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Lattice model for water-solute mixtures

机译:水溶质混合物的晶格模型

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A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction of solute/solvent is controlled by tuning the energy interactions between the patches of ALG model. We have studied three set of parameters, resulting in, hydrophilic, inert, and hydrophobic interactions. Extensive Monte Carlo simulations were carried out, and the behavior of pure components and the excess properties of the mixtures have been studied. The pure components, water (solvent) and solute, have quite similar phase diagrams, presenting gas, low density liquid, and high density liquid phases. In the case of solute, the regions of coexistence are substantially reduced when compared with both the water and the standard ALG models. A numerical procedure has been developed in order to attain series of results at constant pressure from simulations of the lattice gas model in the grand canonical ensemble. The excess properties of the mixtures, volume and enthalpy as the function of the solute fraction, have been studied for different interaction parameters of the model. Our model is able to reproduce qualitatively well the excess volume and enthalpy for different aqueous solutions. For the hydrophilic case, we show that the model is able to reproduce the excess volume and enthalpy of mixtures of small alcohols and amines. The inert case reproduces the behavior of large alcohols such as propanol, butanol, and pentanol. For the last case (hydrophobic), the excess properties reproduce the behavior of ionic liquids in aqueous solution. Published by AIP Publishing.
机译:提出了一种用于研究缔合液体混合物的晶格模型。溶剂和溶质通过采用缔合晶格气(ALG)模型进行建模。溶质/溶剂相互作用的性质是通过调整ALG模型各小片之间的能量相互作用来控制的。我们研究了三组参数,分别是亲水,惰性和疏水相互作用。进行了广泛的蒙特卡洛模拟,并研究了纯组分的行为和混合物的过量性质。纯组分(水(溶剂)和溶质)具有非常相似的相图,呈现出气相,低密度液相和高密度液相。在溶质的情况下,与水和标准ALG模型相比,共存区域显着减少。为了在恒定压力下通过大正则合集中的晶格气模型的模拟获得一系列结果,已经开发了一种数值程序。对于模型的不同相互作用参数,已经研究了混合物的过量性质,体积和焓作为溶质分数的函数。我们的模型能够很好地定性地再现不同水溶液的过量体积和焓。对于亲水性情况,我们表明该模型能够再现小醇和胺混合物的过量体积和焓。惰性情况重现了大醇(如丙醇,丁醇和戊醇)的行为。对于最后一种情况(疏水的),多余的特性再现了离子液体在水溶液中的行为。由AIP Publishing发布。

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