论文标题
丙型2-ol的氢键和渗透 - 水液体混合物：X射线衍射实验和计算机模拟
Hydrogen bonding and percolation in propan-2-ol -- water liquid mixtures: X-ray diffraction experiments and computer simulations
论文作者
论文摘要
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics simulations, by using an all-atom parametrization of the propan-2-ol molecule and the well-known TIP4P/2005 water model, were able to provide测得的总结构因子的半定量描述。与从模拟获得的粒子坐标确定了与氢键相关的各种数量，例如氢键，环状实体的尺寸分布和簇大小分布。室温下的渗滤阈值估计在62和74摩尔％的异丙醇浓度之间，而在非常低温的情况下，计算产生的值高于90摩尔％。
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics simulations, by using an all-atom parametrization of the propan-2-ol molecule and the well-known TIP4P/2005 water model, were able to provide semi-quantitative descriptions of the measured total structure factors. Various quantities related to hydrogen bonding, like hydrogen bond numbers, size distribution of cyclic entities and cluster size distributions, have been determined from the particle co-ordinates obtained from the simulations. The percolation threshold at room temperature could be estimated to be between isopropanol concentrations of 62 and 74 molar %, whereas at very low temperature, calculations yielded a value above 90 molar %.
