Hu Bo, Zhu Haochen
State Key Laboratory of Pollution Control and Resources Reuse, Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, 1239 Siping Rd., Shanghai, 200092, People's Republic of China.
Shanghai Institute of Pollution Control and Ecological Security, Shanghai, 200092, People's Republic of China.
Sci Rep. 2021 Sep 21;11(1):18689. doi: 10.1038/s41598-021-98326-9.
Dielectric behavior of salt aqueous solutions with various concentration in pristine and oxide graphene nanochannels has been investigated by means of molecular dynamic simulations. The motivation in performing this integrated set of simulations was to provide deep insight into the interaction between the size of the enclosure and the oxidation degree of the membrane sheets on the dielectric properties. It was shown that the dielectric permittivity of both aqueous and NaCl solution in confined phase exhibits an anisotropic behavior. The in-plane component decreases with the increase of the concentration of NaCl solution while an increase of the out-of-plane dielectric is observed and these out-of-plane components exhibit a non-monotonous trend and thus exist a critical concentration of NaCl solution with 0.2 mol/L and 0.4 mol/L for both pristine and oxide graphene nanochannels, respectively. This peculiar dielectric behavior results from the addition of ions that significantly perturb the hydrogen bonding network of the confined system, and hence leading to a fluctuation of dipolar of water molecules and dielectric permittivity.
通过分子动力学模拟研究了不同浓度盐水溶液在原始和氧化石墨烯纳米通道中的介电行为。进行这一系列综合模拟的目的是深入了解封闭空间尺寸与膜片氧化程度对介电性能的相互作用。结果表明,受限相中的水溶液和NaCl溶液的介电常数均表现出各向异性行为。面内分量随NaCl溶液浓度的增加而降低,而面外介电常数则增加,且这些面外分量呈现非单调趋势,因此原始和氧化石墨烯纳米通道的NaCl溶液临界浓度分别为0.2 mol/L和0.4 mol/L。这种特殊的介电行为是由于离子的加入显著扰乱了受限系统的氢键网络,从而导致水分子偶极矩和介电常数的波动。