Monte Carlo simulations of grafted chains at interfaces

Simulations were carried out of the polymer-polymer chain interpenetration, diffusion, and adhesion of crosslinked polymers with dangling chain ends. Concentration profiles were determined for various polymer chain lengths and densities. The penetration depth was less than the radius of gyration of the polymer grafts or dangling ends and was a function of the packing density and the graft segment length. Limited chain mobility created a stable interfacial zone. © 1997 John Wiley & Sons, Inc. J Appl Polym Sci 64: 547–551, 1997     

Peracetic acid‐enhanced photocatalytic and sonophotocatalytic inactivation of E. coli in aqueous suspensions

BACKGROUND: Although chlorination is an effective and widely employed method of water disinfection, it suffers serious drawbacks such as the formation of toxic chlorinated by‐products. Therefore, other disinfection technologies have been researched and developed, including advanced oxidation. RESULTS: The efficacy of heterogeneous photocatalysis and sonophotocatalysis induced by UV‐A irradiation and low frequency (24–80 kHz) ultrasound irradiation in the presence of TiO₂ as the photocatalyst and peracetic acid (PAA) as an additional disinfectant to inactivate E. coli in sterile water was evaluated. PAA‐assisted UV‐A/TiO₂ photocatalysis generally leads to nearly complete E. coli inactivation in 10–20 min of contact time with the extent of inactivation depending on the photocatalyst type and loading (in the range 100–500 mg L^?1) and PAA concentration (in the range 0.5–2 mg L^?1). The simultaneous application of ultrasound and UV‐A irradiation in the presence of TiO₂ and PAA prompted further E. coli inactivation. CONCLUSIONS: The proposed advanced disinfection technology offers complete E. coli inactivation at short treatment times and low PAA doses. Copyright © 2010 Society of Chemical Industry     

Calculation of iodine value from measurements of fatty acid methyl esters of some oils: Comparison with the relevant American Oil Chemists Society method

A new calculation method for the determination of iodine value (IV) from measurements of fatty acid methyl esters is proposed. The method is based on the quantitative determination of fatty acid methyl esters of vegetable oils by capillary gas chromatography. IV is a measure of the number of double bonds in the unsaturated fatty acids in one gram of oil. The analytical methodology of its evaluation includes the use of rather health dangerous reagents, and for that reason is mostly avoided by laboratory analysts. A calculation procedure to determine the IV of oils from their fatty acid methyl ester composition is in use based on the American Oil Chemists’ Society (AOCS) method Cd 1c-85. A new calculation procedure for IV, based also on the evaluation of the fatty acid methyl esters of oils, was developed. The application of the proposed calculation methodology was checked with olive oil, corn oil, soybean oil, cottonseed oil, and sunflower seed oil. The proposed calculation gave results in better agreement with the Wijs method than with the relevant AOCS method.     

THE EFFECT OF TEMPERATURE TREATMENT ON PENETRANT TRANSPORT IN COAL

The macromolecular structure of coals thermally treated at 35^°C, 100^°C and 150^°C was investigated by dynamic penetrant transport in thin coal sections. The effects of temperature, carbon content in coal, and penetrant type on the transport mechanism were investigated. Dynamic swelling studies showed that penetrant transport into coal is a function of the average molecular weight between crosslinks, M_c. The penetrant transport mechanism at low activity is Fickian diffusion. The transport mechanism deviates from Fickian diffusion to anomalous transport, when the carbon content in coal and penetrant activity increase. Variations of the diffusion coefficients and relaxation constants were determined using a diffusion/relaxation coupled model.     

Optimization‐based framework for computer‐aided molecular design

A new framework to automate, augment, and accelerate steps in computer‐aided molecular design is presented. The problem is tackled in three stages: (1) composition design, (2) structure determination, and (3) extended design. Composition identification and structure determination are decoupled to achieve computational efficiency. Using approximate group‐contribution methods in the first stage, molecular compositions that fit design targets are identified. In the second stage, isomer structures of solution compositions are determined systematically, and structure‐based property corrections are used to refine the solution pool. In the final stage, the design is extended beyond the scope of group‐contribution methods by using problem‐specific property models. At each design stage, novel optimization models and graph theoretic algorithms generate a large and diverse pool of candidates using an assortment of property models. The wide applicability and computational efficiency of the proposed methodology are illustrated through three case studies. © 2013 American Institute of Chemical Engineers AIChE J, 59: 3686–3701, 2013     

Management scenarios for olive oil mill waste based on characterization and leaching tests

BACKGROUND: Olive oil mill waste is a serious environmental problem in the Mediterranean basin given its particular characteristics of high organic content, seasonal and localized generation, and the type of processing involved. RESULTS: Olive mill waste from a three‐phase mill was characterized by means of total analysis, availability and mobility of the pollutants in order to help the decision‐maker about possible options for its valorization and/or disposal. Water content, loss of ignition, total organic carbon, phenol index and metals concentrations were measured to fully characterize the waste. Three leaching tests (NEN 7341, EN 12457 and UNE CEN‐TS 15364 EX) were carried out to evaluate the environmental hazard of the waste material and the leachates were characterized with respect to electric conductivity, pH, heavy metals, anions and organic pollutants (phenol index and total organic carbon) according to European waste directives. The results were compared with EU regulations for inert, non‐hazardous and hazardous waste disposal. CONCLUSION: It was found that not only organic parameters must be taken into account concerning the fate of this waste material, but also the mobility of heavy metals and anions should be studied. Furthermore, stabilization/solidification processes are recommended before landfill disposal of this kind of agro‐waste material. Copyright © 2011 Society of Chemical Industry     

Observations on the estimation of scavenging activity of phenolic compounds using rapid 1,1-diphenyl-2-picrylhydrazyl (DPPH<Superscript>•</Superscript>) tests

Rapid 1,1-diphenyl-2-picrylhydrazyl (DPPH^•) tests are often applied to classify the scavenging activity of phenolic compounds (AH). Published analytical protocols differ in more than one experimental condition, and results for the relative order or magnitude of activity are often contradictory. In this work, parameters such as duration of test, [AH]/[DPPH^•] molar ratio, and solvent effects were examined and discussed. The test duration and the value of the [AH]/[DPPH^•] ratio did not influence the order of activity among tested antioxidants. Ethanol, commonly used as solvent in such tests, was compared with acetonitrile and tert-butyl alcohol. Solvent properties such as the ability to form hydrogen bonds with the AH seem to influence the level of the relative activity (%RSA). Higher %RSA values were observed in ethanol. The activity of the most polar compounds was affected the most, and in some cases (caffeic, dihydrocaffeic, and rosmarinic acids) the order of activity was changed owing to different kinetics. Standardization of the analytical protocol should include a 20-min reaction period and a molar ratio that permits attainment of a 60–80% RSA value for the most potent antioxidant. Solvent choice is critical for classifying activity. Safe classification can be based only on results from kinetic studies.     

Steady state multiplicity depending on coalescence in liquid—liquid continuous stirred reactors with reaction in the dispersed phase

The influence of drop coalescence and breakup on the existence of multiple steady states is studied for a two-phase stirred isothermal reactor where the chemical reaction in the d?ispersed phase obeys the rate expression ? r = kC/(1 + KC)². The random coalescence model developed by Curl was simulated using a modified Spielman and Levenspiel Monte Carlo technique.For certain range of the coalescence rate, Damköhler number, and dimensionless feed concentration, multiple steady states have been investigated.A special case has also been considered wherein the existence of multiple steady states for finite values of the coalescence rate is contrasted to the unique steady state solution for an infinite coalescence rate.