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Modeling the distribution of aluminum speciation in soil water equilibria with the mineral phase jurbanite 用矿物相jurbanite模拟土壤水平衡中铝形态的分布
Pub Date : 2005-01-01 DOI: 10.1021/bk-2004-0872.ch008
Wangmi Chen
This paper presents the use of an equilibrium-based computer model to investigate the speciation of Al in soil solutions that are assumed to be in equilibrium with mineral phase jurbanite.The model predicts the distribution of various inorganic Al species,Al-organic matter complexes,and polymeric-Al species in solution as a function of pH.Using input data from several published sources, the model was used to demonstrate how change in soil solution composition will impact Al solution chemistry in equilbrium with several possible Al solid phases: jurbanite,basaluminite,alunite and gibbsite.Emphasis was placed on jurbanite due to its reported presence in soils impacted by acidic deposition.In the presence of jurbanite,the model predicts that SO4 2- will have a substantial influence on the distribution of Al species and the concentration of total soluble Al,while the concentrations of organically complexed and fluoride complexed Al are minimal in the pH range studied.The model was also used to predict Al speciation for published soil solution data, assuming the soil solutions were in equilibrium with jurbanite.Predicted concentrations of total dissolved Al,inorganic Al and Al-or-ganic complexes agreed within an order of total dissolved Al,inorganic Al and Al-organic complexes agreed within an order of magnitude,however,the model consistently over predicts dissolved concentrations using the current set of equilibrium constants.Nevertheless,the model results imply that the presence and subsequent dissolution of jurbanite in soils impacted by acidic deposition will markedly influence soil solution Al chemistry.
本文提出了一个基于平衡的计算机模型的使用,以调查的形式在土壤溶液中,被认为是在平衡与矿物相jurbanite。该模型预测了溶液中各种无机Al、Al-有机质络合物和聚合物Al的分布,并将其作为ph的函数。该模型利用来自多个已发表来源的输入数据,演示了土壤溶液成分的变化将如何影响铝溶液化学平衡,包括几种可能的铝固相:朱绿石、玄武岩、明矾石和三水铝石。重点放在jurbanite,因为它的报告存在于受酸性沉积影响的土壤。该模型预测,当存在jurbanite时,SO4 2-将对Al的种类分布和总可溶性Al的浓度产生实质性影响,而有机络合Al和氟络合Al的浓度在研究的pH范围内最小。该模型还用于预测已发表的土壤溶液数据的Al物种形成,假设土壤溶液与jurbanite处于平衡状态。总溶解铝、无机铝和有机铝络合物的预测浓度在总溶解铝的一个数量级内一致,无机铝和有机铝络合物的预测浓度在一个数量级内一致,然而,使用当前的平衡常数集,该模型始终高于预测溶解浓度。然而,模型结果表明,受酸性沉积影响的土壤中朱榕石的存在和随后的溶解将显著影响土壤溶液铝的化学性质。
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计算机与应用化学
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