(360be) Monte Carlo Simulations Predicting Adsorption of 1,4-Dioxane in All-Silica Zeolites

1,4-dioxane is used to manufacture both industrial and consumer products. Its stability, solubility, and widespread use have affected drinking water sources. Consequently, the U.S. Environmental Protection Agency has classified it as an emerging organic contaminant and a probable human carcinogen by all routes of exposure¹. However, the incompetence of conventional remediation processes demonstrates the need for an effective treatment strategy.

Separation with nanoporous materials requires high capacity and selectivity to adsorb 1,4-dioxane preferentially and exclude water and its co-contaminants². We propose to use hydrophobic all-silica zeolites with optimal pore sizes to selectively adsorb 1,4-dioxane from water. The TraPPE united-atom model for 1,4-dioxane³ was validated by reproducing its vapor-liquid equilibrium properties using Gibbs ensemble Monte Carlo simulations, with Self-Adapting Fixed-Endpoint Configurational-Bias Monte Carlo (SAFE-CBMC) to sample the flexible ring configurations of 1,4-dioxane. This model and TraPPE-zeo⁴ were used to predict 1,4-dioxane adsorption in different zeolite frameworks, investigate the adsorption mechanism, and analyze favorable host-guest interactions into zeolite channels under environmental conditions.

This material is based upon work supported by the National Science Foundation under Grant No. 2138938

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