Molecular Dynamics Simulation of Water-Phenol Mixtures'' Diffusion through α-ZrP CTAB Membrane

• Main Authors: Yu-Hui Tseng, 曾玉惠
• Other Authors: Cheng-Lung Chen
• Format: Others
• Language: zh-TW
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/96977875420406052266

碩士 === 國立中山大學 === 化學系研究所 === 100 === Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules. MD has now been widely used in materials, biochemical and pharmaceutical research. In recent years, zirconium phosphate (ZrP) compounds developed a new type of multi-function mediated porous materials, which the crystalline α-zirconium phosphate (α-ZrP) is a cationic layered compounds, with a neat layer structure and easy to design. Cetyl trimethyl ammonium bromide (CTAB) is a cationic surfactant, it’s one kind of ammonium salt of a long carbon chain as hydrophobic groups. Ion exchange can occur with other exchangeable cations. In this study, we first use CTAB inserted into α-ZrP interlayer to prepare α-ZrP-CTAB material. Second, we add phenol solution in the system, and use molecular dynamics simulations to observe the solution’s penetration and adsorption. The result shows that pure water can permeate through α-ZrP CTAB membrane, and pure phenol will be adsorbed by the α-ZrP-CTAB membrane. If we add phenol solution, the water molecules can pass through the α-ZrP-CTAB membrane but phenol molecule can’t. It can achieve the effect of separation of the mixed solution. Last we simulate phenolate solution system. The result shows that the number of phenolate molecule enter the membrane is less than phenol molecule in phenol solution. This result is also consistent with the experiments mentioned in the literature.