Thermodynamic regularities for non-polar and polar fluids from the modified SAFT-BACK equation of state

We have used the modified SAFT-BACK EOS for its ability to predict three important thermodynamic regularities for several fluids composed of molecules with different geometries and interactions. The studied regularities included: (i) the common bulk-modulus point on the isotherms of the reduced bulk modulus versus reduced density, (ii) near linearity of the reduced isothermal bulk-modulus as a function of reduced pressure, and (iii) Zeno line regularity which describes near linearity of a contour in the temperature-density plane along which the compressibility factor equals unity. In this work, we also reported the influence of the molecular size and shape on the displacement of intersection point of isothermal bulk-modulus curves versus density.     

In vitro bioactivity of essential oils and methanol extracts of Salvia reuterana from Iran

The chemical composition of the essential oils, antioxidant activity (DPPH and beta-carotene/linoleic acid assays) and total phenolic content (Foline-Ciocalteu) of the flowers and leaves of Salvia reuterana were determined. Essential oils extracted from the flowers and leaves by hydrodistillation were analyzed by GC and GC/MS. Forty-four constituents, representing 99.7-99.9% of the oils, were identified. The major components were germacrene D, benzoic acid hexyl ester, bicyclogermacrene, beta-gurjunene and ishwarene, constituting 33.7-31.9% of the oils. The highest radical-scavenging activity (DPPH test) was shown by the methanol extract of the flowers (IC50 = 77.6 microg/mL). In the beta-carotene/linoleic acid assay, the methanol extract of the leaves showed the highest inhibition (40.3%) which was only slightly lower than that shown by BHT (82.9%). The total phenolic contents of the methanol extracts of the flowers and leaves as gallic acid equivalents were 81.4 and 88.3 microg/mg, respectively. The plant also showed good antimicrobial activity against three strains of tested microorganisms.     

1,1,3,3‐N,N,N′,N′‐Tetramethylguanidinium Trifluoroacetate Ionic Liquid–Promoted Efficient One‐Pot Synthesis of Trisubstituted Imidazoles

Trisubstituted imidazoles have been synthesized in very short reaction times with excellent yields in the presence of 1,1,3,3‐N,N,N′,N′‐tetramethylguanidinium trifluoroacetate as an ionic liquid at 100°C. The ionic liquid can be recycled for subsequent reactions without any appreciable loss of efficiency.     

Substituent effects on novel diaminovinylidenes by DFT

Research on Chemical Intermediates - Electronic and steric effects on singlet and triplet symmetric 2,4-diX-vinylidenes with acyclic, cyclic-saturated, and cyclic-unsaturated structures are...     

Solving a dynamic cell formation problem using metaheuristics

In this paper, solving a cell formation (CF) problem in dynamic condition is going to be discussed by using some traditional metaheuristic methods such as genetic algorithm (GA), simulated annealing (SA) and tabu search (TS). Most of previous researches were done under the static condition. Due to the fact that CF is a NP-hard problem, then solving the model using classical optimization methods needs a long computational time. In this research, a nonlinear integer model of CF is first given and then solved by GA, SA and TS. Then, the results are compared with the optimal solution and the efficiency of the proposed algorithms is discussed.     

Synthesis and characterization of an iron(III) complex of glycine derivative of bis(phenol)amine ligand in relevance to catechol dioxygenase active site

A glycine derivative of bis(phenol)amine ligand (HL^Gly) was synthesized and characterized by ¹H NMR and IR spectroscopies. The iron(III) complex (L^GlyFe) of this ligand was synthesized and characterized by IR, UV-Vis, X-ray and magnetic susceptibility studies. X-ray analysis reveals that in L^GlyFe the iron(III) center has a distorted trigonal bipyramidal coordination sphere and is surrounded by an amine nitrogen, a carboxylate and two phenolate oxygen atoms. The mentioned carboxylate group acts as μ-bridging ligand for iron centers of neighbor complexes. The variable-temperature magnetic susceptibility indicates that L^GlyFe is the paramagnetic high spin iron(III) complex. It has been shown that electrochemical oxidation of this complex is ligand-centered due to the oxidation of phenolate to the phenoxyl radicals. The L^GlyFe complex also undergoes an electrochemical metal-centered reduction of ferric to ferrous ion. The oxygenation of 3,5-di-tert-butyl-catechol, with L^GlyFe in the presence of dioxygen was investigated.     

Oxidation of sulfides including DBT using a new vanadyl complex of a non‐innocent o‐aminophenol benzoxazole based ligand

Reaction of a non‐innocent o‐aminophenol benzoxazole based ligand HL^BAP with VOCl₃ afforded a vanadyl complex, VOL^BIS (SQ), in which SQ is a 2,4‐di‐tert‐butylsemiquinone produced from hydrolysis of HL^BAP. The crystal structure of VOL^BIS (SQ) exhibits an octahedral geometry with the VO²⁺ center coordinated by two nitrogen and one oxygen atoms of L^BAP and two oxygen atoms of SQ. Electrochemical studies showed quasi‐reversible metal‐centered reduction and ligand‐centered oxidation of complex. The magnetic moment of VOL^BIS (SQ) is consistent with the spin‐only value expected for S = 1/2 system. The neutral species of VOL^BIS (SQ) is EPR active, which is consistent with a paramagnetic electronic ground state (S = 1/2). This result is in accordance with the vanadyl (IV) moiety surrounded by tridentate iminobenzosemiquinonate anion radical (HL^BIS)^?‐ and benzosemiquinone ligand (SQ)^?. The theoretical calculations confirm the experimental results. Furthermore, we present the optimal conditions for maximum efficiency of sulfide oxidation for oxidative desulfurization with hydrogen peroxide and 6 times reusability of catalyst for sulfoxidation of dibenzothiophene.     

Modeling and Optimizing of Effective Factors on Kinetic Spectrophotometric Determination of Vitamin B12

Journal of Applied Spectroscopy - A new, accurate, sensitive, and reliable kinetic spectrophotometric method for the determination of vitamin B12 in biological samples and pharmaceutical...     

Experimental study to obtain the viscosity of CuO-loaded nanofluid: effects of nanoparticles’ mass fraction,temperature and basefluid’s types to develop a correlation

In this study, the impacts of temperature, nanoparticles mass fraction, and basefluid types were investigated on the dynamic viscosity of CuO-loaded nanofluids. The nanoparticles were dispersed in deionized water, ethanol, and ethylene glycol as basefluids separately and the measurements were performed on samples with nanoparticles loads ranging from 0.005 to 5 wt%, and the temperature range of 25 to 70 °C. TEM analysis were performed on dried nanoparticles and the results showed the average mean diameter of CuO nanoparticles ranged from 10 to 50 nm. The results of DLS analysis confirmed the results of nanoparticles size obtained by TEM analysis in mentioned basefluids and Zeta-Potential tests exhibited the high stability of the nanoparticles in the basefluids environment. The results indicate that by adding tiny amount of CuO nanoparticles to basefluids, relative viscosity of nanofluid increases. By the increase in nanoparticles load higher than 0.1 wt% the effect of both nanoparticles mass fraction and temperature would be more tangible, while for nanoparticles mass fraction lower than 0.1 wt% no significant change in viscosity was observed. In addition, the results declare that viscosity of nanofluid remains constant at various applied shear rates indicating Newtonian behavior of nanofluid at various nanoparticles load and temperature. According to experimental data, it is also evident that with the increase in temperature, the value of relative dynamic viscosity decreases significantly. Also it is concluded that for CuO/ethanol nanofluid, more interfacial interaction is resulted that causes higher relative dynamic viscosity while for CuO/water lower interfacial interaction between nanoparticles surface and water molecules are resulted which leads to the lower values for this parameter. The results of this study implied that with increase the temperature from 25 to 70 °C at the condition where nanoparticles mass fraction was chosen to be 5 wt%, the value of dynamic viscosity of CuO/ethanol, CuO/deionized water, CuO/ethylene glycol declined 69%, 66%, and 65% respectively. Finally, a correlation was proposed for the relative dynamic viscosity of nanofluid based on the CuO nanoparticles mass fraction and temperature of the basefluid and nanoparticles.     

Flow and heat transfer in non-Newtonian nanofluids over porous surfaces

In the present study, heat transfer and fluid flow of a pseudo-plastic non-Newtonian nanofluid over permeable surface has been solved in the presence of injection and suction. Similarity solution method is utilized to convert the governing partial differential equations into ordinary differential equations, which then is solved numerically using Runge–Kutta–Fehlberg fourth–fifth order (RKF45) method. The Cu, CuO, TiO₂ and Al₂O₃ nanoparticles are considered in this study along with sodium carboxymethyl cellulose (CMC)/water as base fluid. Validation has been done with former numerical results. The influence of power-law index, volume fraction of nanoparticles, nanoparticles type and permeability parameter on nanofluid flow and heat transfer was investigated. The results of the study illustrated that the flow and heat transfer of non-Newtonian nanofluid in the presence of suction and injection has different behaviors. For injection and the impermeable plate, the non-Newtonian nanofluid shows a better heat transfer performance compared to Newtonian nanofluid. However, changing the type of nanoparticles has a more intense influence on heat transfer process during suction. It was also observed that in injection, contrary to the other two cases, the usage of non-Newtonian nanofluid can decrease heat transfer in all cases.