Semiempirical calculations of ground state properties and rotational barriers in conjugated ethylenes

Ground state properties of methyl-2-carbomethoxy-3-dimethylaminoacrylate 4, and methyl-2-carbomethoxy-3-(1-aziridino) acrylate 5 were calculated by semiempirical methods and found to be in good agreement with the experiment. Barriers to rotation about the CC double bond and the C-N single bond were also calculated, allowing for structure relaxation in the transition state. A comparison of the calculated and experimental barriers to rotation shows good agreement for the rotation about the C-N bond and poor agreement for the rotation about the CC bond. This discrepancy is explained in terms of solvent stabilization of the polar transition state.     

Adsorption of cinnabarinic acid from culture fluid with magnetic microbeads

In this study, antimicrobial pigment cinnabarinic acid (CA) was produced from Pycnoporus cinnabarinus in laboratory‐scale batch cultures. Magnetic poly(ethylene glycol dimethacrylate‐N‐methacryloyl‐l‐tryptophan methyl ester) [m‐poly(EGDMA‐MATrp)] beads (average diameter = 53–103 µm) were synthesized by copolymerizing of N‐methacryloyl‐l‐tryptophan methyl ester (MATrp) with ethylene glycol dimethacrylate (EGDMA) in the presence of magnetite (Fe₃O₄) and used for the adsorption of CA. The m‐poly(EGDMA‐MATrp) beads were characterized by N₂ adsorption/desorption isotherms (Brunauer Emmet Teller), X‐ray photoelecron spectroscopy, scanning electron microscopy, infrared spectroscopy, thermal gravimetric analysis, electron spin resonance and swelling studies. The efficiency of m‐poly(EGDMA‐MATrp) beads for separation of CA from culture fluid was evaluated. The effects of pH, initial concentration, contact time and temperature on adsorption were analyzed. The maximum CA adsorption capacity of the m‐poly(EGDMA‐MATrp) beads was 272.9 mg g⁻¹ at pH 7.0, 25 °C. All the isotherm data can be fitted with the Langmuir, Freundlich and Dubinin–Radushkevich isotherm models. The adsorption process obeyed pseudo‐second‐order kinetic model. Thermodynamic parameters ΔH = 5.056 kJ mol⁻¹, ΔS = 52.44 J K⁻¹ mol⁻¹ and ΔG = −9.424 kJ mol−¹ to ‐11.27 kJ mol−¹ with the rise in temperature from 4 to 40 °C indicated that the adsorption process was endothermic and spontaneous. Copyright © 2015 John Wiley & Sons, Ltd.     

Determination of surface heat transfer coefficients from measured temperature data for spherical and cylindrical bodies during cooling

In this paper which is a combination of the methodological and experimental aspects, models were developed for determining surface heat transfer coefficients for spherical and cylindrical bodies from their center temperature measurements during forced-cooling. Experiments involved the cooling of the individual spherical and cylindrical products as test samples in the air flow. The cooling parameters in terms of the cooling coefficients and lag factors were also determined to use in the present models. The results show that the surface heat transfer coefficients of the individual spherical and cylindrical products increased with an increase in the flow velocities from 1 to 2 m/s. It can be concluded that the present models have the capabilities of determining the surface heat transfer coefficients for spherical and cylindrical bodies with a single transient experiment.     

Efficient approaches for furnace loading of cylindrical parts

This paper addresses the heat treatment operation in a manufacturing plant that produces different types of cylindrical parts. The immediate prior process to heat treatment is furnace-loading, where parts are loaded into baskets. The furnace-loading process is complex and involves issues relating to geometry, and heterogeneity in the parts and in their processing requirements. Currently, furnace-loading is accomplished by operator ingenuity; consequently, the parts loaded in heat treatment often do not use furnace capacity adequately. Efficiency in furnace operation can be achieved by improving basket utilization, which is determined by the furnace-loading process. This paper describes the development of integer and mixed integer LP models for 3D loading of cylindrical parts into furnace baskets. The models consider the exact location of parts to be loaded on the basket and incorporate three models with different objectives; the first addresses the nesting of parts within one another, the second addresses the number of basket layers used, and the third addresses the number of baskets used.