formation, its enthalpy is determined to be -26.05+/-0.42 kcal mol(-1), which we believe is the most accurate enthalpy currently available. For the same reaction series, the reaction enthalpies are evaluated using six computational methods: CBS-Q, CBS-Q//B3, CBS-APNO, G2, G3, and G3B3 yield Delta(f) H(o)(298)=-25.90+/-1.17 kcal mol(-1), which is in good agreement to our experimentally derived result. Furthermore, the computational chemistry methods G3, G3MP2B3, CCSD/6-311+G(2df,p)//B3LYP/6-31G(d), CCSD(T)/6-311+G(2df,p)//B3LYP/6-31G(d), and CBS-APNO in conjunction with isodesmic and homodesmic reactions are used to determine Delta(f) H(o)(298). Results from a series of five work reactions at the higher levels of calculation are -26.30+/-0.39 kcal mol(-1) with G3, -26.45+/-0.38 kcal mol(-1) with G3MP2B3, -26.09+/-0.37 kcal mol(-1) with CBS-APNO, -26.19+/-0.48 kcal mol(-1) with CCSD, and -26.16+/-0.58 kcal mol(-1) with CCSD(T). Results from heat of atomization calculations using seven accurate ab initio methods yields an enthalpy value of -26.82+/-0.99 kcal mol(-1). The results using isodesmic reactions are found to give enthalpies more accurate than both other computational approaches and are of similar accuracy to atomization enthalpy calculations derived from computationally intensive W1 and CBS-APNO methods. Overall, our most accurate calculations provide an enthalpy of formation in the range of -26.2 to -26.7 kcal mol(-1), which is within computational error of the suggested experimental value. The relative merits of each of the three computational methods are discussed and depend upon the accuracy of experimental enthalpies of formation required in the calculations and the importance of systematic computational errors in the work reaction. Our results also calculate Delta(f) H(o)(298) for the formyl anion (HCO(-)) as 1.28+/-0.43 kcal mol(-1).     

Some new extragradient iterative methods for variational inequalities

In this paper, we suggest and analyze some new extragradient iterative methods for finding the common element of the fixed points of a nonexpansive mapping and the solution set of the variational inequality for an inverse strongly monotone mapping in a Hilbert space. We also consider the strong convergence of the proposed method under some mild conditions. Several special cases are also discussed. Results proved in this paper may be viewed as improvement and refinement of the previously known results.     

On locally <Emphasis Type="Italic">A</Emphasis>-convex <Emphasis Type="Italic">H</Emphasis>*-algebras

We endow any proper A-convex H*-algebra (E, τ) with a locally pre-C*-topology. The latter is equivalent to that introduced by the pre C*-norm given by Ptàk function when (E, τ) is a Q-algebra. We also prove that the algebra of complex numbers is the unique proper locally A-convex H*-algebra which is barrelled and Q-algebra.