Mass flow rate prediction of pressure–temperature-driven gas flows through micro/nanoscale channels

In this paper, we study mass flow rate of rarefied gas flow through micro/nanoscale channels under simultaneous thermal and pressure gradients using the direct simulation Monte Carlo (DSMC) method. We first compare our DSMC solutions for mass flow rate of pure temperature-driven flow with those of Boltzmann-Krook-Walender equation and Bhatnagar-Gross-Krook solutions. Then, we focus on pressure–temperature-driven flows. The effects of different parameters such as flow rarefaction, channel pressure ratio, wall temperature gradient and flow bulk temperature on the thermal mass flow rate of the pressure–temperature-driven flow are examined. Based on our analysis, we propose a correlated relation that expresses normalized mass flow rate increment due to thermal creep as a function of flow rarefaction, normalized wall temperature gradient and pressure ratio over a wide range of Knudsen number. We examine our predictive relation by simulation of pressure-driven flows under uniform wall heat flux (UWH) boundary condition. Walls under UWH condition have non-uniform temperature distribution, that is, thermal creep effects exist. Our investigation shows that developed analytical relation could predict mass flow rate of rarefied pressure-driven gas flows under UWH condition at early transition regime, that is, up to Knudsen numbers of 0.5.     

An Efficient Synthesis of 8-Hydroxy-6,7-dimethoxy-3-methylisocoumarin (6-O-methylreticulol)

An efficient synthesis of 8-hydroxy-6,7-dimethoxy-3-methylisocoumarin (6-O-methylreticulol), a metabolite of several fungal species possessing phosphodiesterase inhibitor, topoisomerase I inhibitor activities and antitumor efficacy, has been described. 3,4,5-Trimethoxyhomophthalic acid was refluxed with acetic anhydride in dry pyridine and the resulting 2,3,4-trimethoxy-6-(2-oxopropyl)benzoic acid was smoothly cyclodehydrated to 6,7,8-trimethoxy-3-methylisocoumarin using acetic anhydride. Regioselective demethylation of the latter yielded the 6-O-methylreticulol. __________ Published in Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1644–1648, November, 2005.     

Synthesis of 7,8-benzo-9-aza-4-oxabicyclo[3.3.1]nonan-3-ones by sequential ‘condensation–iodolactonization’ reactions of 1,1-bis(trimethylsilyloxy)ketene acetals with isoquinolines

Functionalized 7,8-benzo-9-aza-4-oxabicyclo[3.3.1]nonan-3-ones were prepared by regio- and diastereoselective condensation of 1,1-bis(silyloxy)ketene acetals with isoquinolinium salts and subsequent regioselective and stereospecific iodolactonization.     

Cyclic voltammetric studies of the redox behavior of iron(III)-vitamin B6 complex at carbon paste electrode

Electrochemical redox behavior of Fe-vit B₆ complex is investigated in HEPES buffer in the pH range 5.1–13.1 using cyclic voltammetry. Well-defined anodic and cathodic peaks are observed in the voltammograms at pH 13.1. At pH 8.0, only one cathodic peak and at pH 5.1, only one anodic peak are found. At all the pH values, the peak potential separation is much higher than that of a reversible electrochemical reaction. The peak current ratio (i _pa/i _pc) is less than unity and decreases with the scan rate. Published in Russian in Elektrokhimiya, 2006, Vol. 42, No. 6, pp. 691–697. The text was submitted by the authors in English.     

Intuitionistic fuzzy commutative hyper K-ideals

In this paper first we introduce the notion of intuitionistic fuzzy (weak)hyperK-ideals and also commutative hyperK-ideals of types 1–4 and by some examples we show that there are different notions. Then we obtain some relationships between these notions. Finally by given the notion of the product of two intuitionistic fuzzy commutative hyperK-ideals we give a Decomposition Theorem.     

3-D finite element modeling of laser cladding by powder injection: effects of laser pulse shaping on the process

This paper introduces a 3-D transient finite element model of laser cladding by powder injection to investigate the effects of laser pulse shaping on the process. The proposed model can predict the clad geometry as a function of time and process parameters including laser pulse shaping, travel velocity, laser pulse energy, powder jet geometry, and material properties. In the proposed strategy, the interaction between powder and melt pool is assumed to be decoupled and as a result, the melt pool boundary is first obtained in the absence of powder spray. Once the melt pool boundary is obtained, it is assumed that a layer of coating material is deposited on the intersection of the melt pool and powder stream in the absence of the laser beam in which its thickness is calculated based on the powder feedrate and elapsed time. The new melt pool boundary is then calculated by thermal analysis of the deposited powder layer, substrate and laser heat flux. The process is simulated for different laser pulse frequencies and energies. The results are presented and compared with experimental data. The quality of clad bead for different parameter sets is experimentally evaluated and shown as a function of effective powder deposition density and effective energy density. The comparisons show excellent agreement between the modeling and experimental results for cases in which a high quality clad bead is expected.     

Facile synthesis of bis(arylmethylidene)cycloalkanones mediated by lithium perchlorate under solvent-free conditions

Lithium perchlorate-mediated double crossed aldol condensations of a variety of aromatic aldehydes with cycloalkanones at room temperature in the presence of (trimethylsilyl)diethylamine and under solvent-free conditions are described. High to excellent yields of bis(arylmethylidene)cyclohexanones and bis(arylmethylidene)cyclopentanones are achieved within a few minutes in this facile one-pot procedure.     

Bridgehead Bicyclo[4.4.0]boron Heterocycles: A One‐Pot Four‐Component Synthesis of Dibenzo[e,i][1,3,7,2]oxadiazaborecin‐8(7H)‐ones

A one‐pot four‐component synthesis of 6‐aryl‐6H‐dibenzo[e,i][1,3,7,2]oxadiazaborecin‐8(7H)‐ones is described. Heating a mixture of isatoic anhydride and a benzylamine afforded the corresponding anthranilamide derivative, which was condensed with a 2‐hydroxybenzaldehyde and an arylboronic acid under solvent‐free conditions to produce bridgehead bicyclo[4.4.0]‐boron heterocycles in good to excellent yields. Single‐crystal X‐ray analysis conclusively confirms the structures of the obtained bridgehead bicyclic 6–6 heterocyclic compounds.     

Theoretical calculation and prediction for experimental design to obtain spin crossover complexes

DFT methods were utilized to study SCO complexes. [Fe(2btz)₂(NCX)₂] (2btz = 2,2′‐bithiazoline, X = S ( 1 ) and Se ( 2 )), [Fe(phen)₂(NCX)₂] (phen = 1,10‐phenantroline, X = S ( 3 ) and Se ( 4 )), and [Fe(bpy)₂(NCS)₂] ( 5 ) (bpy = 2,2′‐bipyridine) compounds, which have experimentally shown SCO behavior, were calculated. B3LYP, B3LYP*, OPBE, and OLYP with 6‐31G* and 6‐311 + G** basis sets were employed to calculate the ΔE_HS/LS energy gap as a clue to find complexes with SCO behavior. It is found that calculated result by B3LYP* with c₃ = 0.14 and OPBE methods and 6‐31G* basis set are in agreement with experimentally observed SCO complexes. Then, newly designed Fe(N‐N)₂(X)₂ complexes, where N‐N are bidentate nitrogen donor chelating ligands and X= SCN^‐, SeCN^‐, Cl^‐, Br^‐, I^‐, were chosen to see their potential to be SCO compounds. ΔE_HS/LS for potential SCO complexes are estimated from 0.8 to 6.5 kcal/mol in B3LYP* and 0.6–5.7 kcal/mol in OPBE. These calculations suggest [Fe(bpy)₂(NCSe)₂], [Fe(5dmbpy)₂(NCS)₂], and [Fe(3‐BrPhen)₂(NCSe)₂] compounds have the ability to show SCO behavior. © 2016 Wiley Periodicals, Inc.