Competitive Adsorption of H${_2}$O and CO${_2}$ in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite - IN2P3 - Institut national de physique nucléaire et de physique des particules Access content directly
Journal Articles Journal of Physical Chemistry C Year : 2018

Competitive Adsorption of H${_2}$O and CO${_2}$ in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite

Geoffrey M. Bowers
  • Function : Author
Andrey G. Kalinichev
R. James Kirkpatrick
  • Function : Author

Abstract

The intercalation of H2O, CO2, and other fluid species in expandable clay minerals (smectites) may play a significant role in controlling the behavior of these species in geological C-sequestration and enhanced petroleum production and has been the subject of intensive study in recent years. This paper reports the results of a computational study of the effects of the properties of the charge balancing, exchangeable cations on H2O and CO2 intercalation in the smectite mineral, hectorite, in equilibrium with an H2O-saturated supercritical CO2 fluid under reservoir conditions using Grand Canonical Molecular Dynamics (GCMD) methods. The results show that the intercalation behavior is greatly different with cations with relatively low hydration energies and high affinities for CO2 (here Cs+) than with cations with higher hydration energies (here Ca2+). With Cs+, CO2 intercalation occurs in a 1-layer structure and does not require H2O intercalation, whereas with Ca2+ the presence of a sub-monolayer of H2O is required for CO2 intercalation. The computational results provide detailed structural, dynamical and energetic insight into the differences in intercalation behavior and are in excellent agreement with in situ experimental XRD, IR, quartz crystal microbalance, and NMR results for smectite materials obtained under reservoir conditions.
Fichier principal
Vignette du fichier
loganathan-jpcc-2018b.pdf (1.27 Mo) Télécharger le fichier
Origin Files produced by the author(s)
Loading...

Dates and versions

in2p3-01891516 , version 1 (09-10-2018)

Identifiers

Cite

Narasimhan Loganathan, Geoffrey M. Bowers, A. Ozgur Yazaydin, Andrey G. Kalinichev, R. James Kirkpatrick. Competitive Adsorption of H${_2}$O and CO${_2}$ in 2-Dimensional Nano-Confinement: GCMD Simulations of Cs- and Ca-Hectorite. Journal of Physical Chemistry C, 2018, 122 (41), pp.23460-23469. ⟨10.1021/acs.jpcc.8b06602⟩. ⟨in2p3-01891516⟩
2 View
0 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More