We address key issues regarding the behavior at aqueous-CO2 solutions under extreme silica confinement, including (a) how surface polarity and mismatch affect the interfacial structure, (b) how interfacial overlapping affects the confined fluid composition, and (c) how contaminants might affect the preferential adsorption and composition of the interfacial layers. This effort comprises isobaric-isothermal/grand-canonical molecular dynamics simulations of aqueous-CO2 systems based on a recently optimized force-field parameterization for the accurate and simultaneous representation of the water-rich CO2 and CO2-rich phases at LLE conditions 1. Based on this study we illustrate how the interplay between different types of fluid-surface interactions and extreme fluid confinement, i.e., strong overlapping of interfacial structures, can induce a drying out of the pore environment whose immediate consequence is a significant enhancement of the pore CO2 concentration relative to that of the corresponding bulk environment 2.(1) Vlcek, L.; Chialvo, A. A.; Cole, D. R. JCP B 2011  , 115, 8775.(2) Chialvo, A. A.; Vlcek, L.; Cole, D. R. JCP C 2012  , 116, 13904. This work was supported as part of the �Center for Nanoscale Control of Geologic CO2�, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Behavior of aqueous CO<sub>2</sub> environments under extreme silica confinement: Modeling challenges, molecular simulation insights, and macroscopic implications

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Behavior of aqueous CO2 environments under extreme silica confinement: Modeling challenges, molecular simulation insights, and macroscopic implications

Behavior of aqueous CO₂ environments under extreme silica confinement: Modeling challenges, molecular simulation insights, and macroscopic implications