Random forest models to predict the densities and surface tensions of deep eutectic solvents

The use of machine learning in physicochemical properties modeling has great potential to accelerate the application of emerging materials. Deep eutectic solvents (DESs), an emerging class of solvents, are promising for applications as inexpensive “designer” solvents. Due to the unique structure of DESs, the hydrogen bond donor and hydrogen bond acceptor can be varied to create a mixture with specific physical properties. In this work, we proposed random forest (RF) models to predict the densities and the surface tensions of DESs, which are essential for the separation process. In the proposed models, the structural information and the calculated critical properties were used as two different types of features, respectively. The results demonstrate that the RF models predict the densities and surface tensions of DESs with high accuracy, with absolute average relative deviation (AARD%) less than 1% in the prediction of density and 3% in the prediction of surface tension.     

Optical absorption and selective thermal emission in directionally solidified Al2O3-Er3Al5O12 and Al2O3-Er3Al5O12-ZrO2 eutectics

Al₂O₃-Er₃Al₅O₁₂ and Al₂O₃-Er₃Al₅O₁₂-ZrO₂ eutectic ceramic rods were directionally solidified using the laser floating zone technique at several growth rates. Binary eutectic microstructure consisted in a three-dimensional interpenetrated network of the eutectic phases whereas the ternary eutectic showed a geometrical microstructure at low growth rates and a nanofibrillar pattern at high rates. The microstructure size was strongly dependent on the growth rate, decreasing when the processing rate increased. The optical absorption was measured in the samples at room temperature and Judd–Ofelt analysis was used to model the optical absorption of the Er³⁺ ions. Thermal emission of the eutectic rods was studied at temperatures up to 1600 °C. An intense narrow emission band at 1.55 μm matching with the sensitive region of the GaSb photoconverter was obtained. The intensity of the selective emission band is larger for the binary eutectic than for the ternary compound and increases as the microstructural size decreases.     

能量分解前提下萃取剂的选择策略

煤焦油物质丰富、组成复杂,其中,含杂原子的芳香族化合物以及稠环芳烃具有极高的工业应用价值,但是难以通过石化行业获取。如何“破坏”杂原子芳香族化合物和稠环芳烃间的缔合作用,是高效分离的关键和萃取剂选择难点。若对待分离体系中各物质之间的“缔合结构”有清晰的认识,便可根据不同的能量范围设计萃取剂。据此,基于分子力场分析,获得了氮/硫杂原子芳香族化合物色散作用能的范围,约为 -15~-70 kJ/mol,比照分析低共熔溶剂萃取氮/硫杂原子芳香族化合物研究动态,对增强分子间相互作用的调控手段归类,印证了可以根据待分离体系不同的能量范围来选择萃取剂,这种萃取剂选择方法可以作为分离杂原子芳香族化合物和稠环芳烃的一种新策略。     

Group and group-interaction contribution method for estimating the melting temperatures of deep eutectic solvents

Deep eutectic solvents (DESs) are mixtures of two or more components that have lower melting temperatures compared to their constituting components. DESs possess many advantages, for example, low volatility, low flammability, and low toxicity, which make them promising alternatives to traditional organic solvents. The melting temperature, one of the important physical properties, is of essential importance for industrial applications. In this work, a group and group-interaction contribution method was proposed to estimate the melting temperatures of DESs using an extensive database (1528 DESs, 1541 data points). The average absolute relative deviation (%AARD) between the estimated and experimental values of the melting temperature was 5.67% for binary DESs. Subsequently, this method was also extended to estimate the melting temperature of ternary DESs, with the AARD of 6.13%. The results indicate the high accuracy and broad applicability of the method and pave the way for the rational design of task-specific DESs.     

Microstructure and mechanical properties of Al2O3/Er3Al5O12 eutectic rods grown by the laser-heated floating zone method

Eutectic rods of Al₂O₃-Er₃Al₅O₁₂ were grown by directional solidification using the laser-heated floating zone method at rates in the range 25-1500 mm/h. Their microstructure and mechanical properties (hardness, toughness and strength) were investigated as a function of the growth rate. A homogeneous and interpenetrated microstructure was found in most cases, and interphase spacing decreased with growth rate following the Hunt-Jackson law. Hardness increased slightly as the interphase spacing decreased while toughness was low and independent of the microstructure. The rods presented very high bending strength as a result of the homogeneous microstructure, and their strength increased rapidly as the interphase spacing decreased, reaching a maximum of 2.7 GPa for the rods grown at 750 mm/h. The bending strength remained constant up to 1300 K and decreased above this temperature. The relationship between the microstructure and the mechanical properties was established from the analysis of the microstructure and of the fracture mechanisms.     

铝厂污泥对低灰熔点气化型煤熔融特性的影响规律

研究了铝厂污泥在弱还原气氛下对福建建兴矿煤(JX)、永安矿煤(YA)和创宏矿煤(CH)熔融特性的影响,考察了添加铝厂污泥前后JX煤灰在不同热处理温度下的矿物组成变化. 结果表明,JX煤灰熔点低是1000℃以上形成低温共熔物引起的;加入铝厂污泥作为阻熔剂可提高JX煤灰的熔融温度,添加量达6%(w)时(以煤灰基计),可使JX煤灰软化温度提高到1250℃以上,满足气化炉固态排渣对灰熔点的要求;加入阻熔剂后,在1000℃以上JX煤灰内形成了莫来石,莫来石在灰渣中起骨架作用,并延缓低温共熔物形成,从而提高了灰熔点.     

Development of dispersive liquid-liquid microextraction based on deep eutectic solvent using as complexing agent and extraction solvent: application for extraction of heavy metals

ABSTRACT

A green and efficient dispersive liquid-liquid microextraction method based on a new deep eutectic solvent has been developed for the preconcentration and extraction of cobalt and nickel ions. The deep eutectic solvent is formed by mixing choline chloride (hydrogen bond acceptor) and 4-aminophenol (hydrogen bond donor). Then, it is used as a chelating agent as well as extraction solvent. Under the optimum experimental conditions, the linear ranges for Ni(II) and Co(II) were 0.80–50 and 0.50–50 µgL^?1, respectively, by flame atomic absorption spectrometry. The obtained detection limits were 0.30 and 0.22 µg L^?1 for Ni(II) and Co(II), respectively.     

Modeling Alcohol Dehydrogenase Catalysis in Deep Eutectic Solvent/Water Mixtures

The use of oxidoreductases (EC1) in non-conventional reaction media has been increasingly explored. In particular, deep eutectic solvents (DESs) have emerged as a novel class of solvents. Herein, an in-depth study of bioreduction with an alcohol dehydrogenase (ADH) in the DES glyceline is presented. The activity and stability of ADH in mixtures of glyceline/water with varying water contents were measured. Furthermore, the thermodynamic water activity and viscosity of mixtures of glyceline/water have been determined. For a better understanding of the observations, molecular dynamics simulations were performed to quantify the molecular flexibility, hydration layer, and intraprotein hydrogen bonds of ADH. The behavior of the enzyme in DESs follows the classic dependence of water activity (a_W) in non-conventional media. At low a_W values (<0.2), ADH does not show any activity; at higher a_W values, the activity was still lower than that in pure water due to the high viscosities of the DES. These findings could be further explained by increased enzyme flexibility with increasing water content.     

Sintering Mechanism and Microstructure of TaC/SiC Composites Consolidated by plasma-activated sintering

TaC/SiC composites with 5 wt% SiC addition were densified by plasma-activated sintering (PAS) at 1500–1800 °C for 5 min under 30 MPa. The effects of plasma-activated sintering on microstructures, densification and mechanical properties of the composites were investigated. The results showed that TaC/SiC composites achieved a relative density more than 99% of the theoretical density at 1600 °C. A low eutectic liquid phase generated by the oxide on the particle surface was observed in the composite to realize a relatively low temperature sintering densification. While the TaC particle size decreased insignificantly with increasing sintering temperature, the transformation of morphology of SiC particles changing from equiaxed to elongated grain was activated, accompanying with a slight particle size decreasing of the SiC phase, thus promoting a relatively high flexural strength of 550 MPa under 1800 °C. Besides, some ultra-fine 2 nm Ta₂Si was observed in the glassy pockets, strengthening the amorphous phase and thus increasing the flexural strength.     

离子液体/低共熔溶剂在煤基液体分离中的应用

为了实现煤基液体各组分利用价值最大化,本文综述了离子液体和低共熔溶剂对组分组成复杂的煤基液体进行高效萃取分离的研究进展。首先介绍了离子液体和低共熔溶剂的性质及分类;其次根据分离目标的不同,将离子液体和低共熔溶剂对煤基液体典型组分的萃取分离分为四个方面进行阐述:煤基液体提酚、燃料油萃取脱硫、燃料油萃取脱氮、芳烃和脂肪烃的分离。分析表明,离子液体和低共熔溶剂对实际煤基液体的提酚效果较好,能分离出绝大多数的酚类化合物;燃料油萃取脱硫时,离子液体和低共熔溶剂对实际煤基液体的单次脱硫率均不高,需3～5次重复萃取后才能获得理想效果;燃料油中的碱性及非碱性含氮化合物很难被同一种离子液体或低共熔溶剂一次性分离出,导致实际油品的脱氮率较低;大多数离子液体和低共熔溶剂进行芳烃和脂肪烃的分离时不能获得理想的分配系数和选择性,尚无法用于实际芳烃和脂肪烃的分离。氢键、π-π、CH-π、范德华力等分子间相互作用的差异是实现离子液体或低共熔溶剂进行煤基液体典型组分分离的主要原因。依据分离对象,设计合适的离子液体和低共熔溶剂,提高实际煤基液体分离时的萃取率和选择性;分析并解决离子液体和低共熔溶剂用于实际煤基液体各组分...