An accurate expression for radial distribution function of the Lennard-Jones fluid

A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temperature, and density. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by molecular dynamics calculations, and then expressed as functions of reduced distance, temperature and density. This expression, having a total of 65 constants, reproduces the RDF data with an average root-mean-squared deviation of 0.0152 for the range of state variables of 0.5  T^*  5.1 and 0.35  ρ^*  1.1 (T^*=kT/ε and ρ^* = ρσ³ are reduced temperature and density, respectively). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the molecular dynamics simulations.     

Calculation of the viscosity of binary liquids at various temperatures using Jouyban-Acree model

Applicability of the Jouyban-Acree model for calculating absolute viscosity of binary liquid mixtures with respect to temperature and mixture composition is proposed. The correlation ability of the model is evaluated by employing viscosity data of 143 various aqueous and non-aqueous liquid mixtures at various temperatures collected from the literature. The results show that the model is able to correlate the data with an overall percentage deviation (PD) of 1.9+/-2.5%. In order to test the prediction capability of the model, three experimental viscosities from the highest and lowest temperatures along with the viscosities of neat liquids at all temperatures have been employed to train the model, then the viscosity values at other mixture compositions and temperatures were predicted and the overall PD obtained is 2.6+/-4.0%.     

Chemical composition and antimicrobial activity of the essential oils of Ferula latisecta and Mozaffariania insignis from Iran

The hydrodistilled oils from the aerial parts of Ferula latisecta and Mozaffariania insignis, which is endemic to Iran, were analyzed by GC and GC/MS. (Z)-Ocimenone (32.4%), (E)-ocimenone (20.3%), and cis-pinocarvone (11.4%) were the main components among the 22 constituents characterized in the oil of F. latisecta, representing 87.7% of the total components detected. Twenty-five compounds were identified in the oil of M. insignis, representing 99.0% of the total oil, with octyl acetate (41.1%), β-pinene (30.3%), and α-pinene (23.9%) as the main constituents. The essential oils were examined for their potential antimicrobial activities. Published in Khimiya Prirodnykh Soedinenii, No. 6, pp. 561–563, November–December, 2006.     

Immobilized copper(II) on nitrogen‐rich polymer‐entrapped Fe3O4 nanoparticles: a highly loaded and magnetically recoverable catalyst for aqueous click chemistry

A heterogeneous magnetic copper catalyst was prepared via anchoring of copper sulfate onto multi‐layered poly(2‐dimethylaminoethyl acrylamide)‐coated magnetic nanoparticles and was characterized using various techniques. The catalyst was found to be active, effective and selective for one‐pot three‐component reaction of alkyl halide, sodium azide and alkyne, known as copper‐catalyzed click synthesis of 1,2,3‐triazoles. As little as 0.3 mol% of catalyst was found to be effective under the optimum conditions. The catalyst could also be recycled and reused up to seven times without significant loss of activity. Thermal stability, high loading level of copper on catalyst, broad diversity of alkyl/benzyl/allyl bromide/chloride and alkyl/aryl terminal alkynes without isolation of azide intermediate, and good to excellent yields of products make this procedure highly economical. Copyright © 2015 John Wiley & Sons, Ltd.     

Ultrasound assisted syntheses of a nano-structured two-dimensional mixed-ligand cadmium(II) coordination polymer and direct thermolyses for the preparation of cadmium(II) oxide nanoparticles

A nano-sized mixed-ligand Cd(II) coordination polymer, {[Cd(bpa)(4,4′-bipy)₂(H₂O)₂](ClO₄)₂}_n (1); bpa = trans-1,2-bis(4-pyridyl)ethane and 4,4′-bipy = 4,4′-bipyridine, has been synthesized by a sonochemical method and characterized by IR and ¹H NMR spectroscopy. Compound 1 grows in one dimension by two different bridging ligands, 4,4′-bipy and bpa. The thermal stability of compound 1 in the bulk form and nano-sized was studied by thermogravimetric (TG) and differential thermal analysis (DTA). The crystallinity of this compound was studied by X-ray powder diffraction and compared with an XRD simulation of the single crystal data. CdO nanoparticles were obtained by direct calcination at 500 °C and decomposition in oleic acid at 200 °C of the nano-sized compound 1. The obtained cadmium(II) oxide nano-particles were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM).     

Synthesis and application of a novel solid-phase microextraction adsorbent: Hollow fiber supported carbon nanotube reinforced sol–gel for determination of phenobarbital

A novel solid-phase microextraction technique using a hollow fiber-supported sol–gel combined with multi-walled carbon nanotubes was employed in the determination of phenobarbital in wastewater. In this new technique, a silica-based, organic–inorganic polymer containing functionalized multi-walled carbon nanotubes (MWCNTs) was prepared with sol–gel technology via the reaction of tetraethylorthosilicate (TEOS) with an acidic catalyst (HCl). This sol was injected into a polypropylene hollow fiber segment for in situ gelation. This device operated in direct immersion sampling mode. The experimental setup is simple and affordable, and the device is disposable, so there is no risk of cross-contamination or carry-over. Parameters affecting extraction such as pH of the aqueous solution, ageing and extraction times, aqueous sample volume, agitation speed and carbon nanotube amount were optimized. Linearity was observed over a range of 0.50–5000 ng mL⁻¹, with an estimation coefficient (r²) higher than 0.982. The limit of detection (LOD) was 0.32 ng mL⁻¹ (n = 5), and repeatability (RSD% = 2.9) was from the average of three levels of analyte concentrations (1, 1000 and 4500 ng mL⁻¹) with three replicates for each within a single day. Finally, a pre-concentration factor of 2100 was obtained for phenobarbital.     

One‐Step Synthesis of Aromatic Terminal Alkynes from Their Corresponding Ketones under Microwave Irradiation

One‐step microwave‐assisted synthesis of phenylacetylenes 2a–j from the corresponding ketones 1a–j in the presence of a new reagent, PCl₅–pyridine, is described. The reaction is carried out under a simple operational and experimental procedure, avoiding the use of the complicated and harsh multistep reaction.     

Novel polyimides obtained from a new aromatic diamine (BAPO) containing pyridine and 1,3,4‐oxadiazole moieties for removal of Co(II) and Ni(II) ions

Novel, thermally stable polyimides (PIs) containing a 1,3,4‐oxadiazole and pyridine moieties based on a new aromatic diamine 2,5‐bis‐(aminopyridine‐2‐yl)‐1,3,4‐oxadiazole, BAPO, were synthesized. The prepared polymers were soluble in dimethysulfoxide (DMSO) and concentrated sulfuric acid at room temperature as well as in polar and aprotic solvents, such as, N‐methylpyrrolidone (NMP) and N,N‐dimethylacetamide (DMAc) at elevated temperature. Thermal behaviors of the PIs were studied by thermogravimetric analysis/dynamic thermal analysis (TGA‐DTA) and differential scanning calorimetry (DSC). The inherent viscosities of the PI solutions were in the range of 0.38–0.61 dl/g (in DMSO with a concentration of 0.125 g/dl at 25 ± 0.5°C). The removal of Co(II) and Ni(II) ions from aqueous solutions was performed using polymer 6, which was obtained from BAPO and 3,3′,4,4′‐benzophenonetetracarboxylic dianhydride (BTDA). The maximum adsorption capacity was observed for Co(II) ion at pH = 7.0 (110.4 mg g^?1, 1.87 mmol g^?1). Copyright © 2015 John Wiley & Sons, Ltd.     

H<Subscript>3</Subscript>PW<Subscript>12</Subscript>O<Subscript>40</Subscript>-catalyzed one-pot synthesis of <Emphasis Type="Italic">bis</Emphasis>(indole) derivatives under silent and ultrasonic irradiation conditions in aqueous media

A convenient and direct approach has been developed for the preparation of bis(indole) derivatives by one-pot four-component condensing of indole, aldehydes and active methylene compounds in the presence of 12-tungstophosphoric acid in aqueous media under silent and ultrasound methods. The remarkable advantages are the simplicity of the experimental procedures, short reaction times and high yields with the green aspects by avoiding toxic catalysts and solvents.