UNIFAC模型用于技术和生态分析目的的物理化学特性计算

IF 2.4 Q2 MINING & MINERAL PROCESSING Journal of Mining Institute Pub Date : 2023-04-13 DOI:10.31897/pmi.2023.41
V. Povarov, I. Efimov
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引用次数: 1

摘要

环境监测的现代发展矢量导致了不同生态毒物的定性和定量分析方法的细化。许多研究面临着缺乏已研究化合物的同分异构体和同源物的信息。由于分离或合成某些化合物的困难,这个问题不能总是通过实验来解决;解决方案的群论的使用将部分帮助;利用它们,计算生态毒物在水中的溶解度或两种不混溶溶剂之间的分配系数。这些参数对于解决分析问题和生态问题很重要。辛醇-水体系的分配系数与生物体内不同化合物积累的可能性有关;正己烷-乙腈体系的分配系数可用于气相色谱分析。在水中的溶解度与生态毒物在水体中的积累以及它们的转移能力密切相关。本文介绍了UNIFAC模型解决物理化学问题的能力,并以计算实际生态毒物的性质为例,根据现有的热力学数据。所得计算值与实验值进行了比较。在芘衍生物的情况下,首次使用相关基团模型计算熔解热和熔化温度,获得了溶解度数据。
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Применение модели UNIFAC в расчете физико-химических свойств экотоксикантов для технологических и экоаналитических целей
Modern development vector of environmental monitoring leads to elaboration of analytical methods for qualitative and quantitative analysis of different ecotoxicants. Many studies face the lack of information on isomers and homologues of already studied compounds. This problem cannot always be solved experimentally due to the difficulty of separating or synthesizing certain compounds; the use of group theories of solutions will help partly; using them, solubility in water or partition coefficient between two immiscible solvents is calculated for ecotoxicants. These parameters are important for solving the analytical and ecological problems. The partition coefficient in the octanol – water system is associated with a possibility of accumulation of different compounds in living organisms; the partition coefficient in the hexane – acetonitrile system can be used in gas chromatographic analysis. Solubility in water is closely associated with accumulation of ecotoxicants in water bodies, as well as with their ability to be transferred. This paper presents the capabilities of the UNIFAC model for solving physicochemical problems using the example of calculating the properties of real ecotoxicants on the basis of the available thermodynamic data. All the obtained calculated values were compared with those determined experimentally. In the case of pyrene derivatives, solubility data were obtained for the first time using a correlation group model to calculate the heat of fusion and melting temperature.
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来源期刊
Journal of Mining Institute
Journal of Mining Institute MINING & MINERAL PROCESSING-
CiteScore
7.50
自引率
25.00%
发文量
62
审稿时长
8 weeks
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