Catalytic oxidation of urazoles and bis-urazoles to their corresponding triazolinediones using aluminium nitrate and a catalytic amount of silica sulfuric acid

Abstract  A simple and efficient catalytic oxidation of urazoles and a bis-urazole to the corresponding triazolinediones by treatment with Al(NO₃)₃.9H₂O in the presence of a catalytic amount of silica sulfuric acid is described. A good range of urazole derivatives was selectively oxidized in CH₂Cl₂ at room temperature in good to excellent yields. Graphical abstract        

Catalytic and Thermodynamic Characterization of Endoglucanase (CMCase) from <Emphasis Type="Italic">Aspergillus oryzae</Emphasis> cmc-1

Monomeric extracellular endoglucanase (25 kDa) of transgenic koji (Aspergillus oryzae cmc-1) produced under submerged growth condition (7.5 U mg⁻¹ protein) was purified to homogeneity level by ammonium sulfate precipitation and various column chromatography on fast protein liquid chromatography system. Activation energy for carboxymethylcellulose (CMC) hydrolysis was 3.32 kJ mol⁻¹ at optimum temperature (55 °C), and its temperature quotient (Q ₁₀) was 1.0. The enzyme was stable over a pH range of 4.1–5.3 and gave maximum activity at pH 4.4. V _max for CMC hydrolysis was 854 U mg⁻¹ protein and K _m was 20 mg CMC ml⁻¹. The turnover (k _cat) was 356 s⁻¹. The pK _a1 and pK _a2 of ionisable groups of active site controlling V _max were 3.9 and 6.25, respectively. Thermodynamic parameters for CMC hydrolysis were as follows: ΔH* = 0.59 kJ mol⁻¹, ΔG* = 64.57 kJ mol⁻¹ and ΔS* = −195.05 J mol⁻¹ K⁻¹, respectively. Activation energy for irreversible inactivation ‘E _a(d)’ of the endoglucanase was 378 kJ mol⁻¹, whereas enthalpy (ΔH*), Gibbs free energy (ΔG*) and entropy (ΔS*) of activation at 44 °C were 375.36 kJ mol⁻¹, 111.36 kJ mol⁻¹ and 833.06 J mol⁻¹ K⁻¹, respectively.     

Synthesis and crystal structure of some new cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety

The metal templated Cd(II) cyclocondensation of 2,6-diacetylpiridine or 2,6-pyridinedicarbaldehyde and two different amines containing piperazine moieties have been investigated. The resulting ligands, L¹ and L² are 16- and L³ and L⁴ 17-membered pentaaza macrocycles. The complexes have been characterized by a variety of methods including IR, ¹H, ¹³C NMR, DEPT, COSY(H,H), HMQC(H,C), FAB spectrometry and conductivimetry measurements. The crystal structures of [CdL²Cl](CH₃OH)ClO₄ (2) and [CdL⁴(NO₃)(H₂O)]ClO₄ (4) have been also determined, and it was shown that the geometry of the Cd(II) ion in the complexes is slightly distorted pentagonal pyramidal and pentagonal bipyramidal, respectively. The gas-phase structures of ligands, L² and L⁴ and their Cd(II) complexes have also theoretically studied.     

Effects of TLCD with maneuverable flaps on vibration control of a SDOF structure

Tuned liquid column damper (TLCD) is a class of auxiliary damping device which is used to dissipate vibrational energy of structures when excited by dynamic loading. Damping control of TLCDs is an important parameter to achieve the maximum benefit of TLCDs when attached to the structure. Herein, a new method of controlling damping is proposed by installing maneuverable flaps into TLCD (TLCD + MF). The damping value of the TLCD is controlled by the closing angle of the flaps. This method is simple in concept, more applicable in construction, and it is an effort to make the TLCD more controllable, (i.e. semi-active). Dynamic characteristics of such TLCD + MF system are investigated in this study. It is observed that by increasing the closing angle, the damping ratio of the TLCD + MF system increases. In addition, it is found that the mistuning of frequency becomes ignorable below the closing angle of 50°. The efficiency of the TLCD + MF in reducing response of structures under harmonic excitation is also studied. It is shown that existence of the flaps improves the performance of combined structure and the TLCD + MF system in terms of damping ratio and structural responses. The TLCD + MF system with the closing angle of 50° reduces the acceleration and displacement responses about 20 % more than conventional TLCDs.     

Models and computational algorithms for maritime risk analysis: a review

Due to the undesirable implications of maritime mishaps such as ship collisions and the consequent damages to maritime property; the safety and security of waterways, ports and other maritime assets are of the utmost importance to authorities and researches. Terrorist attacks, piracy, accidents and environmental damages are some of the concerns. This paper provides a detailed literature review of over 180 papers about different threats, their consequences pertinent to the maritime industry, and a discussion on various risk assessment models and computational algorithms. The methods are then categorized into three main groups: statistical, simulation and optimization models. Corresponding statistics of papers based on year of publication, region of case studies and methodology are also presented.     

Bernstein polynomial basis for numerical solution of boundary value problems

The purpose of this paper is to propose a computational method for the approximate solution of linear and nonlinear two-point boundary value problems. In order to approximate the solution, the expansions in terms of the Bernstein polynomial basis have been used. The properties of the Bernstein polynomial basis and the corresponding operational matrices of integration and product are utilized to reduce the given boundary value problem to a system of algebraic equations for the unknown expansion coefficients of the solution. On this approach, the problem can be solved as a system of algebraic equations. By considering a special case of the problem, an error analysis is given for the approximate solution obtained by the present method. At last, five examples are examined in order to illustrate the efficiency of the proposed method.     

A new simple approach to predict entropy of fusion of nitroaromatic compounds

In this paper, a new model is introduced to predict entropy of fusion of nitroaromatic compounds, which can be used for some well-known high explosives such as 2,4,6-trinitrotoluene (TNT) and N-methyl-N,2,4,6-tetranitroaniline (TETRYL). Novel correlation contains two different functions for which elemental composition and symmetry of nitroaromatic compounds are used to present additive and non-additive contributions, respectively. The presence of some molecular fragments may influence the value of non-additive function. The root-mean-square (rms) deviation of predictions of entropy of fusion from 66 measured values (corresponding to 61 molecules) is 7.88 J/K mol. The predicted results are compared with one of the best available semi-empirical methods, which show the reliability of the new method is relatively good.