Which NICS aromaticity index for planar pi rings is best?

[STRUCTURE: SEE TEXT] Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings. While acceptable statistical correlations were given by all of the NICS methods, the most fundamentally grounded index, NICS(0)pizz (based on the pi contribution to the out-of-plane zz tensor component), performed best statistically (cc=0.980) and in practice. The easily computable NICS(1)zz index is a useful alternative (cc=0.968).     

Operationally simple, efficient, and diastereoselective synthesis of cis-2,6-disubstituted-4-methylene tetrahydropyrans catalyzed by triflic acid

[reaction: see text] A highly efficient (0.01 mol % of TfOH), operationally simple (room temperature, inexpensive, and commercially available catalyst), and diastereoselective (up to >98% de) method for Br?nsted acid-catalyzed reaction of enol ethers to form cis-2,6-disubstituted tetrahydropyrans is disclosed.     

On ε‐biased generators in NC0

Cryan and Miltersen (Proceedings of the 26th Mathematical Foundations of Computer Science, 2001, pp. 272–284) recently considered the question of whether there can be a pseudorandom generator in NC⁰, that is, a pseudorandom generator that maps n‐bit strings to m‐bit strings such that every bit of the output depends on a constant number k of bits of the seed. They show that for k = 3, if m ≥ 4n + 1, there is a distinguisher; in fact, they show that in this case it is possible to break the generator with a linear test, that is, there is a subset of bits of the output whose XOR has a noticeable bias. They leave the question open for k ≥ 4. In fact, they ask whether every NC⁰ generator can be broken by a statistical test that simply XORs some bits of the input. Equivalently, is it the case that no NC⁰ generator can sample an ε‐biased space with negligible ε? We give a generator for k = 5 that maps n bits into cn bits, so that every bit of the output depends on 5 bits of the seed, and the XOR of every subset of the bits of the output has bias 2. For large values of k, we construct generators that map n bits to bits such that every XOR of outputs has bias . We also present a polynomial‐time distinguisher for k = 4,m ≥ 24n having constant distinguishing probability. For large values of k we show that a linear distinguisher with a constant distinguishing probability exists once m ≥ Ω(2^kn^?k/2?). Finally, we consider a variant of the problem where each of the output bits is a degree k polynomial in the inputs. We show there exists a degree k = 2 pseudorandom generator for which the XOR of every subset of the outputs has bias 2^?Ω(n) and which maps n bits to Ω(n²) bits. © 2005 Wiley Periodicals, Inc. Random Struct. Alg., 2006     

Bounds for visual cryptography schemes

In this paper, we investigate the best pixel expansion of various models of visual cryptography schemes. In this regard, we consider visual cryptography schemes introduced by Tzeng and Hu (2002) [13]. In such a model, only minimal qualified sets can recover the secret image and the recovered secret image can be darker or lighter than the background. Blundo et al. (2006) [4] introduced a lower bound for the best pixel expansion of this scheme in terms of minimal qualified sets. We present another lower bound for the best pixel expansion of the scheme. As a corollary, we introduce a lower bound, based on an induced matching of hypergraph of qualified sets, for the best pixel expansion of the aforementioned model and the traditional model of visual cryptography scheme realized by basis matrices. Finally, we study access structures based on graphs and we present an upper bound for the smallest pixel expansion in terms of strong chromatic index.     

Correction to: Linear formulations and valid inequalities for a classic location problem with congestion: a robust optimization application

Optimization Letters - In the original publication of the article, the name of the corresponding author was incorrectly published as “Amir Ahamdi”.     

Altermatic number of categorical product of graphs

In this paper, we prove some relaxations of Hedetniemi’s conjecture in terms of altermatic number and strong altermatic number of graphs, two combinatorial parameters introduced by the present authors Alishahi and Hajiabolhassan (2015) providing two sharp lower bounds for the chromatic number of graphs. In terms of these parameters, we also introduce some sharp lower bounds for the chromatic number of the categorical product of two graphs. Using these lower bounds, we present some new families of graphs supporting Hedetniemi’s conjecture.     

Fracture Behavior of Covalently Re-Modified MWNT/Epoxy Nanocomposites

Summary: In this work, a surface re-modified multi-walled carbon nanotube (MWNT) was prepared by the chemical attachment of oligomeric unsaturated polyester on the MWNT surface. The re-modified MWNT was incorporated in two concentrations of 0.35 and 0.70 Wt.% into epoxy resin in order to investigate its effect on morphology and mechanical behavior of the MWNT/epoxy nanocomposite. The transmission electron microscopy showed that the re-modification of MWNT surface improves its dispersion state in the epoxy matrix. The tensile measurements for the nanocomposite having different amounts of surface re-modified/not-modified MWNT showed that the fracture mechanism changed from brittle to tough beyond a certain amount of surface re-modified MWNT. The scanning electron microscopy findings on the fracture surface morphology of the resulted nanocomposite substantiated the observed phenomena.     

A novel technique based on diffuse reflectance near-infrared spectrometry and back-propagation artificial neural network for estimation of particle size in TiO2 nano particle samples

Determination of particle size is one of the critical parameters in nanotechnology. The relationship between particle size and diffuse reflectance (DR) spectra in near-infrared region has been applied to introduce a method for estimation of particle size. Back-propagation artificial neural network (BP-ANN) as a nonlinear model was applied to estimate average particle size based on near-infrared diffuse reflectance spectra. Thirty five different nano TiO₂ samples with different particle size were analyzed by DR-FTNIR spectrometry and the obtained data were processed by BP-ANN. The network was trained by 30 samples and was evaluated by the remaining 5 samples. In order to establish whether the new method is applicable for estimation of particle size of nano structured samples, the optimized model was applied to analyze 44 nano TiO₂ samples. It was observed that ANN using the back-propagation algorithm is capable of generalization and could correctly predict the average particle size of nano-sized particles.     

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic constants are available, W4 theory affords near-spectroscopic or better predictions. Specifically, the root-mean-square deviations (RMSDs) from experiment are 0.04 pm for the equilibrium bond distances (r(e)), 1.03?cm(-1) for the harmonic frequencies (ω(e)), 0.20?cm(-1) for the first anharmonicity constants (ω(e)x(e)), 0.10?cm(-1) for the second anharmonicity constants (ω(e)y(e)), and 0.001?cm(-1) for the vibration-rotation coupling constants (α(e)). These RMSDs imply 95% confidence intervals of about 0.1 pm for r(e), 2.0?cm(-1) for ω(e), 0.4?cm(-1) for ω(e)x(e), and 0.2?cm(-1) for ω(e)y(e). We find that post-CCSD(T) contributions are essential to achieve such narrow confidence intervals for r(e) and ω(e), but have little effect on ω(e)x(e) and α(e), and virtually none on ω(e)y(e). Higher-order connected triples T(3)-(T) improve the agreement with experiment for the hydride systems, but their inclusion (in the absence of T(4)) tends to worsen the agreement with experiment for the nonhydride systems. Connected quadruple excitations T(4) have significant and systematic effects on r(e), ω(e), and ω(e)x(e), in particular they universally increase r(e) (by up to 0.5 pm), universally reduce ω(e) (by up to 32?cm(-1)), and universally increase ω(e)x(e) (by up to 1?cm(-1)). Connected quintuple excitations T(5) are spectroscopically significant for ω(e) of the nonhydride systems, affecting ω(e) by up to 4?cm(-1). Diagonal Born-Oppenheimer corrections have systematic and spectroscopically significant effects on r(e) and ω(e) of the hydride systems, universally increasing r(e) by 0.01-0.06 pm and decreasing ω(e) by 0.3-2.1?cm(-1). Obtaining r(e) and ω(e) of the pathologically multireference BN and BeO systems with near-spectroscopic accuracy requires large basis sets in the core-valence CCSD(T) step and augmented basis sets in the valence post-CCSD(T) steps in W4 theory. The triatomic molecules H(2)O, CO(2), and O(3) are also considered. The equilibrium geometries and harmonic frequencies (with the exception of the asymmetric stretch of O(3)) are obtained with near-spectroscopic accuracy at the W4 level. The asymmetric stretch of ozone represents a severe challenge to W4 theory, in particular the connected quadruple contribution converges very slowly with the basis set size. Finally, the importance of post-CCSD(T) correlation effects for electrical properties, namely, dipole moments (μ), polarizabilities (α), and first hyperpolarizabilities (β), is evaluated.     

Scale up and Application of Biosurfactant from <Emphasis Type="Italic">Bacillus subtilis</Emphasis> in Enhanced Oil Recovery

There is a lack of fundamental knowledge about the scale up of biosurfactant production. In order to develop suitable technology of commercialization, carrying out tests in shake flasks and bioreactors was essential. A reactor with integrated foam collector was designed for biosurfactant production using Bacillus subtilis isolated from agricultural soil. The yield of biosurfactant on biomass (Y _p/x), biosurfactant on sucrose (Y _p/s), and the volumetric production rate (Y) for shake flask were obtained about 0.45 g g⁻¹, 0.18 g g⁻¹, and 0.03 g l⁻¹ h⁻¹, respectively. The best condition for bioreactor was 300 rpm and 1.5 vvm, giving Y _x/s, Y _p/x, Y _p/s, and Y of 0.42 g g⁻¹, 0.595 g g⁻¹, 0.25 g g⁻¹, and 0.057 g l⁻¹ h⁻¹, respectively. The biosurfactant maximum production, 2.5 g l⁻¹, was reached in 44 h of growth, which was 28% better than the shake flask. The obtained volumetric oxygen transfer coefficient (K _L a) values at optimum conditions in the shake flask and the bioreactor were found to be around 0.01 and 0.0117 s⁻¹, respectively. Comparison of K _L a values at optimum conditions shows that biosurfactant production scaling up from shake flask to bioreactor can be done with K _L a as scale up criterion very accurately. Nearly 8% of original oil in place was recovered using this biosurfactant after water flooding in the sand pack.