Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Platinum nanoparticles decorated on graphitic carbon nitride-ZIF-67 composite support: An electrocatalyst for the oxidation of butanol in fuel cell applications

In the present study, we report an eco-friendly and simple route to design and synthesize novel nanocomposite catalyst based on platinum nanoparticles anchored on binary support of graphitic carbon nitride (g-C₃N₄) and cobalt-metal-organic framework (ZIF-67). For this purpose, ZIF-67 was prepared by precipitation method and g-C₃N₄ was prepared through thermal polymerization method. Later, ZIF-67 and g-C₃N₄ were hybridized through sonication to get homogeneous g–C₃N₄–ZIF-67 nanocomposite support material. Platinum nanoparticles (PtNPs) were uniformly deposited on g–C₃N₄–ZIF-67 by an electrochemical method. The as-developed nanocatalyst was characterized by morphological, structural and electrochemical techniques. The electrocatalytic activity of PtNPs@g–C₃N₄–ZIF-67 nanocatalyst towards butanol oxidation was evaluated via CV, CA, LSV and EIS in an alkaline medium. Results revealed that the proposed catalyst showed greatly enhanced electrooxidation of butanol in terms of high magnificent current density, lower oxidation potential, excellent long-term stability, large surface area, low charge transfer resistance and less toxic ability. Enhanced catalytic performance of the proposed catalyst could be ascribed to the synergistic effect of g–C₃N₄–ZIF-67 nanocomposite and PtNPs. The PtNPs@g–C₃N₄–ZIF-67 catalyst holds promising potential applications to be used as an anodic electrocatalyst for the development of high-performance alkaline fuel cells.     

Inverse identification of constitutive parameters from heat source fields: A local approach applied to hyperelasticity

In this paper, a new inverse identification method of constitutive parameters is developed from full kinematic and thermal field measurements. It consists in reconstructing the heat source field from two different approaches by using the heat diffusion equation. The first one requires the temperature field measurement and the value of the thermophysical parameters. The second one is based on the kinematic field measurement and the choice of a thermo-hyperelastic model that contains the parameters to be identified. The identification is carried out at the local scale, ie, at any point of the heat source field, without using the boundary conditions. In the present work, the method is applied to the challenging case of hyperelasticity from a heterogeneous test. Due to large deformations undergone by the rubber specimen tested, a motion compensation technique is developed to plot the kinematic and the thermal fields at the same points before reconstructing the heterogeneous heat source field. In the present case, the constitutive parameter of the Neo-Hookean model has been identified, and its distribution has been characterized with respect to the strain state at the surface of a cross-shaped specimen.     

Enhanced thermal stability of Bi2Te3-based alloys via interface engineering with atomic layer deposition

The ease of Te sublimation from Bi₂Te₃-based alloys significantly deteriorates thermoelectric and mechanical properties via the formation of voids. We propose a novel strategy based on atomic layer deposition (ALD) to improve the thermal stability of Bi₂Te₃-based alloys via the encapsulation of grains with a ZnO layer. Only a few cycles of ZnO ALD over the Bi₂Te_2.7Se_0.3 powders resulted in significant suppression of the generation of pores in Bi₂Te_2.7Se_0.3 extrudates and increased the density even after post-annealing at 500 °C. This is attributed to the suppression of Te sublimation from the extrudates. The ALD coating also enhanced grain refinement in Bi₂Te_2.7Se_0.3 extrudates. Consequently, their mechanical properties were significantly improved by the encapsulation approach. Furthermore, the ALD approach yields a substantial improvement in the figure-of-merit after the post-annealing. Therefore, we believe the proposed approach using ALD will be useful for enhancing the mechanical properties of Bi₂Te₃-based alloys without sacrificing thermoelectric performance.     

不同硬度PTMG型CPUE与硫化橡胶的性能对比研究

通过改变硬段含量、扩链系数等制备了几种不同硬度的四氢呋喃均聚醚(PTMG)浇注型聚氨酯弹性体(CPUE),讨论了PTMG型CPUE与硫化橡胶(VR)的物理机械性能、拉伸应力应变行为以及动态力学性能的区别。结果表明,随CPUE硬度的提高,材料的刚性增强,力学性能是低硬度VR的数倍。通过对CPUE硬度的调节,可以使之兼具聚氨酯和橡胶的优良性能。在玻璃态温度下CPUE的储能模量随硬度的减小而降低,但都高于VR,而且CPUE的硬度越大,二者相差越大,温度越低,相差也越大;在室温以上温度范围内,CPUE具有比VR更小的力学损耗。     

Molecular structure and granule morphology of native and heat‐moisture‐treated pinhão starch

Pinhão seed is an unconventional source of starch and the pines grow up in native forests of southern Latin America. In this study, pinhão starch was adjusted at 15, 20 and 25% moisture content and heated to 100, 110 and 120 °C for 1 h. A decrease in λ max (starch/iodine complex) was observed as a result of increase in temperature and moisture content of HMT. The ratio of crystalline to amorphous phase in pinhão starch was determined via Fourier transform infra red by taking 1045/1022 band ratio. A decrease in crystallinity occurred as a result of HMT. Polarised light microscopy indicated a loss of birefringence of starch granules under 120 °C at 25% moisture content. Granule size distribution was further confirmed via scanning electron microscopy which showed the HMT effects. These results increased the understanding on molecular and structural properties of HMT pinhão starch and broadened its food and nonfood industrial applications.     

Structural and optical properties of CdTe-nanocrystals thin films grown by chemical synthesis

By mans of a chemical synthesis technique stoichiometric CdTe-nanocrystals thin films were prepared on glass substrates at 70 °C. First, Cd(OH)₂ films were deposited on glass substrates, then these films were immersed in a growing solution prepared by dissolution of Te in hydroxymethane sulfinic acid to obtain CdTe. The structural analysis indicates that CdTe thin films have a zinc-blende structure. The average nanocrystal size was 19.4 nm and the thickness of the films 170 nm. The Raman characterization shows the presence of the longitudinal optical mode and their second order mode, which indicates a good crystalline quality. The optical transmittance was less than 5% in the visible region (400–700 nm). The compositional characterization indicates that CdTe films grew with Te excess.     

Temperature adaptability of the soluble lead flow battery using different solutions of fluoborate,perchlorate, methanesulfonate and trifluoromethanesulfonate

The evaluation of cell's weatherability is of practical interest. To further improve the soluble lead flow battery's weatherability, physiochemical properties of electrolytes containing fluoborate, perchlorate, methanesulfonate and trifluoromethanesulfonate are investigated from ?60 to 50 °C. Activities of CF₃SO₃H and HClO₄ are poor in trifluoromethanesulfonate and perchlorate solutions due to common anion effect. The solubility of lead salt can be improved by increasing temperature, but worsened by increasing acid's content. With the temperature increasing, the conductivity is enhanced, and the viscosity is lowered for four solutions. The same results have been found by increasing acid's content except for CF₃SO₃H. The high energy efficiency can be achieved for cells over ?40–0 °C using fluoborate and perchlorate solutions, 73.2% at ?40 °C and 78.1% at ?30 °C respectively. Over the temperature range of 20–50 °C, the cells with methanesulfonate and trifluoromethanesulfonate solutions have good performance, 77.4% and 73.7% at 50 °C respectively.     

Accounting for the uncertainties in the estimation of average shear wave velocity using V S– N correlations

Site-specific seismic hazard analysis is crucial for designing earthquake resistance structures, particularly in seismically active regions. Shear wave velocity ( V _S) is a key parameter in such analysis, although the economy and other factors restrict its direct field measurement in many cases. Various V _S–SPT– N correlations are routinely incorporated in seismic hazard analysis to estimate the value of V _S. However, many uncertainties question the reliability of these estimated V _S values. This paper comes up with a statistical approach to take care of such uncertainties involved in V _S calculations. The measured SPT– N values from all the critical boreholes were converted into statistical parameters and passed through various correlations to estimate V _S at different depths. The effect of different soil layers in the boreholes on the Vs estimation was also taken into account. Further, the average shear wave velocity of the top 30 m soil cover ( V _S30) is estimated after accounting for various epistemic and aleatoric uncertainties. The scattering nature of the V _S values estimated using different V _S– N correlations was reduced significantly with the application of the methodology. Study results further clearly demonstrated the potential of the approach to eliminate various uncertainties involved in the estimation of V _S30 using general and soil-specific correlations.     

Hydroxyapatite/bioactive glass functionally graded materials (FGM) for bone tissue engineering

In this work, HA/bioactive glass Functionally Graded Materials (FGMs) are obtained for the first time by means of Spark Plasma Sintering (SPS). Two series of highly dense 5 layered products, namely FGMS1 and FGMS2, are prepared under optimized SPS conditions, i.e. 1000 °C/2 min/16 MPa and 800 °C/2 min/50 MPa, respectively, using a die with varying cross section.Results arising from XRD, SEM, mechanical and biological characterization in SBF, evidence that lower temperature and higher-pressure levels used for FGMS2 samples provide better materials in terms of microstructure, compactness, hardness, elastic modulus and in vitro bioactivity. Indeed, a fully sintered and crack-free microstructure with no crystallisation at the top layer (100% bioactive glass) is correspondingly produced.The obtainment of such FGMs is quite promising, since it permits to vary the relative volume fractions of the two constituents and, consequently, tailor the biological response for specific clinical applications.