Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, CEP 91501-970 Porto Alegre, Rio Grande do Sul, Brazil.
Brooklyn College, City University of New York, 365 Fifth Avenue, New York, New York 10016, USA.
J Chem Phys. 2017 Jun 21;146(23):234509. doi: 10.1063/1.4985626.
We performed molecular dynamics simulations of water confined within AlPO-54 nanotubes. AlPO-54 is an artificial material made of AlO and of PO in tetrahedra arranged in a periodic structure forming pores of approximately 1.3 nm in diameter. This makes AlPO-54 an excellent candidate for practical applications, such as for water filtration and desalination. In this work, the structural and dynamical properties of the confined water are analyzed for various temperatures and water loadings. We find that the water structure is controlled by the heterogeneity of the nanopore surface with the water molecules located preferentially next to the surface of oxygens of AlPO-54; consequently, at very low densities, water forms helicoidal structures in string-like arrangements.
我们对受限在 AlPO-54 纳米管内的水进行了分子动力学模拟。AlPO-54 是一种由 AlO 和 PO 四面体组成的人工材料，这些四面体按周期性结构排列形成直径约为 1.3nm 的孔。这使得 AlPO-54 成为实际应用的优秀候选材料，例如用于水过滤和海水淡化。在这项工作中，我们分析了不同温度和水负载下受限水的结构和动力学性质。我们发现，水结构受到纳米孔表面不均匀性的控制，水分子优先位于 AlPO-54 的氧原子表面附近；因此，在非常低的密度下，水会形成螺旋状结构，呈串状排列。
