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首页> 外文期刊>Environmental toxicology and chemistry >A THERMODYNAMICS-BASED ESTIMATION MODEL FOR ADSORPTION OF ORGANIC COMPOUNDS BY CARBONACEOUS MATERIALS IN ENVIRONMENTAL SORBENTS
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A THERMODYNAMICS-BASED ESTIMATION MODEL FOR ADSORPTION OF ORGANIC COMPOUNDS BY CARBONACEOUS MATERIALS IN ENVIRONMENTAL SORBENTS

机译:基于热力学的环境吸附剂中碳材料吸附有机化合物的估算模型

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摘要

A model was developed to estimate Langmuir affinities for adsorption of low-polarity organic compounds from either water or air by carbonaceous sorbents. Sorption enthalpies and entropies provided the basic information for the description of sorption affinities in terms of the entropy of melting and either solubility in water or vapor pressure. For m-xylene, polycyclic aromatic hydrocarbons (PAHs) and chlorobenzenes on 10 different sorbents, 80% of the measured sorption affinities fall within a factor of four of the model estimates. Equations for the limiting distribution coefficients in terms of either octanol-air (K_(OA)) or octanol-water partition (K_(OW)) coefficients were derived from regressions of calculated affinities combined with an estimated relation between experimental Langmuir sorption capacities and K_(OW). Estimated soot-water distribution coefficients were within a factor of three of measured data for polychlorobiphenyls (PCBs) and lower molecular weight PAHs on automotive soot samples and captured the dependence of PCB distribution coefficients on the extent of ortho substitution. For higher molecular weight PAHs, sorption was underestimated. For soot in sediment-water distribution coefficients of PAHs and PCBs, estimated values captured both the trend of measured data with K_(OW) and the dependence on sorbate planarity. Tentative application to aerosol-air distribution explained the observed independence of distribution coefficient-K_(OA) relations for PCBs on the extent of ortho substitution and suggested nonequilibrium conditions for PAHs in comparison with recent measurements.
机译:建立了一个模型,以估算朗格缪尔对含碳吸附剂从水或空气中吸附低极性有机化合物的亲和力。吸附焓和熵根据熔融熵和在水或蒸气压中的溶解度提供了描述吸附亲和力的基本信息。对于10种不同吸附剂上的间二甲苯,多环芳烃(PAH)和氯苯,测得的吸附亲和力的80%属于模型估计值的四分之一。辛醇-空气(K_(OA))或辛醇-水分配系数(K_(OW))的极限分布系数方程是从计算的亲和力回归以及实验朗格缪尔吸附能力和K_之间的估计关系得出的(OW)。估计的烟灰水分配系数在汽车烟灰样品上的多氯联苯(PCBs)和较低分子量PAHs的测量数据的三倍之内,并捕获了PCB分配系数对邻位取代程度的依赖性。对于较高分子量的PAH,吸附率被低估了。对于多环芳烃和多氯联苯的沉积物水分配系数中的烟尘,估计值既捕获了具有K_(OW)的测量数据趋势,又捕获了对吸附物平面度的依赖性。气溶胶-空气分布的初步应用解释了与邻位取代程度相比,PCBs的分布系数-K_(OA)关系的独立性,以及与最近的测量结果相比,PAHs的非平衡条件。

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