Estimation of the sharma constant and thermoacoustic properties of vegetable oils

The density and volume of four Indian edible vegetable oils, sunflower, rice bran, groundnut and coconut, and one Indian nonedible oil, castor oil, have been experimentally determined. The values obtained were used to estimate the volume expansivity α, hence the thermoacoustic parameters, such as the Sharma constantS ₀, the isochoric temperature coefficient of internal pressure , the isochoric temperature coefficient of volume expansion , reduced volume , reduced compressibility and the Huggins parameter F. The results obtained show that the Sharma constantS ₀ has the same characteristic value of 1.11±0.01 for the five oils, thus establishing the constancy of the Sharma parameter. All the other parameters are of the expected order of magnitude; however, in all cases there is a uniform deviation at 293°K, which can be attributed to the behavior of density and volume at this temperature.     

Estimation of sharma constant and thermoacoustic properties of fatty acids

From the volume expansivity α, a number of thermoacoustic parameters, including the Sharma constant,S ₀, are estimated for four fatty acids as a function of temperature. The Sharma constant, which was established to be a constant with the characteristic value 1.11 ± 0.01 over a number of systems investigated by earlier investigators, is also found to be a constant with the same value for all fatty acids under investigation. Further, the Sharma constant,S ₀, is independent of temperature and dependent only on α. All other parameters estimated are discussed and compared with the values reported in the literature by earlier workers for different systems.     

三种不稳定化合物临界温度和临界压力的测定

用独特的毛细管流动法装置测定物质的临界温度和临界压力,该法具有体积小、升温迅速和受热均匀等特点,适于测定不稳定化合物的临界性质。以正己烷、1 庚烯为标准试剂,对该装置进行了考核。测定了溴乙烷、丙烯酸丁酯、烯丙醇3种物质的临界温度及临界压力。首次提供了丙烯酸丁酯、烯丙醇的临界数据,并且校正了溴乙烷临界温度和临界压力值。     

Estimation of solubility parameter components of solutes and polymers using heat of vaporization and heat of sorption of solutes

In a recent study, a two‐dimensional solubility parameter model was used to correlate the heat of solution for solutes ranging from n‐alkanes to alcohols, dissolved in isotatic polypropylene (PP), poly(ethyl ethylene) (PEE), and poly(dimethylsiloxane) (PDMS). When literature data of solubility parameter components of solutes were used, the correlation had some scattering for solutes with low values of cohesive energy density. In this study, the components of solubility parameters of solutes and polymers were estimated from cohesive energy and heat of sorption of solutes. Good correlation was obtained for the specific heat of sorption (ΔU_sorp/V) for solutes ranging from n‐alkanes to alcohols, and PDMS had a polar component as previously estimated. Free volume effect in solution process may be the source of a small systematic deviation from the model. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2009     

奇碳链烷基芳基磺酸钠表面性能研究

本文是利用3种自制的高纯度奇碳链的炕基芳基磺酸钠,研究了芳环分别连在长烷基链2、6、8位、在25℃时对表面性质的影响。同时考察了温度对表面性质的影响。结果表明,在25~C时,随芳环向长烷基链中心移动,临界胶束浓度cmc升高,标准吸附自由能△G^0md二变小,但是,饱和吸附量Гmax随芳环向烷基链中间位置移动逐渐下降,分子独占面积Amin增大,临界胶柬浓度时的表面张力γmax～随吸附量的减少而降低,pC20增大。对于同一结构的烷基苯磺酸钠水溶液,随温度升高,cmc先减小后增大,△G^0ad更负,Гmax下降,γcmc降低,pC20增大。从分子结构的角度解释了Гmax～和γcmc等的变化规律,探讨了分子独占面积Гmax和γcmc的影响。     

An architecture of deep learning in QSPR modeling for the prediction of critical properties using molecular signatures

Deep learning rapidly promotes many fields with successful stories in natural language processing. An architecture of deep neural network (DNN) combining tree-structured long short-term memory (Tree-LSTM) network and back-propagation neural network (BPNN) is developed for predicting physical properties. Inspired by the natural language processing in artificial intelligence, we first developed a strategy for data preparation including encoding molecules with canonical molecular signatures and vectorizing bond-substrings by an embedding algorithm. Then, the dynamic neural network named Tree-LSTM is employed to depict molecular tree data-structures while the BPNN is used to correlate properties. To evaluate the performance of proposed DNN, the critical properties of nearly 1,800 compounds are employed for training and testing the DNN models. As compared with classical group contribution methods, it can be demonstrated that the learned DNN models are able to provide more accurate prediction and cover more diverse molecular structures without considering frequencies of substructures.     

A study on the effect of the collector properties on the fabrication of magnetic polystyrene nanocomposite fibers using the electrospinning technique

The role of the collector properties in changing the fiber morphology in electrospinning has not been completely understood yet. In this work, we studied the effect of different collectors on the helicity of the magnetic polystyrene nanocomposite fibers containing superparamagnetic magnetite nanoparticles. Aluminum and ice were used as solid collectors. Ethanol, ethanol-deionized (DI) water mixture, sodium dodecyl sulfate, Triton X-100, deionized water, and NaCl baths were used as liquid collectors. Ice, when surrounded by a conductive foil, produced excellent fiber alignment, but increased local humidity, inhibiting the continuous jet formation. The deionized water and NaCl bath exhibited minimum helicity. The surfactant bath produced different structures such as coiled, helical, and zig-zag with varied diameters. Ethanol and DI/Ethanol baths were found to retain the structure of the deformed fiber formed due to jet instability. The helicity of the fibers was observed to increase with decreasing surface tension. Incorporation of the magnetic phase affected the viscosity of the polymer solution and the hydrophobicity of the polystyrene fibers further influencing the obtained morphologies.     

Interfacial tension of demixed polymer solutions near the critical temperature: polystyrene + methylcyclohexane

Interfacial tension between demixed solutions of polystyrene + methylcyclohexane has been measured near the critical temperature as a function of temperature using polystyrenes with molecular weights 9000 ～ 1.26 × 10⁶. The critical exponent for the interfacial tension was determined to be about 1.30 for the lower molecular weight systems. However, for higher molecular weights the exponent could not be obtained because the system departed from critical behaviour. Magnitudes of the interfacial tension were proportional to about N^?0.44, where N is the polymerization index. Experimental results were compared with the recently-proposed theories and found to be in qualitative agreement. The tricritical theory of polymer solutions was also compared with the experimental results.     

Thermodynamic properties of 1‐ETHYL‐3‐methylimidazolium methanesulphonate with aromatic sulphur,nitrogen compounds at T = 298.15–323.15 K and P = 1 bar

This work investigates the ability of 1‐ethyl‐3‐methylimidazolium methanesulphate ([EMIM][MeSO₃]) as a green and tuneable solvent for denitrification and desulphurisation studies. Experimental density, surface tension and refractive index data have been measured for the following systems: [EMIM][MeSO₃] (1) + pyridine (2), [EMIM][MeSO₃] (1) + pyrrole (2), [EMIM][MeSO₃] (1) + quinoline (2), [EMIM][MeSO₃] (1) + indoline (2), [EMIM][MeSO₃] (1) + thiophene (2) and [EMIM][MeSO₃] (1) + water (2) over the entire mole fraction of [EMIM][MeSO₃] at T = 298.15–323.15 K and P = 1 bar. Further from experimental density, surface tension and refractive index, coefficient of thermal expansivity, excess molar volume, deviation of surface tension and refractive index deviation were also calculated. It was found that the heteroaromatic nitrogen/sulphur compounds are completely miscible in [EMIM][MeSO₃]. The surface tension values were found to increase while the refractive index decreases with increasing mole fraction of [EMIM][MeSO₃]. The experimental values for surface tension increased in the order: pyridine > thiophene > pyrrole > indoline > quinoline > water and for refractive index: pyridine > pyrrole > indoline > quinoline > thiophene > water. It was found that the composition of [EMIM][MeSO₃] has a greater influence than temperature in deciding the surface, optical and thermodynamic properties for similar molecular interaction such as IL–thiophene and IL–pyrrole than dissimilar molecules such as IL–water. Further quantum chemical‐based COSMO‐RS tool was used to estimate the activity coefficient at different composition. © 2012 Canadian Society for Chemical Engineering     

Development of corresponding states model for estimation of the surface tension of chemical compounds

The gene expression programming (GEP) strategy is applied for presenting two corresponding states models to represent/predict the surface tension of about 1,700 compounds (mostly organic) from 75 chemical families at various temperatures collected from the DIPPR 801 database. The models parameters include critical temperature or temperature/critical volume/acentric factor/critical pressure/reduced temperature/reduced normal boiling point temperature/molecular weight of the compounds. Around 1,300 surface tension data of 118 random compounds are used for developing the first model (a four‐parameter model) and about 20,000 data related to around 1,600 compounds are applied for checking its prediction capability. For the second one (a five‐parameter model), about 10,000 random data are applied for its development, and 11,000 data are used for testing its prediction ability. The statistical parameters including average absolute relative deviations of the results form dataset values (25 and 18% for the first and second models, respectively) demonstrate the accuracy of the presented models. © 2012 American Institute of Chemical Engineers AIChE J, 59: 613–621, 2013     

Thermoacoustic properties of methyl esters ofn-alkanoic acids

A number of thermoacoustic parameters, including the Sharma constant S₀, the isochoric temperature coefficient of volume expansivity (d Inα/d InT)_V, the isochoric temperature coefficient of internal pressure (d InP _i/d InT)_V, reduced volume V, reduced compressibility β and the Huggins parameter F, are estimated by using only the volume expansivity α from the density temperature data for a number of methyl esters ofn-alkanoic acids. The methyl esters give excellent separation of saturated fatty acid mixtures. The Sharma constant, which relates the molecular constantn and other thermoacoustic parameters, is a constant with a characteristic value of 1.11+0.01 for all these esters.     

Polypropylene/elastomer/poly(styrene-co-acrylonitrile) blends: Manifestation of the critical volume fraction of SAN in dynamic mechanical, tensile and impact properties

The effect of the critical volume fraction v_cr of poly(styrene-co-acrylonitrile) (SAN) on the mechanical properties of its blends with rubber-toughened polypropylene (RTPP) containing about 12% grafted ethylene-propylene copolymer was studied. To encompass a wide spectrum of mechanical properties, blend components were selected which are characterized with rather different viscoelastic, tensile and ultimate properties. The SAN volume fraction in blends covers the interval 0∼0.30; concentration dependencies of measured mechanical properties indicate v_cr = 0.13. Experimental data on storage modulus E_b′, loss modulus E_b″, tensile modulus E_b, yield S_yb and tensile S_ub strength are in plausible accord with their simultaneous prediction based on a predictive scheme which operates with a two-parameter equivalent box model and the data on the phase continuity of components obtained from modified equations of the percolation theory. Strain at break, tensile energy to break and total impact energy of blends show a conspicuous drop in the interval 0∼15 % of SAN where SAN forms a discontinuous component; further growth of the SAN fraction accounts for a reduction of the blend ultimate properties to the values typical of brittle polymers.     

Biosurfactants: Multifunctional Biomolecules of the 21st Century

In the era of global industrialisation, the exploration of natural resources has served as a source of experimentation for science and advanced technologies, giving rise to the manufacturing of products with high aggregate value in the world market, such as biosurfactants. Biosurfactants are amphiphilic microbial molecules with hydrophilic and hydrophobic moieties that partition at liquid/liquid, liquid/gas or liquid/solid interfaces. Such characteristics allow these biomolecules to play a key role in emulsification, foam formation, detergency and dispersal, which are desirable qualities in different industries. Biosurfactant production is considered one of the key technologies for development in the 21st century. Besides exerting a strong positive impact on the main global problems, biosurfactant production has considerable importance to the implantation of sustainable industrial processes, such as the use of renewable resources and “green” products. Biodegradability and low toxicity have led to the intensification of scientific studies on a wide range of industrial applications for biosurfactants in the field of bioremediation as well as the petroleum, food processing, health, chemical, agricultural and cosmetic industries. In this paper, we offer an extensive review regarding knowledge accumulated over the years and advances achieved in the incorporation of biomolecules in different industries.     

Estimation of adsorption energies using the physical characteristics of activated carbons and the molecular properties of volatile organic compounds

Adsorption of volatile organic compounds (VOCs) by granular activated carbons (GACs) is a highly exothermic process and leads to temperature rises, which may reduce the separation efficiency. This study points out the significant characteristics of VOCs and GACs on adsorption energies. Adsorption energies were measured for a wide variety of VOCs, representative of different chemical groups, using 8 different commercial GACs with different porous structures. Afterwards a statistical analysis was applied to the experimental database thus obtained, which enabled one to pinpoint the most significant variables, linked to either VOC molecular properties or the intrinsic characteristics of GACs. Two statistical models have been tested: multi linear regression (MLR) and neuronal networks, and their efficiencies were compared in terms of prediction skill. The best results have been obtained from the MLR approach, which discriminated five different properties of the system. These variables were the polarisability, the heat of vaporization, the ionization potential and the surface tension for adsorbates and the mean micropore radius for GACs. The MLR model enabled one to compute integral adsorption enthalpies with a precision of around 10% and to draw conclusions on the dominant adsorption mechanisms.     

Preparation of novel titanium-niobium-oxygen composite ceramic with excellent thermoelectric properties using the high-pressure and high-temperature method

Titanium oxide is a promising thermoelectric material because of its high stability and low cost. We synthesize novel titanium-niobium-oxygen composite ceramics directly from elementary substance Nb and TiO₂ under high-pressure and high-temperature (HPHT) in this work. Elemental substance Nb will reduce TiO₂ to Magnèli phase titanium oxide at high pressure and high temperature. In this process, elemental substance Nb is oxidized to various niobium oxides. The experimental results show that the composite ceramics have a special 'pore' microstructure, and their thermoelectric and mechanical properties are very prominent among metal oxide thermoelectric materials. After repeated tests, the optimum concentration sample zT value is 0.313 at 973 k, with a Vickers hardness of 7.06. This work provides a novel concept for improving the performance of TiO₂ by reducing it with metal elementary substances other than Ti.     

Characterization of p–n junction formed at the boundary of facets in cubic-BN using scanning electron microscope

For the application of ultraviolet light emitting diodes, self-organized p–n junctions were formed at the boundaries of facets in cubic boron nitride. The optical and electrical characteristics of these junctions were studied using cathodoluminescence (CL) and electron-beam-induced current (EBIC) in a scanning electron microscope. The p and n regions were clearly distinguished by the variation of CL spectra and monochromatic CL images. A broad band with a peak at 4.0 eV (310 nm) was observed in p-region, but not in n-region. Monochromatic CL image at 4.0 eV showed that the Be impurity distribution in p-region was not uniform. Variation of EBIC profiles indicated the inhomogeneity of diffusion length along p-n junction. The inhomogeneous electroluminescence along the p–n junction under the reverse current condition was clarified by the inhomogeneities revealed by EBIC and CL characterizations.     

Effect of protic solvents on the physical properties of the ambient pressure dried hydrophobic silica aerogels using sodium silicate precursor

Considering the importance of the highly porous, low density, transparent and nanostructured hydrophobic silica aerogels in the scientific and industrial applications, the experiments have been carried out to prepare the low density silica aerogels using the 1.12 specific gravity water glass (sodium silicate, Na₂SiO₃) precursor, ammonium hydroxide (NH₄OH) catalyst, trimethylchlorosilane (TMCS) silylating agent, various first exchanging protic solvents and hexane as a second exchanging aprotic solvent. The first exchanging solvents used were: methanol, ethanol, propanol, isopropanol, butanol, isobutanol and hexanol. The molar ratio of the Na₂SiO₃:H₂O:NH₄OH:TMCS was kept constant at 1:56:0.02:0.4 respectively. The ambient pressure dried method was used for the preparation of hydrophobic silica aerogels. The effect of the exchanging protic solvents on the physical properties of the aerogels such as density, % of volume shrinkage, % of porosity, % of optical transmission, thermal conductivity, thermal stability and contact angle of the aerogels with water, were studied. FTIR studies were carried out to confirm the silylation of the aerogel samples. It was found that the exchanging protic solvents have profound effect on the physical and hydrophobic properties of the aerogels. Low density (0.07 g/cm³), high porosity (96.6 %), low thermal conductivity (0.091 W/mK), high contact angle (166°) silica aerogels could be prepared by using the isopropanol first exchanging solvent followed by the hexane as the second exchanging solvent along with the TMCS silylating agent with sodium silicate precursor.     

Realizing the enhancement of interfacial interaction in semicrystalline polymer/filler composites via interfacial crystallization

Polymer/filler composites have been widely used in various areas. One of the keys to achieve the high performance of these composites is good interfacial interaction between polymer matrix and filler. As a relatively new approach, the possibility to enhance polymer/filler interfacial interaction via crystallization of polymer on the surface of fillers, i.e., interfacial crystallization, is summarized and discussed in this paper. Interfacial crystallization has attracted tremendous interest in the past several decades, and some unique hybrid crystalline structures have been observed, including hybrid shish-kebab and hybrid shish-calabash structures in which the filler served as the shish and crystalline polymer as the kebab/calabash. Thus, the manipulation of the interfacial crystallization architecture offers a potential highly effective route to achieve strong polymer/filler interaction. This review is based on the latest development of interfacial crystallization in polymer/filler composites and will be organized as follows. The structural/morphological features of various interfacial crystallization fashions are described first. Subsequently, various influences on the final structure/morphology of hybrid crystallization and the nucleation and/or growth mechanisms of crystallization behaviors at polymer/filler interface are reviewed. Then recent studies on interfacial crystallization induced interfacial enhancement ascertained by different research methodologies are addressed, including a comparative analysis to highlight the positive role of interfacial crystallization on the resultant mechanical reinforcement. Finally, a conclusion, including future perspectives, is presented.