期刊
出版社
ROYAL SOC
DOI: 10.1098/rsta.2015.0019
关键词
aqueous systems; confined fluids; molecular simulation
资金
- Sloan Foundation via the Deep Carbon Observatory
- Department of Energy, Office of Basic Energy Sciences, Geosciences [DE-SC0006878]
- Marie Curie Career Initiation Grant
- DOE Office of Science [DE-AC02-05CH11231]
All-atom equilibrium molecular dynamics simulations were employed to investigate the behaviour of aqueous methane confined in 1-nm-wide pores obtained from different materials. Models for silica, alumina and magnesium oxide were used to construct the slit-shaped pores. The results show that methane solubility in confined water strongly depends on the confining material, with silica yielding the highest solubility in the systems considered here. The molecular structure of confined water differs within the three pores, and density fluctuations reveal that the silica pore is effectively less 'hydrophilic' than the other two pores considered. Comparing the water fluctuation autocorrelation function with local diffusion coefficients of methane across the hydrated pores we observed a direct proportional coupling between methane and water dynamics. These simulation results help to understand the behaviour of gas in water confined within narrow subsurface formations, with possible implications for fluid transport.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据