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首页> 外文期刊>Environmental Science & Technology >A Concentration-Dependent Multi-Term Linear Free Energy Relationship for Sorption of Organic Compounds to Soils Based on the Hexadecane Dilute-Solution Reference State
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A Concentration-Dependent Multi-Term Linear Free Energy Relationship for Sorption of Organic Compounds to Soils Based on the Hexadecane Dilute-Solution Reference State

机译：基于十六烷稀溶液参考状态的有机物吸附到土壤的浓度依赖的多项线性自由能关系

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摘要

A LFER of the type in the title is applied to sorption of numerous compounds to polyethylene and three soils for which sorption to natural zmatter (NOM) is presumed dominant.It provides fractional contributions to the Gibbs free energy of sorption corresponding to hydrophobic effects,dipolar/polarizability (D/P) effects in excess of the reference state,and the sum of possible specific forces such as H-bonding and pi-pi electron donor-acceptor (pi-pi EDA) interactions in excess of the reference state.Minimal inputs are the isotherm,the n-hexadecane-water partition coefficient and the Abraham pi_i parameter representing D/P effects.Sorption of all compounds to polyethylene can be described by considering only hydrophobic effects.Sorption of a calibration set of apolar compounds (aromatic and aliphatic hydrocarbons and chlorinated hydrocarbons) to the natural sorbents is well-described by a combination of hydrophobic and D/P effects.For the apolar set,D/P contributes approx15-40% (2-8% for cyclohexane) of sorption free energy.D/P effects increase with the degree of chlorination for aliphatic compounds.For aromatic compounds D/P effects increase with fused ring size but do not vary with degree of chlorination and chlorine substitution pattern.H-bonding contributes substantially to sorption of alcohols,and similarly for 2-nonanol and 2,4-dichlorophenol (33-44%).pi-pi EDA forces contribute to phenanthrene sorption in one case.The effects of concentration,sorbent aromaticity (literature NMR),and sorbent polarity [(O + N)/C] on hydrophobic and D/P contributions for all compounds indicate that (a) molecules fill sites of progressively greater hydrophilic character; (b) the energy penalty for cavity formation in the solid decreases with concentration due to plasticization and greater intermolecular contact;(c) sorbent aromatic content more than sorbent polarity controls D/P interactions.Basing free energy on an inert electrostatic chemical environment afforded by n-hexadecane permits evaluation of direct electrostatic forces in NOM that contribute to sorption.
机译：标题中的LFER类型适用于多种化合物对聚乙烯和三种土壤的吸附，其中三种土壤被认为对自然zmatter（NOM）的吸附占主导地位，它为吉布斯的吸附自由能提供了部分贡献，对应于疏水作用，偶极/极化率（D / P）效应超过参考状态，并且可能的比力之和（例如H键和pi-pi电子供体-受体（pi-pi EDA）相互作用）超过参考状态。输入为等温线，正十六烷-水分配系数和代表D / P效应的Abraham pi_i参数。仅考虑疏水效应即可描述所有化合物对聚乙烯的吸附。非极性化合物（芳香族和疏水性和D / P效应相结合很好地描述了天然吸附剂中的脂族烃和氯代烃）。对于非极性化合物，D / P贡献约15-40％（2-8％fo）环己烷）的吸附自由能.D / P效应随脂族化合物的氯化程度而增加;对于芳族化合物，D / P效应随稠合环尺寸的增加而增加，但不随氯化度和氯取代方式而变化。 pi-pi EDA力主要对醇的吸附有贡献，对2-壬醇和2,4-二氯苯酚（33-44％）的贡献也类似。在一种情况下，pi-pi EDA力对菲的吸附有贡献。 ，并且所有化合物对疏水性和D / P贡献的吸附剂极性[（O + N）/ C]表明：（a）分子填充了亲水性逐渐增强的位点； （b）由于增塑作用和更大的分子间接触，固体中形成空穴的能量损失随浓度降低;（c）吸附剂芳族含量大于吸附剂极性控制D / P相互作用。自由能基于惰性静电化学环境提供正十六烷允许评估NOM中有助于吸附的直接静电力。

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  • 来源
    《Environmental Science & Technology》 |2005年第22期|p.8817-8828|共12页
  • 作者

    DONGQIANG ZHU; JOSEPH J.PIGNATELLO;

  • 作者单位

    Department of Soil and Water,The Connecticut Agricultural Experiment Station,123 Huntington Street,P.O.Box 1106,New Haven,Connecticut 06504;

    Department of Soil and Water,The Connecticut Agricultural Experiment Station,123 Huntington Street,P.O.Box 1106,New Haven,Connecticut 06504;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 环境化学;
  • 关键词

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