Prediction of Na+/NH4+ Exchange in Faujasite Zeolite by Molecular Dynamics Simulation and Thermodynamic Integration Method

被引:8
|
作者
Wang, Lin
Sun, Huai [1 ]
机构
[1] Shanghai Jiao Tong Univ, Sch Chem & Chem Engn, Shanghai 200240, Peoples R China
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 27期
基金
美国国家科学基金会;
关键词
PARTICLE MESH EWALD; ION-EXCHANGE; CATION LOCATION; SYNTHETIC ZEOLITES; MONTE-CARLO; FORCE-FIELD; Y ZEOLITE; AMMONIUM; DIFFRACTION; ADSORPTION;
D O I
10.1021/jp403326n
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics simulations and thermodynamic integration method are used free energy, differences when replacing Na+ with NH4+ in hydrated faujasite (Y-type) zeolite and in an aqueous solution of these cations. Force field parameters are optimized by quantum mechanics density functional theory calculations and then validated by calculating cation distributions in dehydrated zeolite and differences in hydration free energies of the cations. Using force field and Monte Carlo simulations, we predict cation distributions at different sites of hydrated zeolite with different mole fractions of NH4+. The free energy changes upon replacement of Na+ with NH4+ at different sites are calcnlated based on the predicted distributions. The statistically weighted average of the free energy differences, of Na+/NH4+ exchange in zeolite is compared that in an aqueous solution of the cations. The equilibrium isotherm is predicted and found to agree well with experimental data.
引用
收藏
页码:14051 / 14060
页数:10
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