Fully-Naphthalenoid Hydrocarbons and their Conjugation Modes

Abstract

A fully-naphthalenoid hydrocarbon (FUN) is a benzenoid hydrocarbon whose all π-electrons can be (formally) grouped into disjoint naphthalene-units. The cyclic conjugation in FUNs is studied by means of the energy-effects of their various cycles. It is found that the dominant conjugation modes in FUNs are those involving the 6- and 10-membered cycles of the “full” naphthalene fragments. The cycles belonging to the “empty” domains of a FUN have significantly smaller energy-effects.     

Cyclic Conjugation Effects in Cyclacenes

Abstract

Cyclic conjugation is studied in Hückel and Möbius cyclacenes as well as in a few other related open-chain and cyclic belt-shaped hydrocarbons (e.g., zig-zag cyclarenes). the main conclusions are that (a) the energy effect of the conjugation along the perimeter of cyclacenes is relatively large, (b) conjugation along the 6 -, 10 - and 14-membered cycles has a much greater effect, in spite of the fact that these cycles embrace bonds that formally are not involved in cyclic conjugation. Möbius cyclacenes are non-alternant hydrocarbons and their odd-cycles have a significant contribution to conjugation. the contribution of conjugation in individual cycles to the total resonance energy is briefly discussed.     

Terminal velocity of non-spherical particles falling through a Carreau model liquid

A procedure has been proposed for the estimation of the terminal falling velocity of non-spherical particles moving in a Carreau model fluid in the transition flow region. The procedure is based on a modification of the relationship formerly developed for the fall of spherical particles including the particle dynamic shape factor. The suitability of the proposed procedure has been confirmed by good agreement between experimental and calculated terminal falling velocity data. In the experiments, the terminal falling velocity of short cylinders and rectangular prisms in polymer solutions of different measure of shear thinning and elasticity has been measured.     

Flow through packed bed reactors: 2. Two-phase concurrent downflow

A model for the prediction of pressure drop and liquid holdup for trickling flow in packed bed reactors has been developed, based on the relative permeability concept. The relative permeabilities for gas and liquid as functions of corresponding phase saturations have been studied with 1300 newly measured data pairs of pressure drop and liquid holdup obtained for a wide range of commercially relevant operating conditions (including pressures up to 50 bar) as well as types of packing (both in terms of size and shape). The relative permeabilities are found to be solely the functions of corresponding phase saturations and it is shown that the functional form of the correlations developed, which are otherwise purely empirical by nature, has its roots in the physics of flow at the microscale level. The proposed model requires no prior experimental knowledge about the packed bed and is able to predict liquid holdup and pressure drop to within 5% and 20%, respectively, regardless of the type of packing or operating range investigated.     

Effects of drilling parameters and aspect ratios on delamination and surface roughness of lignocellulosic HFRP composite laminates

Hemp fibre‐reinforced polycaprolactone (HFRP) composite has inherent good mechanical properties and benefits which include remarkably high specific strength and modulus, low density, and renewability. No doubt, these properties have attracted wider applications of HFRP composite in engineering applications. This paper presents an investigation on the influence of drilling parameters and fibre aspect ratios, AR (0, 19, 26, 30, and 38) on delamination damage factor and surface roughness of HFRP composite laminates utilising high speed steel twist drills under dry machining condition. Taguchi's technique was used in the design of experiment. The results obtained show that increase in cutting speed reduces delamination factor and surface roughness of drilled holes, whereas increase in feed rate causes increase in both delamination factor and surface roughness. Feed rate and cutting speed had the greatest influence on delamination and surface roughness respectively when compared with aspect ratio, while an increase in fibre aspect ratios leads to a significant increase in both delamination factor and surface roughness. The optimum results occurred at cutting speed and feed rate (drilling parameters) of 20 mm/min and 0.10 mm/rev, respectively, when drilling sample of AR 19. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 133, 42879.     

Multivalent Interactions between an Aromatic Helical Foldamer and a DNA G‐Quadruplex in the Solid State

Quinoline‐based oligoamide foldamers have been identified as a potent class of ligands for G‐quadruplex DNA. Their helical structure is thought to target G‐quadruplex loops or grooves and not G‐tetrads. We report a co‐crystal structure of the antiparallel hairpin dimeric DNA G‐quadruplex (G₄T₄G₄)₂ with tetramer 1 —a helically folded oligo‐quinolinecarboxamide bearing cationic side chains—that is consistent with this hypothesis. Multivalent foldamer–DNA interactions that modify the packing of (G₄T₄G₄)₂ in the solid state are observed.     

Towards artificial intelligence at scale in the chemical industry

In the Industry 4.0 era, the chemical industry is embracing broad adoption of artificial intelligence (AI) and machine learning (ML) methods. This article provides a holistic view of how the industry is transforming digitally towards AI at scale. First, a historical perspective on how the industry used AI to aid humans in better decision-making is shown. Then state-of-the-art AI research addressing industrial needs on reliability and safety, process optimization, supply chain, material discovery, and reaction engineering is highlighted. Finally, a vision of the plant of the future is illustrated with critical components of AI-ready culture, model life cycle management, and renewed role of humans in chemical manufacturing.     

Evolution and stability of 2-mercaptobenzimidazole inhibitor film upon Al alloy 6061

Journal of Applied Electrochemistry - Organic corrosion inhibitors have become competent alternatives to hazardous chrome conversion coatings due to their rapid adsorption over metal surfaces in...     

Tailoring photonic metamaterial resonances for thermal radiation

Selective solar absorbers generally have limited effectiveness in unconcentrated sunlight, because of reradiation losses over a broad range of wavelengths and angles. However, metamaterials offer the potential to limit radiation exchange to a proscribed range of angles and wavelengths, which has the potential to dramatically boost performance. After globally optimizing one particular class of such designs, we find thermal transfer efficiencies of 78% at temperatures over 1,000°C, with overall system energy conversion efficiencies of 37%, exceeding the Shockley-Quiesser efficiency limit of 31% for photovoltaic conversion under unconcentrated sunlight. This represents a 250% increase in efficiency and 94% decrease in selective emitter area compared to a standard, angular-insensitive selective absorber.PACS: 42.70.Qs; 81.05.Xj; 78.67.Pt; 42.79.Ek.