Single-layer membranes for organic solvent nanofiltration: a molecular dynamics simulation and comparative experimental study.
Single-layer membranes for organic solvent nanofiltration: a molecular dynamics simulation and comparative experimental study.
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用于有机溶剂纳滤的单层膜：分子动力学模拟与对比实验研究
DOI：
10.1039/d1ra09061e
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发表时间：
2022-03-01
期刊：
影响因子：
3.9
通讯作者：
Guo H
中科院分区：
文献类型：
--
作者：
Li X;Liu Y;Liu Q;Zheng Z;Guo H
有机溶剂广泛应用于医药、化工等行业。在许多工业过程中，它们的分离和回收占能源消耗和资本成本的很大一部分。用分子模拟的方法研究了不同孔径(S原子孔径为0.6 nm、钼原子孔径为0.7 nm、S原子孔径为1.3 nm、钼原子孔径为1.4 nm)的MoS_2有机溶剂纳滤膜。预测了五种极性溶剂(甲醇、乙醇、丙醇、乙腈和丙酮)和一种非极性溶剂(正己烷)的通量。虽然0.6 nm的S孔具有较小的孔径，但它对某些有机溶剂的通量比0.7 nm的钼孔更好。通过计算各溶剂分子的平均作用力势(PMF)，证实了二硫化钼的这种选择行为。PMF表明，极性溶剂通过孔道面临更高的能量障碍，需要克服更大的阻力。通过实验和模拟测试了溶剂的渗透性，实验和模拟结果表明不同溶剂的通量变化趋势一致。溶质(扑热息痛)的存在对溶剂渗透性影响不大，具有小孔的MoS_2膜对扑热息痛的截留率为100%。本研究证实了孔化学和孔径大小在OSN中起着重要作用，MoS_2是一种很有前途的有机溶剂回收膜。
Organic solvents are widely used in pharmaceutical and chemical industries. Their separation and recovery account for a large part of energy consumption and capital cost in many industrial processes. MoS2 membranes with varying pore sizes (0.6 nm pore with S atoms, 0.7 nm pore with Mo atoms, 1.3 nm pore with S atoms, 1.4 nm pore with Mo atoms) were investigated as organic solvent nanofiltration (OSN) membranes using molecular simulation in this study. The fluxes of five polar solvents (methanol, ethanol, propanol, acetonitrile and acetone) and a nonpolar solvent (n-hexane) were predicted. Although the 0.6 nm S pore has a smaller pore size, it has a better flux for some organic solvents than the 0.7 nm Mo pore. This selective behavior of molybdenum disulfide was confirmed by calculating the potential of mean force (PMF) of each solvent molecule. The PMFs show that polar solvents face a higher energy barrier through the pore, and greater resistance needs to be overcome. After testing the permeability of solvent by experiment and simulation, the flux changes of different solvents have the same trend in experiment and simulation. The solvent permeability was slightly affected in the presence of solute (acetaminophen), and MoS2 membranes with small pores demonstrated 100% rejection rate for acetaminophen. This study confirmed that pore chemistry and pore size play important roles in OSN, and MoS2 is a promising OSN membrane for the recovery of organic solvents.
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