CAJ | 학술논문

利用分子动力学模拟探究了在不同尺寸单壁纳米碳管(例如：CNT(6,6)、CNT(7,7)、CNT(8,8)、CNT(9,9)、CNT(10,10)、CNT(11,11)等)所构筑的正渗透膜中，以不同浓度氯化钠溶液(例如：2.5、3.75、5 mol?L-1等)作为汲取液时，水和离子的正向和反向传递行为。模拟得到水通量随时间的演变情况以及汲取液中离子在纳米碳管膜中的正向和反向运动轨迹等。模拟结果表明，随着纳米碳管直径的增加，水通量随时间的变化趋势主要与管径以及水分子在管中的扩散速率有关，而汲取液中离子的反向传递则取决于膜两侧的浓度差以及离子在管口处所面对的能垒。
이용분자동역학모의탐구료재불동척촌단벽납미탄관(례여：CNT(6,6)、CNT(7,7)、CNT(8,8)、CNT(9,9)、CNT(10,10)、CNT(11,11)등)소구축적정삼투막중，이불동농도록화납용액(례여：2.5、3.75、5 mol?L-1등)작위급취액시，수화리자적정향화반향전체행위。모의득도수통량수시간적연변정황이급급취액중리자재납미탄관막중적정향화반향운동궤적등。모의결과표명，수착납미탄관직경적증가，수통량수시간적변화추세주요여관경이급수분자재관중적확산속솔유관，이급취액중리자적반향전체칙취결우막량측적농도차이급리자재관구처소면대적능루。
The influence of carbon nanotube (CNT) dimension (CNT(6,6), CNT(7,7), CNT(8,8), CNT(9,9), CNT(10,10) and CNT(11,11)) and NaCl concentrations (2.5mol?L-1, 3.75 mol?L-1 and 5 mol?L-1) on forward and reversed transport behaviours of water molecules/ions in forward osmosis membranes was explored by molecular dynamic computer simulation. Based on the computer simulation results, the relevant information inside different CNT membranes, including the evolution of water flux with time and the forward and reversed motion of ions in carbon nanotubes were acquired. The former one is closely related to the diameter of carbon nanotubes and the diffusion rate of water in the carbon nanotubes. Furthermore, the reversed penetration of ions in the draw solution depends on the concentration difference between the two sides of the membrane, and the ion energy barrier at the entrance of carbon nanotubes.