采用分子动力学方法分析303.15 K时,添加不同量异辛醇的水或溴化锂水溶液汽液界面的微观结构,发现:未吸收水蒸气时,当异辛醇较少时,醇分子在界面处分布不均匀;当异辛醇较多时,异辛醇在界面处均匀分布,但排列比较松散;随着异辛醇数目的继续增加,异辛醇在界面处形成双层结构.异辛醇亲水羟基中的氢与阴离子存在氢键作用,而阳离子与异辛醇的氧之间存在着较强的静电相互作用.在非平衡条件下,采用分子动力学方法对添加或未添加正辛醇的溴化锂水溶液吸收水蒸气的动态过程模拟0到100 ps,发现:加有正辛醇的溴化锂水溶液与未添加正辛醇的溴化锂水溶液相比,吸收的水分子数目明显增多.
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