Studies on coarsening of microdomains in binary polymer mixtures by Lattice Boltzmann methods

An improved free energy approach Lattice Boltzmann model(LBM) is proposed by introducing a forcing term instead of the pressure tensor. This model can reach the proper thermodynamic equilibrium after enough simulation time. On the basis of this model, the phase separation in binary polymer mixtures is studied by applying a Flory-Huggins-type free energy. The numerical results show good agreement with the analytic coexistence curve. This model can also be used to study the coarsening of microdomains in binary polymer mixtures at the early and intermediate stages.

Dry mixing of spice powders - investigation of effect of powder properties on mixture quality of binary powder mixtures

Dry mixing of binary food powders was conducted in a 2L lab-scale paddle mixer. Different types of food powders such as paprika, oregano, black pepper, onion powder and salt were used for the studies. A novel method based on a digital colour imaging system (DCI) was developed to measure the mixture quality (MQ) of binary food powder mixtures. The salt conductivity method was also used as an alternative method to measure the MQ. In the first part of the study the DCI method was developed and it showed potential for assessing MQ of binary powder mixes provided there was huge colour difference between the powders. In the second and third part of the study the effect of composition, water content, particle size and bulk density on MQ was studied. Flowability of powders at various moisture contents was also investigated. The mixing behaviour was assessed using coefficient of variation. Results showed that water content and composition influence the mixing behavior of powders. Good mixing was observed up to size ratios of 4.45 and at higher ratios MQ disimproved. The bulk density had a larger influence on the MQ. In the final study the MQ evaluation of binary and ternary powder mixtures was compared by using two methods – salt conductivity method and DCI method. Two binary food and two quaternary food powder mixtures with different coloured ingredients were studied. Overall results showed that DCI method has a potential for use by industries and it can analyse powder mixtures with components that have differences in colour and that are not segregating in nature.

Interfacial Properties of LiTFSI and LiPF6-Based Electrolytes in Binary and Ternary Mixtures of Alkylcarbonates on Graphite Electrodes and Celgard Separator

For a better understanding of the adsorption behavior of alkylcarbonate-based electrolytes on graphite electrodes and Celgard separator for Li-ion batteries applications, the interface parameters are determined by contact angle and surface tension measurements. The correlation between these parameters and chemical compositions made of alkyl carbonate with a varying nature of lithium salts (LiPF6 and LiTFSI) and volume fractions of binary and ternary mixtures containing propylene carbonate (PC), ethylene carbonate (EC), and dimethyl carbonate (DMC) is investigated. From the obtained contact angle and surface tension (?L) values for each liquid, the dispersive and polar components of the surface tension (?Ld and ?Lp) of the electrolyte and interfacial free energy between the solid and liquid (?SL) were then calculated using the Young’s equation. The variation of contact angle (?) and the surface tension, as well as the work of adhesion (WA) of binary PC/DMC mixtures on PP, PE, and PET model surfaces were also measured and commented as function of volume fraction of PC in DMC. Finally, the Zisman’s critical surface tension (?C) for studied surfaces was then obtained showing positives slopes of cos ? versus ?L. This behavior is explained by a relative higher adsorption of alkylcarbonates to the hydrogenated supports or graphite. These results are decisive to understand the performance of electrolyte/electrode material/separator interfaces in lithium-ion battery devices.

Cytotoxic assessment of the regulated, co-existing mycotoxins aflatoxin B1, fumonisin B1 and ochratoxin, in single, binary and tertiary mixtures

Aflatoxin B1 (AFB1), ochratoxin A (OTA) and fumonisin B1 (FB1) are contaminants which have been shown to regularly co-occur in a range of foods. However, only a small number of studies have evaluated the interactive effect of binary and tertiary mycotoxins. The present study evaluated the effects of low levels of each mycotoxin in combination at their EU regulatory limits. Toxic effect with respect to cell viability was measured by MTT and neutral red assays, assessing mitochondria and lysosome integrities respectively. Individual toxicity showed that OTA (10 μg/ml) was the most cytotoxic mycotoxin in all three cell lines studied (caco-2, MDBK and raw 264.7). Binary combinations were cytotoxic to the MDBK cell line in the order [OTA/FB1] > [AFB1/FB1] > [AFB1/OTA], whilst all effects observed were classified as being additive. Tertiary combinations of AFB1, FB1 and OTA at the EU regulatory limits were tested and not found to exhibit measurable cytotoxicity in MDBK, caco-2 or raw 264.7 cells. However by increasing these concentrations above the legal limits to OTA (3 μg/ml), FB1 (8 μg/ml) and AFB1 (1.28 μg/ml), cytotoxicity was observed with up to 26% reduction in cell viability and synergistic effects were evident with regard to mitochondrial integrity. © 2014 Elsevier Ltd. All rights reserved.

Evolution of Goldstone mode in binary condensate mixtures

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Comparison of Lattice-Fluid Binary Parameters For Mixtures and Block Copolymers

The aim of this report is to discuss the method of determination of lattice-fluid binary interaction parameters by comparing well characterized immiscible blends and block copolymers of poly(methyl methacrylate) (PMMA) and poly(ϵ−caprolactone) (PCL). Experimental pressure-volume-temperature (PVT) data in the liquid state were correlated with the Sanchez—Lacombe (SL) equation of state with the scaling parameters for mixtures and copolymers obtained through combination rules of the characteristic parameters for the pure homopolymers. The lattice-fluid binary parameters for energy and volume were higher than those of block copolymers implying that the copolymers were more compatible due to the chemical links between the blocks. Therefore, a common parameter cannot account for both homopolymer blend and block copolymer phase behaviors based on current theory. As we were able to adjust all data of the mixtures with a single set of lattice-binary parameters and all data of the block copolymers with another single set we can conclude that both parameters did not depend on the composition for this system. This characteristic, plus the fact that the additivity law of specific volumes can be suitably applied for this system, allowed us to model the behavior of the immiscible blend with the SL equation of state. In addition, a discussion on the relationship between lattice-fluid binary parameters and the Flory–Huggins interaction parameter obtained from Leibler's theory is presented.

Carbon Dioxide Uptake from Natural Gas by Binary Ionic Liquid-Water mixtures

Carbon dioxide solubility in a set of carboxylate ionic liquids formulated with stoicheiometric amounts of water is found to be significantly higher than for other ionic liquids previously reported. This is due to synergistic chemical and physical absorption. The formulated ionic liquid/water mixtures show greatly enhanced carbon dioxide solubility relative to both anhydrous ionic liquids and aqueous ionic liquid solutions, and are competitive with commercial chemical absorbers, such as activated N-methyldiethanolamine or monoethanolamine.

Combustion and Thermal Decomposition of a Binary Oxidiser System: Ammonium Perchlorate-Potassium Perchlorate

Combustion behaviour of ammonium perchlorate-potassium perchlorate pellets is studied using Crawford strand burners. At low concentrations of potassium perchlorate (up to 30 percent potassium perchlorate) the burning rate of ammonium perchlorate-potassium perchlorate condensed mixtures increases with potassium perchlorate content. Above 40 percent potassium perchlorate content, combustion sustenance becomes difficult. Decomposition products of ammonium perchlorate sensitize the melting and subsequent decomposition of potassium perchlorate. The results are explained in terms of the melt layer thickness, flame temperature and the resultant surface temperature, and heat wave penetration into the solid. The study suggests the importance of melt layer on the burning surface in the deflagration behaviour of ammonium perchlorate-potassium perchlorate condensed mixtures

Water-ethanol mixtures by molecular dynamics and x-ray Compton scattering

Water-ethanol mixtures are commonly used in industry and house holds. However, quite surprisingly their molecular-level structure is still not completely understood. In particular, there is evidence that the local intermolecular geometries depend significantly on the concentration. The aim of this study was to gain information on the molecular-level structures of water-ethanol mixtures by two computational methods. The methods are classical molecular dynamics (MD), where the movement of molecules can be studied, and x-ray Compton scattering, in which the scattering cross section is sensitive to the electron momentum density. Firstly, the water-ethanol mixtures were studied with MD simulations, with the mixture concentration ranging from 0 to 100%. For the simulations well-established force fields were used for the water and ethanol molecules (TIP4P and OPLS-AA, respectively). Moreover, two models were used for ethanol, rigid and non-rigid. In the rigid model the intramolecular bond lengths are fixed, whereas in the non-rigid model the lengths are determined by harmonic potentials. Secondly, mixtures with three different concentrations employing both ethanol models were studied by calculating the experimentally observable x-ray quantity, the Compton profile. In the MD simulations a slight underestimation in the density was observed as compared to experiment. Furthermore, a positive excess of hydrogen bonding with water molecules and a negative one with ethanol was quantified. Also, the mixture was found more structured when the ethanol concentration was higher. Negligible differences in the results were found between the two ethanol models. In contrast, in the Compton scattering results a notable difference between the ethanol models was observed. For the rigid model the Compton profiles were similar for all the concentrations, but for the non-rigid model they were distinct. This leads to two possibilities of how the mixing occurs. Either the mixing is similar in all concentrations (as suggested by the rigid model) or the mixing changes for different concentrations (as suggested by the non-rigid model). Either way, this study shows that the choice of the force field is essential in the microscopic structure formation in the MD simulations. When the sources of uncertainty in the calculated Compton profiles were analyzed, it was found that more statistics needs to be collected to reduce the statistical uncertainty in the final results. The obtained Compton scattering results can be considered somewhat preliminary, but clearly indicative of the behaviour of the water-ethanol mixtures when the force field is modified. The next step is to collect more statistics and compare the results with experimental data to decide which ethanol model describes the mixture better. This way, valuable information on the microscopic structure of water-ethanol mixtures can be found. In addition, information on the force fields in the MD simulations and on the ability of the MD simulations to reproduce the microscopic structure of binary liquids is obtained.

Critical point phenomena in the electrical resistivity of binary liquid systems: Cs2 + CH3CN and CS2 + CH3NO2

Electrical resistance measurements are reported on the binary liquid mixtures CS2 + CH3CN and CS2 + CH3NO2 with special reference to the critical region. Impurity conduction seems to be the dominant mechanism for charge transport. For the liquid mixture filled at the critical composition, the resistance of the system aboveT c follows the relationR=R c−A(T−T c) b withb=0·6±0·1. BelowT c the conductivities of the two phases obey a relation σ2−σ1=B(T c−T)β with β=0·34±0·02, the exponent of the transport coefficient being the same as the exponent of the order parameter, an equilibrium property.

Dynamic viscosity of gas mixtures

The viscosity of five binary gas mixtures - namely, oxygen-hydrogen, oxygen-nitrogen, oxygen-carbon dioxide, carbon dioxide-nitrogen, carbon dioxide-hydrogen - and two ternary mixtures - oxygen-nitrogen-carbon dioxide and oxygen-hydrogen-carbon dioxide - were determined at ambient temperature and pressure using an oscillating disk viscometer. The theoretical expressions of several investigators were in good agreement with the experimental results obtained with this viscometer. In the case of the ternary gas mixture oxygen-carbon dioxide-nitrogen, as long as the volumetric ratio of oxygen to carbon dioxide in the mixture was maintained at 11 to 8, the viscosity of the ternary mixture at ambient temperature and pressure remained constant irrespective of the percentage of nitrogen present in the mixture.

Critical behavior of electrical resistivity in polar + nonpolar binary liquid systems

The behavior of electrical resistivity in the critical region of three polar + nonpolar binary liquid systems CS2 +(CH3CO)2O, C6H12+(CH3CO)2O, and n‐C7H16+(CH3CO)2O is studied. For the mixtures with critical composition, the two phase region shows a conductivity behavior with σ1−σ2∼ (−ϵ)β with β?0.35. In the one phase region dR/dT has a singularity ϵ−b with b?0.35. A possible theory of the impurity conduction is given, which broadly explains these results. The possibility of dR/dT being positive or negative is also discussed.

Calorimetry In Vapor Absorption And Binary Mixture Vapor Compression Refrigeration And Heatpump Systems

The use of binary fluid systems in thermally driven vapour absorption and mechanically driven vapour compression refrigeration and heatpump cycles has provided an impetus for obtaining experimental date on caloric properties of such fluid mixtures. However, direct measurements of these properties are somewhat scarce in spite of the calorimetric techniques described in the literature being quite adequate. Most of the design data are derived through calculations using theoretical models and vapour-liquid equilibrium data. This article addresses the choice of working fluids and the current status on the data availability vis-a-vis engineering applications. Particular emphasis is on organic working fluid pairs.

Wet chemical formation of nanoparticles of binary perovskites through isothermal gel to crystallite conversion

Coarse BO2·xH2O (2 < x < 80) gels, free of anion contaminants react with A(OH)2 under refluxing conditions at 70�100°C giving rise to crystallites of single phased, nanometer size powders of ABO3 perovskites (A = Ba, Sr, Ca, Mg, Pb; B = Zr, Ti, Sn). Solid solutions of perovskites could be prepared from compositionally modified gels or mixtures of A(OH)2. Donor doped perovskites could also be prepared from the same method so that the products after processing are often semiconducting. Faster interfacial diffusion of A2+ ions into the gel generates the crystalline regions whose composition is controllable by the A/B ratio as well as the A(OH)2 concentration.