Melting Point of Carbon Particles behind the Gas Detonation Front

A mathematical model of gas detonation of fuel-enriched mixtures of hydrocarbons with oxygen has been formulated, which makes it possible to numerically study the equilibrium flows of detonation products in the presence of free carbon condensation. Reference data for graphite were used to describe the thermodynamic properties of carbon condensate. The calculations are compared with the known results of experimental studies in which, when detonating an acetylene-oxygen mixture in a pipe closed at one end, it is possible to obtain nanoscale particles from a carbon material with special properties. It is assumed that the melting point of such a material is lower than that of graphite and is about 3100 K. Only with such an adjustment of the melting temperature, the best agreement (with an accuracy of about 3 %) was obtained between the calculated and experimental dependence of the detonation front velocity on the molar fraction of acetylene in the mixture.

Numerical Simulation of the Influence of CO2 on the Combustion Characteristics and NOX of Biogas

The existence of inert gases such as N2 and CO2 in biogas will reduce the proportion of combustible components in syngas and affect the combustion and NOX formation characteristics. In this study, ANSYS CHEMKIN-PRO software combined with GRI-MECH 3.0 mechanism was used to numerically simulate the effects of different CO2 concentrations (CO2 volume ratio in biogas is 0–41.6%) on flame combustion temperature, flame propagation speed and nitrogen oxide formation of complex biogas with low calorific value. The results showed that when the combustion reaches the chemical equilibrium, the flame combustion temperature and flame propagation speed decrease with the increase of CO2 concentration, and the flame propagation speed decreases even more slowly. Meanwhile, the molar fraction of NO at chemical equilibrium decreases with the increase of CO2 concentration and the decrease is decreasing, which indicates that the effect of CO2 concentration in biogas on NO is simpler. While the molar fraction of NO2 does not change regularly with the change of CO2 concentration, the effect of CO2 concentration in biogas on NO2 is complicated. The highest molar fraction of NO2 was found at chemical equilibrium when the CO2 concentration was 33.6%, when the target was a typical low calorific value biogas.

Impact of non-ideality on reconstructing spatial and temporal variations in aerosol acidity with multiphase buffer theory

Aerosol acidity is a key parameter in atmospheric aqueous chemistry and strongly influences the interactions of air pollutants and the ecosystem. The recently proposed multiphase buffer theory provides a framework to reconstruct long-term trends and spatial variations in aerosol pH based on the effective acid dissociation constant of ammonia (Ka,NH3∗). However, non-ideality in aerosol droplets is a major challenge limiting its broad applications. Here, we introduced a non-ideality correction factor (cni) and investigated its governing factors. We found that besides relative humidity (RH) and temperature, cni is mainly determined by the molar fraction of NO3- in aqueous-phase anions, due to different NH4+ activity coefficients between (NH4)2SO4- and NH4NO3-dominated aerosols. A parameterization method is thus proposed to estimate cni at a given RH, temperature and NO3- fraction, and it is validated against long-term observations and global simulations. In the ammonia-buffered regime, with cni correction, the buffer theory can reproduce well the Ka,NH3∗ predicted by comprehensive thermodynamic models, with a root-mean-square deviation ∼ 0.1 and a correlation coefficient ∼ 1. Note that, while cni is needed to predict Ka,NH3∗ levels, it is usually not the dominant contributor to its variations, as ∼ 90 % of the temporal or spatial variations in Ka,NH3∗ are due to variations in aerosol water and temperature.

A Short-Cut Data Mining Method for the Mass Spectrometric Characterization of Block Copolymers

A new data mining approach as a short cut method is given for the determination of the copolymer composition from mass spectra. Our method simplifies the copolymer mass spectra by reduction of the number of mass peaks. The proposed procedure, namely the selection of the mass peaks, which is based on the most abundant peak of the mass spectrum, can be performed manually or more efficiently using our recently invented Mass-remainder analysis (MARA). The considerable reduction of the MS spectra also simplifies the calculation of the copolymer quantities for instance the number- and weight-average molecular weights (Mn and Mw, respectively), polydispersity index (Đ = Mw/Mn), average molar fraction (cA) and weight fraction (wA) of the comonomer A and so on. These copolymer properties are in line with those calculated by a reference method taking into account all the mass peaks of the copolymer distribution. We also suggest a highly efficient method and template for the determination of the composition drift by processing the reduced mass spectra.

RAFT Emulsion Polymerization of Styrene Using a Poly((N,N-dimethyl acrylamide)-co-(N-isopropyl acrylamide)) mCTA: Synthesis and Thermosensitivity

Thermoresponsive poly((N,N-dimethyl acrylamide)-co-(N-isopropyl acrylamide)) (P(DMA-co-NIPAM)) copolymers were synthesized via reversible addition−fragmentation chain transfer (RAFT) polymerization. The monomer reactivity ratios were determined by the Kelen–Tüdős method to be rNIPAM = 0.83 and rDMA = 1.10. The thermoresponsive properties of these copo-lymers with varying molecular weights were characterized by visual turbidimetry and dynamic light scattering (DLS). The copolymers showed a lower critical solution temperature (LCST) in water with a dependence on the molar fraction of DMA in the copolymer. Chaotropic and kosmotropic salt anions of the Hofmeister series, known to affect the LCST of thermoresponsive polymers, were used as additives in the aqueous copolymer solutions and their influence on the LCST was demonstrated. Further on, in order to investigate the thermoresponsive behavior of P(DMA-co-NIPAM) in a confined state, P(DMA-co-NIPAM)-b-PS diblock copolymers were prepared via polymerization induced self-assembly (PISA) through surfactant-free RAFT mediated emulsion polymerization of styrene using P(DMA-co-NIPAM) as the macromolecular chain transfer agent (mCTA) of the polymerization. As confirmed by cryogenic transmission electron microscopy (cryoTEM), this approach yielded stabilized spherical micelles in aqueous dispersions where the PS block formed the hydrophobic core and the P(DMA-co-NIPAM) block formed the hydrophilic corona of the spherical micelle. The temperature-dependent behavior of the LCST-type diblock copolymers was further studied by examining the collapse of the P(DMA-co-NIPAM) minor block of the P(DMA-co-NIPAM)-b-PS diblock copolymers as a function of temperature in aqueous solution. The nanospheres were found to be thermosensitive by changing their hydrodynamic radii almost linearly as a function of temperature between 25 °C and 45 °C. The addition of kosmotropic salt anions, as a potentially useful tuning feature of micellar assemblies, was found to increase the hydrodynamic radius of the micelles and resulted in a faster collapse of the micelle corona upon heating.

Thermal Behavior of the Nimesulide-Salicylic Acid Eutectic Mixtures Prepared by Mechanosynthesis and Recrystallization

Nimesulide, salicylic acid and their binary mixtures were studied by differential scanning calorimetry (DSC) and Fourier Transform Infrared spectroscopy (FTIR). The study of such systems is a promising and viable approach for solving the problem of poor solubility of materials in general and drug systems in particular. All areas of human activity are inextricably linked to materials, and thus, the study presented in the paper and not reported in the literature is very important and provides useful data for those working in various fields. The eutectic mixtures were obtained by mechanosynthesis and by recrystallization from ethanol over the entire 0–1 range of molar fractions. For both situations at the molar fraction of nimesulide 0.5, the mixture has a eutectic that suggests an increase in solubility at this composition. The interactions that take place between the components were determined with the help of the excess thermodynamic functions (GE, SE, µE), which highlight the deviation from the ideality of the considered binary systems.

Solubility of Sulfamethazine in the Binary Mixture of Acetonitrile + Methanol from 278.15 to 318.15 K: Measurement, Dissolution Thermodynamics, Preferential Solvation, and Correlation

Solubility of sulfamethazine (SMT) in acetonitrile (MeCN) + methanol (MeOH) cosolvents was determined at nine temperatures between 278.15 and 318.15 K. From the solubility data expressed in molar fraction, the thermodynamic functions of solution, transfer and mixing were calculated using the Gibbs and van ’t Hoff equations; on the other hand, the solubility data were modeled according to the Wilson models and NRTL. The solubility of SMT is thermo-dependent and is influenced by the solubility parameter of the cosolvent mixtures. In this case, the maximum solubility was achieved in the cosolvent mixture w0.40 at 318.15 K and the minimum in pure MeOH at 278.15 K. According to the thermodynamic functions, the SMT solution process is endothermic in addition to being favored by the entropic factor, and as for the preferential solvation parameter, SMT tends to be preferentially solvated by MeOH in all cosolvent systems; however, δx3,1<0.01, so the results are not conclusive. Finally, according to mean relative deviations (MRD%), the two models could be very useful tools for calculating the solubility of SMT in cosolvent mixtures and temperatures different from those reported in this research.

Some thermodynamic and kinetic properties of H2SO4–H3PO4–H2O–Fe(III) system

The values of the electrode potentials of the redox couple Fe(III) / Fe(II) and the half-wave potentials of the reactions Fe3+ + e– = Fe2+ и Fe2+ — e– = Fe3+ on the cyclic voltammogram of a platinum electrode in acid solutions containing Fe(III) salts have been measured to characterize the oxidizing ability of the H2SO4—H3PO4—H2O—Fe(III) system. The values of these experimentally obtained parameters are close. A decrease in the oxidizing ability of H2SO4 and H3PO4 mixtures containing Fe(III) with an increase in the molar fraction of H3PO4 in them occurs due to the formation of Fe(III) complexes with phosphate anions which are inferior to their hydrate and sulfate complexes in the oxidizing ability. The temperature coefficients of the electrode potential (dE / dt) of the redox couple Fe(III) / Fe(II) in the H2SO4—H2O, H2SO4—H3PO4—H2O and H3PO4–H2O systems were determined experimentally. The diffusion coefficients of Fe(III) in the studied solutions were calculated based on the Randles—Shevchik equation. The temperature dependence of the diffusion coefficients of Fe(III) cations is satisfactorily described by the Arrhenius equation. The parameters of this equation are calculated.

Homeopathic Potencies vary from each other with respect to relative proportions of free and bound water molecules

ABSTRACT Homeopathic potencies 12CH and above cross the Avogadro number, and as such do not contain any original drug molecules in their aqueous ethanol medium. It is thought H-bonded water structures preserved by ethanol carry the information of initial drug molecules. Potentized drugs show some differences with respect to their infrared (IR) absorption spectra. In a water-ethanol solution, free water molecules vary according the concentration of ethanol. In the present study the concentration of ethanol has been kept constant at 0.03 molar fraction in 6 different homeopathic potencies. To see whether different homeopathic potencies having fixed ethanol content show variation in free water molecules. Two potencies like 8CH and 32CH of three homeopathic drugs Natrum mur, Cantharis and Nux vomica were used in the study, and their ethanol concentration was kept fixed at 0.03 molar fraction. The control was considered to be aquous ethanol at the same concentration. Spectrum of pure water was also taken. Fourier transform infrared (FTIR) absorption spectra were obtained in the wave number region of 4000 – 2800 cm-1. The half-width at half-maximum was measured for each spectrum. The intensity of each spectrum was normalized at 3410 cm-1 close to the peak. The difference spectrum (absorbance of drug solution – absorbance of pure water) for each drug and the control was obtained. FTIR spectra showed variation in absorbance intensity on both the high and low frequency side of the O-H stretching band in different drugs as well as the control. The C-H stretching band of 2977 cm-1 also showed variation in intensity in different drugs. In the difference spectra the absorbance intensity at the dip at 3630 cm-1 varied in different drugs and the control. The decrease in intensity at 3630 cm-1 and subsequent rise in intensity at lower frequency region represent the level of free water molecules and strong alcoholic O-H band around 3250 cm-1, respectively. The drug and the control solutions show distinct variation in their FTIR spectra. The drugs have different levels of bound and free water molecules although their ethanol concentration is same. Keywords-Homeopathic potencies, FTIR spectra, free water molecules, intensity and difference spectrum.

Electrical сharacteristics study of heterojunction solar сells CdS/CIGS

In this work, we carried out the study of electrical characteristics with two-dimensional numerical analysis by using the Aided Design (TCAD Silvaco) software for CdS/CuInGaSe2 (CIGS) thin solar cells. Their structure is composed of a thin CIGS solar cell in the configuration: ZnO(200 nm)/CdS(50 nm)/CIGS (350 nm)/Mo. Then ZnO is used for conductive oxide contacted transparent front of the cell. For rear contact, the molybdenum (Mo) is used. The layer of the CdS window and the shape of the CIGS absorber is the n-p semiconductor heterojunction. The performance of the cell was evaluated by applying the defects created in the grain joints of polycrystalline CdS and CIGS material and CIGS/CdS interface in the model, and the physical parameters used in the TCAD simulations have been calibrated to reproduce experimental data. The J–V characteristics are simulated under AM1.5 illumination conditions. The conversion efficiency (η) 20.10% has been reached, and the other characteristic parameters have been simulated: the open-circuit voltage (Voc) is 0.68 V, the circuit-current density (Jsc) is equal to 36.91 mA/cm2, and the form factor (FF) is 0.80. The simulation results showed that the molar fraction x of the CIGS layer has an optimal value around 0.31 corresponding to a gap energy of 1.16 eV, this result is in very good agreement with that found experimentally.