We present a computational study of the adsorption of arsenic species onto a modified chitosan membrane. We found that absorbing arsenic onto a chitosan-modified membrane can be broken down into two steps: a weak hydrogen bonding occurs, followed by two-layer arsenic adsorption. The most stable arrangement is a one-side conformation, where arsenic interacts only in a certain side of the chitosan. Molecular dynamics simulations show the formation of two layers during arsenic adsorption: a primary layer with direct interactions between chitosan and arsenic molecules and a secondary layer where arsenic molecules interact with each other and the primary layer. The results of this work can be used in the context of membrane design.

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壳聚糖与砷酸的相互作用

我们提出了砷物质在改性壳聚糖膜上吸附的计算研究。我们发现壳聚糖修饰膜吸附砷可分为两个步骤：发生弱氢键，然后进行两层砷吸附。最稳定的排列是单侧构象，其中砷仅在壳聚糖的某一侧相互作用。分子动力学模拟显示砷吸附过程中形成两层：第一层是壳聚糖和砷分子之间直接相互作用的层，第二层是砷分子彼此之间以及第一层相互作用的层。这项工作的结果可用于膜设计。