A second-order accurate numerical method for a fractional wave equation

We study a generalized Crank–Nicolson scheme for the time discretization of a fractional wave equation, in combination with a space discretization by linear finite elements. The scheme uses a non-uniform grid in time to compensate for the singular behaviour of the exact solution at t = 0. With appropriate assumptions on the data and assuming that the spatial domain is convex or smooth, we show that the error is of order k ² + h ², where k and h are the parameters for the time and space meshes, respectively.     

Site-to-site peptide transport on a molecular platform using a small-molecule robotic arm

Peptides attached to a cysteine hydrazide ‘transporter module’ are transported selectively in either direction between two chemically similar sites on a molecular platform, enabled by the discovery of new operating methods for a molecular transporter that functions through ratcheting. Substrate repositioning is achieved using a small-molecule robotic arm controlled by a protonation-mediated rotary switch and attachment/release dynamic covalent chemistry. A polar solvent mixtures were found to favour Z to E isomerization of the doubly-protonated switch, transporting cargo in one direction (arbitrarily defined as ‘forward’) in up to 85% yield, while polar solvent mixtures were unexpectedly found to favour E to Z isomerization enabling transport in the reverse (‘backward’) direction in >98% yield. Transport of the substrates proceeded in a matter of hours (compared to 6 days even for simple cargoes with the original system) without the peptides at any time dissociating from the machine nor exchanging with others in the bulk. Under the new operating conditions, key intermediates of the switch are sufficiently stabilized within the macrocycle formed between switch, arm, substrate and platform that they can be identified and structurally characterized by ¹H NMR. The size of the peptide cargo has no significant effect on the rate or efficiency of transport in either direction. The new operating conditions allow detailed physical organic chemistry of the ratcheted transport mechanism to be uncovered, improve efficiency, and enable the transport of more complex cargoes than was previously possible.

Peptides are transported in either direction between chemically similar sites on a molecular platform, substrate repositioning is achieved using a cysteine hydrazide transporter module and a small-molecule robotic arm controlled by a rotary switch.     

Thermodynamic studies on the ferroelectric phase transition in neutron irradiated (LixK1−x)2SO4 crystals at high temperature

Thermodynamic studies of (Li_xK_1?x)₂SO₄, LKS, mixed crystals have been made in the concentration range (x=0.1, 0.2, ...,x=0.5). The thermal behaviour has been investigated by differential thermal analysis, DTA, and differential scanning calorimeter, DSC, in the vicinity of high temperature phases. Also, the effect of the thermal neutron irradiations on the thermal properties of mixed crystals was studied. The results showed a change in the transition temperatureT _c, as well as the value of specific heatC _p at transition temperature, due to the change of stoichiometric ratio and radiation doses. The change of enthalpy and entropy of mixed crystals have been estimated numerically.     

Shift to Pseudomonic acid B production in P. fluorescens NCIMB10586 by mutation of mupirocin tailoring genes mupO, mupU, mupV, and macpE

Mupirocin, a polyketide-derived antibiotic from Pseudomonas fluorescens NCIMB10586, is a mixture of pseudomonic acids (PA) that target isoleucyl-tRNA synthase. The mup gene cluster encodes both type I polyketide synthases and monofunctional enzymes that should play a role during the conversion of the product of the polyketide synthase into the active antibiotic (tailoring). By in-frame deletion analysis of selected tailoring open-reading frames we show that mupQ, mupS, mupT, and mupW are essential for mupirocin production, whereas mupO, mupU, mupV, and macpE are essential for production of PA-A but not PA-B. Therefore, PA-B is not simply produced by hydroxylation of PA-A but is either a precursor of PA-A or a shunt product. In the mupW mutant, a new metabolite lacking the tetrahydropyran ring is produced, implicating mupW in oxidation of the 16-methyl group.     

Effect of an admixture on the electrical and thermal properties of triglycine sulphate crystals

The influence of chloroacetic acid amide (AC) on the temperature-dependence of the electrical conductivity (), thermal expansion (_ij) and specific heat ((C _p) of triglycine sulphate crystals was studied in the phase transition range (T _c=49°). The addition of isostructural AC increased the electrical conductivity, decreased the thermal expansion and changed theC _p peak. The mechanism is discussed on a thermodynamic basis.

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Zusammenfassung Der Einfluß der Zumischung von Chloressigsäureamid (AC) auf die Temperaturabhängigkeit der elektrischen Leitfähigkeit, der Wärmeausdehnung _ij und der spezifischen WärmeC _p von Triglycinsulfat-Kristallen wurde im Phasenübergangsgebiet (T _c=49 °C) untersucht. Die Beimischung von isostrukturellem AC erhöht die elektrische Leitfähigkeit und vermindert die Wärmeleitfähigkeit, während derC _p-Peak verändert wird. Der Mechanismus kann thermodynamisch diskutiert werden.

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(), () _ij) () , T _c=49°. , , , , C _p. .

     

Swarm intelligence-based hyper-heuristic for the vehicle routing problem with prioritized customers

The vehicle routing problem (VRP) is a combinatorial optimization management problem that seeks the optimal set of routes traversed by a vehicle to deliver products to customers. A recognized problem in this domain is to serve ‘prioritized’ customers in the shortest possible time where customers with known demands are supplied by one or several depots. This problem is known as the Vehicle Routing with Prioritized Customers (VRPC). The purpose of this work is to present and compare two artificial intelligence-based novel methods that minimize the traveling distance of vehicles when moving cargo to prioritized customers. Various studies have been conducted regarding this topic; nevertheless, up to now, few studies used the Cuckoo Search-based hyper-heuristic. This paper modifies a classical mathematical model that represents the VRPC, implements and tests an evolutionary Cuckoo Search-based hyper-heuristic, and then compares the results with those of our proposed modified version of the Clarke Wright (CW) algorithm. In this modified version, the CW algorithm serves all customers per their preassigned priorities while covering the needed working hours. The results indicate that the solution selected by the Cuckoo Search-based hyper-heuristic outperformed the modified Clarke Wright algorithm while taking into consideration the customers’ priority and demands and the vehicle capacity.

     

Stoichiometric ratio and doping effects on the thermal properties of sodium potassium sulphate crystals

The influence of stoichiometric ratio on the phase transition of sodium potassium sulphate (Na_xK_1–x)₂SO₄ crystals is investigated in the temperature range 300–500 K. The stoichiometric ratiox is chosen to bex=0.2, 0.3, 0.4, 0.8 and 0.9. The study has been carried out by using differential scanning calorimetry, DSC technique. The value of the specific heat,C _p, at the transition temperature,T _c , increases asx is increased up tox=0.4 and then decreases for higher values ofx. The change in the specific heat, C _p, is following a relation of the form C _p C _p (T–T _c /T _c )^– with = 0.12 which is in a fair agreement with the 3d Ising model. Insertion of Cu²⁺ ions into the lattice of (Na_xK_1–x)₂SO₄ crystals leads to a multiple peak in the temperature dependence ofC _p. The results are discussed from thermodynamical point of view.We would like to thank Prof. E. F. El-Wahidy, Prof. of Solid State Physics and Head of Physics Department, Faculty of Science, Alexandria University, for his interest and support of this work.     

Reactions with 2-aminonicotinic acid,I Some 8-aza analogs of quinazolinones and derived tricyclic compounds

The fusion of 2-acetamidonicotinic acid witho-toluidine,p-bromoaniline oro-chloroaniline afforded the corresponding 3-aryl-2-methyl-pyrido-[2,3-d]pyrimidin-4(3H)-ones (4), the 8-aza analogs of 3-aryl-2-methyl-4-quinazolinones, alongside 2-aminonicotinic acid. 2-Methyl-3-2(2-methylphenyl)-pyrido[2,3-d]pyrimidin-4(3H)-one (4a), the 8-aza analog of methaqualone, was converted to the 2-substituted styryl derivatives6 by condensation with some aromatic aldehydes and to the tricyclic system, 10-aza-5,6-dihydro-3-hydroxy-5-(2-methylphenyl)-2-substituted-1H-pyrido [1,2-a] quinazoline-1,6-diones (8) by reaction with monosubstituted bis-2,4,6-trichlorophenyl malonates.     

Synthesis and Characterization of Carbohydrate-Copolyhydrazides Containing Ether Bonds in the Monomer Unit

Abstract

A series of carbohydrate-containing copolyhyrazides having ether bonds were prepared by low temperature solution polycondensation. 2,3,4,5-tetra-O-acetyl galactaroyl dichloride was polycondensed with hydroquinone-1,4-diacetic acid dihydrazide (1), 2-bromo-,2-chloro, 2-nirohydroquinone-1,4-diacetic acid dihydrazide (2, 3 and 4, respectively) and isophthaloyl dihydrazide (5) in dimethylformamide and produced copolyhydrazides (6-10), respectively. Copoly {1-[2-(2,3,4,5-tetra-O-acetyl-galacto-tetritoldi-1,4-yl)-5-(1,3,4-oxadiazol-di-2,5-yl]-3-[2-(1,3,4-oxadiazole-di-2,5-yl)-benzene]}(11)wassynthesizedbydehydrative cyclisation of the polymer(10) using thionyl chloride. Also, polymer (10), under de-O-acetylation in methanolic ammonia, gave the de-O-acetylated polymer (12). All the present new polymers were characterized by elemental analysis and i.r. and ¹H-NMR spectroscopy. Their solubility, viscosity and physical properties are studied.     

Direct 2-Arylation of Thiophene Using Low Loading of a Phosphine-Free Palladium Catalyst

The direct coupling of aryl halides with thiophene would be a considerable advantage for sustainable development because of only HBr associated with a base as by-product is formed and the number of steps to prepare these compounds is less than in more classical coupling reactions. We observed that through the use of only 0.2 mol% Pd(OAc)₂ as the catalyst, a range of aryl bromides undergoes coupling via a C-H bond activation/functionalization reaction with thiophene to give 2-arylated thiophenes in good yields. In most cases, only traces of polyarylated thiophenes were detected when a large excess of thiophene was employed. This air-stable catalyst can be used with a wide variety of aryl bromides.