Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting.Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds,which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

DEM investigation of weathered rocks using a novel bond contact model

The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.

Chemical Composition and Crystal Structure of the Eggshell of the Green Crested Lizard Bronchocela cristatella(Agamidae)

The majority of extant reptiles are oviparous and produce eggs with three major components:embryo,yolk,and eggshell.The eggshell is species-specific and more diverse in squamate reptiles than in other amniote taxa.Here,we study the crystal structure,chemical composition,and bonding states of the eggshell of the green crested lizard Bronchocela cristatella.X-ray diffractometer(XRD)analysis showed the existence of two clearly defined and distinguishable crystalline phases,aragonite and calcite.Using the XRD data and a unit cell refinement routine,we identified two sets of cell parameters:a=4.956 A,b=7.965 A,and c=5.734 A for the aragonite phase;a=4.987 A,b=4.987 A,and c=17.056 A for the calcite structure.We used x-ray photoelectron spectroscopy to examine detailed elemental composition and bonding states and found that the eggshell was composed primarily of elements C,N,Ca,and O,with C,N and O bonded to various types of hybridization in the protein of the eggshell membrane.The Ca:C:O ratio for the calcium carbonate yielded a value of-7:8:21,which is close to the expected stoichiometric value of CaCO3.