CORRELATION FOR ESTIMATING SOLUBILITY OF OXIDIZED COAL IN ETHANOLAMINE

The effect of reaction time in aerial oxidation of Assam coal on variation in moisture with wt% solubility in ethanolamine is presented. The effects of variation in helium density, specific energy, carboxyl acidity, and acid equivalent values on wt% solubilities of oxidized coal in ethanolamine are also highlighted. It is observed that progressive increase of oxidation time caused an increase in the moisture content and wt% solubility of oxidized coal in ethanolamine. The solubility of oxidized coal is found to correlate linearly with helium density, specific energy, acid equivalents, and carboxyl acidity on univariate basis with correlation coefficients of 0.88, 0.996, 0.992, and 0.995, respectively.     

[Ir(ppy)2(py-x)]+配合物的密度泛函理论研究

从理论上研究了一系列[Ir(ppy)2(py-H)]+ (1),[Ir(ppy)2(py-pr]+ (2),[Ir(ppy)2(py-pz)]+(3) [ppy=苯基吡啶,py=双（吡唑-1-基）甲烷,pr=吡咯,pz=吡唑]配合物的几何构型和光谱特征。采用密度泛函和单激发组态相互作用方法优化了基态和激发态结构,用含时密度泛函结合溶剂化模型计算三个分子在CH2Cl2溶剂中的光谱特征。基态优化得到Ir-N1、Ir-N4和Ir-N6与相应的实验值符合良好,激发态几何构型相对于基态变化较小,这与斯托克斯频移现象相符。配合物1-3的最低能吸收分别在399.07 nm、401.68 nm和396.15 nm,其磷光发射分别在513.00 nm、513.78 nm和510.38 nm,其最高占据轨道(HOMO)主要由金属Ir和配体ppy占据,而分子1和2最低空轨道(LUMO)均为ppy配体占据的π*型轨道,其跃迁属性为金属到配体和配体内部的电荷转移(MLCT/ILCT)跃迁,分子3的LUMO是由ppy和py配体占据的π*型轨道,其跃迁属性仅为金属到配体(py)的跃迁(MLCT)。研究结果表明,在非共轭配体py上引入取代基团不会对配合物发光颜色产生重要影响。     

Measurement of thermal conductivity,viscosity and density of ionic liquid [EMIM][DEP]-based nanofluids☆

This article studied experimentally the effect of multi-wall carbon nanotubes(MWCNTs)on the thermo physical properties of ionic liquid-based nanofluids.The nanofluids were composed of ionic liquid,1-ethyl-3-methylimidazolium diethylphosphate [EMIM][DEP],or its aqueous solution[EMIM][DEP](1)+ H_2O(2)and MWCNTs without any surfactants.The thermal conductivity,viscosity and density of the nanofluids were measured experimentally.The effects of the mass fraction of MWCNTs,temperature and the mole fraction of water on the thermo physical properties of nanofluids were studied.Results show that the thermal conductivity of nanofluids increases within the range of 1.3%–9.7% compared to their base liquids,and have a well linear dependence on temperature.The viscosity and density of the nanofluids exhibit a remarkable increase compared with those of the base liquids.Finally,the correlation of the effective thermal conductivity and viscosity of the nanofluids was made using the models in the literatures.     

Radial density distribution of fractal clusters

The radial density distributions of fractal clusters generated in both DLCA and RLCA conditions by Monte-Carlo off-lattice cluster-cluster aggregation have been investigated. It has been computed by averaging a large number of clusters of same mass to form an average cluster, which is then considered as spherically symmetric. It is found that the radial density distribution, calculated using the mass center of the cluster as the center point, does not follow the fractal scaling, as sometimes assumed in the literature. An empirical model has been proposed to describe the dependence of the radial density distribution on the number of particles in the cluster. The obtained radial density distribution is used to compute permeability profile of the fractal cluster using several literature models, which is then applied to estimate the cluster hydrodynamic radius, R_h, by considering the cluster as a porous permeable object and using the solution of Brinkman equations for the fluid flow inside the cluster. The so obtained R_h values are compared to those in the literature, computed using the Kirkwood-Riseman (KR) theory. It has been found that, among the five permeability models examined, only the model proposed by Davis (Proceedings of the Institution of Mechanical Engineers Part B 1, 185) provides results in good agreement with those obtained using the KR model. Furthermore, it has been verified that the R_h values are insensitive to the model used for the density distribution.     

Processing of mesocarbon microbeads to high-performance materials: Part I. Studies towards the sintering mechanism

Owing to their exceptional properties, carbon-carbon composites have a variety of important applications. One attractive approach for the efficient and low-cost production of such materials is to utilize the unique sintering ability of mesocarbon microbeads (MCMB). However, the mechanism of MCMB sintering is not fully understood. In this work, detailed studies are made towards this goal, using dilatometric, thermogravimetric, and mass spectrometry techniques along with microstructural analysis. It is shown by independent measurements that significant changes in pycnometric density, mass loss, and shrinkage all occur in the same temperature range (800-1200 K). Based on the obtained results, a new explanation is suggested for the high sinterability of the investigated material, which includes two main stages: (i) neck formation between particles by a viscous phase non-densifying sintering mechanism (<800 K); (ii) rapid sample shrinkage due to crystallographic transformations leading to changes of theoretical particle density in the temperature range 800-1200 K.     

Molar volume of eutectic solvents as a function of molar composition and temperature☆

The conventional Rackett model for predicting liquid molar volume has been modified to cater for the effect of molar composition of the Deep Eutectic Solvents (DES). The experimental molar volume data for a group of commonly used DES has been used for optimizing the improved model. The data involved different molar compositions of each DES. The validation of the new model was performed on another set of DESs. The average relative deviation of the model on the training and validation datasets was approximately 0.1%while the Rackett model gave a relative deviation of more than 1.6%. The modified model deals with variations in DES molar com-position and temperature in a more consistent way than the original Rackett model which exhibits monotonic performance degradation as temperature moves away from reference conditions. Having the composition of the DES as a model variable enhances the practical utilization of the predicting model in diverse design and process simulation applications.     

以CH_2和LiH为例验证分子的洪特多重度规则

以CH2和Li H分子为例,采用DFT/3-21+G*方法和基组,在垂直和绝热跃迁约束条件下,优化了它们的分子构型;计算了电子组态相同,而自旋态不同的分子(低自旋和高自旋态)物种的最低单点能量。结果发现,无论在垂直还是绝热变化过程,也不论化学键距变化的多少,总会存在分子的洪特多重度关系:高自旋态轨道能总会比其低自旋态的轨道能量更低,也更为稳定。     

抗癌药紫杉醇及其衍生物多西他赛药理及毒理性质的密度泛函研究

采用密度泛函理论B3LYP方法在STO-3G基组上对抗癌药紫杉醇和多西紫杉醇分子进行优化并进行理论计算,对它们的分子构型、偶极距、红外光谱(IR)、紫外光谱(UV-Vis)、NBO电荷分布进行了分析。结果表明,紫杉醇和多西紫杉醇发挥其药理和毒理作用的最大可能部位在酰胺基的N原子上。     

Effects of bimetallic catalyst composition and growth parameters on the growth density and diameter of carbon nanotubes

Multi-wall carbon nanotubes (MWNTs) were synthesized by catalytic decomposition of acetylene over Fe, Ni and Fe-Ni bimetallic catalysts supported on alumina under various controlled conditions. The growth density and diameter of CNTs were markedly dependent on the activation time of catalysts in H₂ atmosphere, reaction time, reaction temperature, flow rate of acetylene, and catalyst composition. Bimetallic catalysts were apt to produce narrower diameter of CNTs than single metal catalysts. For the growth of CNTs at 600 ‡C under 10/100 seem flow of C₂H₂/H₂ mixture, the narrowest diameter about 20 nm was observed at the reaction time of 1 h for 20Fe : 20Ni : 60Al₂O₃ catalyst, but at that of 1.5 h for 10Fe : 30Ni : 60Al₂O₃ catalyst. It was considered that the diameter and density of CNTs decreased with the increase of the growth time mainly due to hydrogen etching. The growth of CNTs followed the tip growth mode.     

Approach from physicochemical aspects in membrane filtration

In membrane filtration, solution environment factors such as pH and solvent density are important in controlling the filtration rate and the rejection of the particles and/or the macromolecules. The filtration rate and the rejection in membrane filtration have been investigated from physicochemical aspects. It was shown that the properties of the filter cake formed on the membrane surface play a vital role in determining the filtration rate in mem-brane filtration. It was clearly demonstrated that such filtration behaviors as the filtration rate and the rejection are highly dependent on the electrical nature of the particles and/or the macromolecules. Furthermore, it was shown that the solvent density ρ has a large effect on the steady filtration rate in upward ultrafiltration.