抑制剂在蒙脱石表面吸附的密度泛函计算

DFT Calculations of Inhibitor Adsorption on Montmorillonite Surface

为探究环氧丙基三甲基氯化铵(NW-1)抑制蒙脱石水化膨胀的机理,基于密度泛函理论模拟计算了NW-1在蒙脱石001表面和晶层间的吸附。结果表明:NW-1在蒙脱石001表面和层间都能稳定吸附,但NW-1在Na-001表面和层间吸附主要是静电作用,在None-001表面吸附是氢键和静电引力的共同作用。在Na-001表面,NW-1中O原子与表面Na离子间有很强的库伦引力,吸附后两原子态密度整体向低能级移动,有利于体系的稳定;在None-001表面,NW-1与表面形成2氢键,增强了NW-1在表面的吸附。

To investigate the epoxypropyl trimethyl ammonium chloride（NW-1） inhibition mechanism of montmorillonite（MMT）hydration, by using the DFT method to simulate the adsorption of NW-1 on MMT 001 and internal surfaces. It was found that NW-1 could be stably adsorbed on the MMT 001 and internal surfaces. The adsorption of NW-1 on Na-001 surface and internal surfaces were mainly electrostatic effect, while the adsorption on None-001 was a common action of hydrogen bond and electrostatic attraction. On the surface of Na-001, there there was a strong coulomb gravitation between O atoms and Na ions in NW-1. After adsorption, the density of the two atoms is moving to the lower energy level and away from the Fermi level,which is conducive to the stability of the system. On the surface of None-001, NW-1 formed two hydrogen bonds with the surface, which enhanced the adsorption of NW-1 on the surface.