Development of a QSPR correlation for the parachor of 1,3-dialkyl imidazolium based ionic liquids

Ionic liquids have received significant interest from both academia and industry for a wide range of applications which often requires knowledge of their thermophysical properties. Quantitative structure-property relationship correlations and group contribution methods for thermophysical properties of ionic liquids are a basic necessity for the development of computer aided molecular design approaches for these liquids and subsequently offer the potential for designing an ionic liquid having a desirable set of thermophysical properties. However, the limited availability of experimental thermophysical data and their quality have prevented the development of such tools. Based on previously reported experimental surface tension data, a correlation of the parachors with the molar volume of the ionic liquids has been developed. The predicted parachor values have been shown to be in good agreement with the experimental data. A maximum deviation of

COD removal from textile industry effluent: pilot plant studies

This work involved the treatment of industrial waste water from a nylon carpet printing plant. As dyeing of nylon is particularly difficult, acid dyes, fixing agents, thickeners, finishing agents, are required for successful colouration and cause major problems with the plant's effluent disposal in terms of chemical oxygen demand (COD). Granular activated carbon (GAC) Filtrasorb 400 was used to treat a simulated process plant effluent containing all the pollutants. Equilibrium isotherm experiments were established and experimental data obtained showed good empirical correlation with Langmuir isotherm theory. Column experimental data, in terms of COD were correlated using the bed depth service time (BDST) model. Solid phase loading in the columns were found to approach that in equilibrium studies indicating an efficient use of adsorbent. The results from the BDST model were then used to design a pilot adsorption rig at the plant. The performance of the pilot plant column were accurately predicted by scale-up from the bench scale columns. (C) 2001 Elsevier Science BN. All rights reserved.

The Y-procedure: How to extract the chemical transformation rate from reaction-diffusion data with no assumption on the kinetic model

The paper presents a new method to extract the chemical transformation rate from reaction–diffusion data with no assumption on the kinetic model (“kinetic model-free procedure”). It is a new non-steady-state kinetic characterization procedure for heterogeneous catalysts. The mathematical foundation of the Y-procedure is a Laplace-domain analysis of the two inert zones in a TZTR followed by transposition to the Fourier domain. When combined with time discretization and filtering the Y-procedure leads to an efficient practical method for reconstructing the concentration and reaction rate in the active zone. Using the Y-procedure the concentration and reaction rate of a non-steady state catalytic process can be determined without any pre-assumption regarding the type of kinetic dependence. The Y-procedure is the basis for advanced software for non-steady state kinetic data interpretation. The Y-procedure can be used to relate changes in the catalytic reaction rate and kinetic parameters to changes in the surface composition (storage) of a catalyst.

Mass transfer correlation in flotation of palm oil by colloidal gas aphrons

Colloidal gas aphrons (CGAs) are micron-sized bubbles, which are produced by stirring a dilute surfactant solution at a high speed. In this work, CGAs have been used to clarify oily wastewater by flotation technique. The CGAs sparging rate was a critical factor that governed the efficiency of the process. A model for the determination of the mass transfer coefficient is also developed for the purpose of process design.

Thermophysical Properties of Amino Acid-Based Ionic Liquids

Ionic liquids (ILs) having either cations or anions derived from naturally occurring amino acids have been synthesized and characterized as amino acid-based ionic liquids (AAILs) In this work, the experimental measurements of the temperature dependence or density. viscosity, heat capacity, and thermal conductivity of several AAILs, namely, tributylmethylammonium serinate ([N-444][Ser], tributylmethylammonium taurmate ([N-444][Tau]) tributylmethylammonium lysinate a [N-444][ Lys]), tributylmethylammonium threonate ([N-444][Thr]), tetrabutylphosphonium serinate ([P-4444][Ser]), tetrabutylphosphonium taurmate ([P-4444][Tau]), tetrabutylphosphonium lysinate ([P-4444][Lys]), tetrabutylphosphonium threonate P-4444 Thr tetrabutylphosphonium prolinate P-4444 ((Pro(), tetrabutylphosphonium valinate ([P-4444][Val]), and tetrabutylphosphonium cysteinate ([P-4444][Cys]), are presented The influence of cations and anions on studied properties is discussed. On the basis of experimental data. the QSPR (quantitative structure property relationship) correlations and group contribution methods for thermophysical properties of AAILs have been developed, which form the basis for the development of the computer-aided molecular design (CAMD) of AAILs It has also been demonstrated that that the predictive data obtained by con elation methods ale in good agreement with the experimental data The correlations developed, herein. can thus be used to evaluate the studied thermophysical properties of AAILs for use in process design or in the CAMD of new AAILs

Design of a salisbury screen absorber using frequency selective surfaces to improve bandwidth and angular stability performance

A new design method that greatly enhances the reflectivity bandwidth and angular stability beyond what is possible with a simple Salisbury screen is described. The performance improvement is obtained from a frequency selective surface (FSS) which is sandwiched between the outermost 377 Ω/square resistive sheet and the ground plane. This is designed to generate additional reflection nulls at two predetermined frequencies by selecting the size of the two unequal length printed dipoles in each unit cell. A multiband Salisbury screen is realised by adjusting the reflection phase of the FSS to position one null above and the other below the inherent absorption band of the structure. Alternatively by incorporating resistive elements midway on the dipoles, it is shown that the three absorption bands can be merged to create a structure with a −10 dB reflectivity bandwidth which is 52% larger and relatively insensitive to incident angle compared to a classical Salisbury screen having the same thickness. CST Microwave Studio was used to optimise the reflectivity performance and simulate the radar backscatter from the structure. The numerical results are shown to be in close agreement with bistatic measurements for incident angles up to 40° over the frequency range 5.4−18 GHz.

Single-phase fluid flow distribution and heat transfer in microstructured reactors

Single-phase microreactors and micro-heat-exchangers have been widely used in industrial and scientific applications over the last decade. In several cases, operation of microreactors has shown that their expected efficiency cannot be reached either due to non-uniform distribution of reactants between different channels or due to flow maldistribution between individual microreactors working in parallel. The latter problem can result in substantial temperature deviations between different microreactors resulting in thermal run away which could arise from an exothermicreaction. Thus advances in the understanding of heat transfer and fluid flow distribution continue to be crucial in achieving improved performance, efficiency and safety in microstructured reactors used for different applications. This paper presents a review of the experimental and numerical results on fluid flow distribution, heat transfer and combination thereof, available in the open literature. Heat transfer in microchannels can be suitably described by standard theory and correlations, but scaling effects (entrance effects, conjugate heat transfer, viscous heating, and temperature-dependent properties) have often to be accounted for in microsystems. Experiments with single channels are in good agreement with predictions from the published correlations. The accuracy of multichannel experiments is lower due to flow maldistribution. Special attention is devoted to theoretical and experimental studies on the effect of a flow maldistribution on the thermal and conversion response of catalytic microreactors. There view concludes with a set of design recommendations aimed at improving the reactor performance. (C) 2010 Elsevier Ltd. All rights reserved.

On Entropy-Based Molecular Descriptors: Statistical Analysis of Real and Synthetic Chemical Structures

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.

3D Analysis of Heat Transfer Intensification by Re-Entrance Flow Pin-Fins Microstructures with a Highly Thermal-Conductive Plate

Joule heat-induced hot-spot formation sets severe limits in the operation of continuous annular electrochromatography (CAEC), a new concept for preparative separation as an analog to analytical capillary electrochromatography (CEC). This may lead to eluent flow perturbance, even to boiling, which would massively weaken separation efficiency and may even hamper the stationary phase used for separation. For reasons of system integration and high-efficiency heat transfer, micro flow heat exchangers are considered with a separate coolant flow. A 3D numerical analysis of the heat transfer of water single-phase laminar flow in a square microchannel and different arrays of micro pin-fins was carried out using COMSOL Multiphysics. Several advanced materials with low electric conductivity and at the same time with high heat conductivity were put forward to be used in the CAEC system. As essential design point, it is proposed to constitute the micro heat exchanger from two different parts of the CAEC system, namely a microstructured pin-fins plate and a so-called conductive plate.

Physico-chemical properties of non-newtonian shear thickening diisopropyl-ethylammonium-based protic ionic liquids and their mixtures with water and acetonitrile

New protic ionic liquids (PILs) based on the diisopropyl-ethylammonium cation have been synthesized through a simple and atom-economic neutralization reaction between the diisopropyl-ethylamine and selected carboxylic acid. Densities and rheological properties were then measured for two original diisopropyl-ethylammonium-based protic ionic liquids (heptanoate and octanoate) at 298.15 K and atmospheric pressure. The effect of the presence of water or acetonitrile on the measured values was also examined over the whole composition range at 298.15 K and atmospheric pressure. From these values, excess properties were calculated and correlated by using a Redlich-Kister-type equation. Finally, a qualitative analysis of the evolution of studied properties with the alkyl chain length of the anion and with the presence or not of water (or acetonitrile) was performed. From this analysis, it appears that selected PILs and their mixtures with water or acetonitrile have a non-Newtonian shear thickening behavior, and the addition of water or acetonitrile on these PILs increases this phenomena by the formation of aggregates in these media.

Experimental validation of the performance of a microreactor for the high-throughput screening of catalytic coatings

In this paper, the results of computational fluid dynamics simulations of flow, temperature, and concentration distributions used in the design of a microreactor for the high-throughput screening of catalytic coatings (Mies et al., Chem. Eng. J. 2004, 101, 225) are compared with experimental data, and good agreement is obtained in all cases. The experimental results on flow distribution were obtained from laser Doppler anemometry measurements in the range of Reynolds numbers from 6 to 113. The measured flow nonuniformity in the separate reactor compartments was below 2%. The temperature distribution was obtained from thermocouple measurements. The temperature nonuniformity between the reactor compartments was below 3 K at a maximum heat production rate of 1.3 W in ethylene oxidation at 425 degrees C over CuO/Al2O3/Al coatings. With respect to concentration gradients, a deviation from the average rate of reaction of only 2.3% was obtained at realistic process conditions in the ethylene ammoxidation process over identical Co-ZSM-5 coatings in all reactor compartments. The cross talking noise between separate compartments does not exceed 0.1% when the reactor parts have a smooth surface finish. This illustrates the importance of ultraprecision machining of surfaces in microtechnology, when interfaces cannot be avoided.

Hydrodynamics and mixer-induced bubble formation in micro bubble columns with single and multiple-channels

A hydrodynamic characterization of an industrially used gas-liquid contacting microchannel. device is discussed, viz. the micro bubble column of IMM. Furthermore, similar characterization of a gas-liquid flow microchip of TU/e, with two tailored mixer designs, is used to solve fundamental issues on hydrodynamics, and therefore, to achieve further design and operating optimization of that chip and the IMM device. Flow pattern maps are presented in a dimensionless fashion for further predictions on new fluidic systems for optimum single-channel multiphase operation. Bubble formation was investigated in the two types of mixers and pinch-off and hydrodynamic decay mechanisms are observed. The impact of these mechanisms on bubble size, bubble size distributions, and on the corresponding flow patterns, i.e., the type of mixer design, can be decisive for the flow pattern map and thus, may be used to alter flow pattern maps. The bubble sizes and their distribution were improved for the tailored designs, i.e., smaller and more regular bubbles were generated. Finally, the impact of multi-channel distribution for gas and liquid flow is demonstrated. Intermediate flow patterns such as slug-annular flow, also found for single-phase operation, and the simultaneous coexistence of flow regimes are presented, with the latter providing evidence of flow maldistribution.

Optimization of heat transfer characteristics, flow distribution, and reaction processing for a microstructured reactor/heat-exchanger for optimal performance in platinum catalyzed ammonia oxidation

The present work is focused on the demonstration of the advantages of miniaturized reactor systems which are essential for processes where potential for considerable heat transfer intensification exists as well as for kinetic studies of highly exothermic reactions at near-isothermal conditions. The heat transfer characteristics of four different cross-flow designs of a microstructured reactor/heat-exchanger (MRHE) were studied by CFD simulation using ammonia oxidation on a platinum catalyst as a model reaction. An appropriate distribution of the nitrogen flow used as a coolant can decrease drastically the axial temperature gradient in the reaction channels. In case of a microreactor made of a highly conductive material, the temperature non-uniformity in the reactor is strongly dependent on the distance between the reaction and cooling channels. Appropriate design of a single periodic reactor/heat-exchanger unit, combined with a non-uniform inlet coolant distribution, reduces the temperature gradients in the complete reactor to less than 4degreesC, even at conditions corresponding to an adiabatic temperature rise of about 1400degreesC, which are generally not accessible in conventional reactors because of the danger of runaway reactions. To obtain the required coolant flow distribution, an optimization study was performed to acquire the particular geometry of the inlet and outlet chambers in the microreactor/heat-exchanger. The predicted temperature profiles are in good agreement with experimental data from temperature sensors located along the reactant and coolant flows. The results demonstrate the clear potential of microstructured devices as reliable instruments for kinetic research as well as for proper heat management in the case of highly exothermic reactions. (C) 2002 Elsevier Science B.V. All rights reserved.