Structure, dynamics and vibrational spectrum of supercritical CO2/H2O mixtures from ab initio molecular dynamics as a function of watercluster formation
Abstract
In this study, we investigate the effect of
* Corresponding authors
a
Chemical Physics and Analysis, FCSD, Pacific Northwest National Laboratory, Richland, USA
E-mail:
Vanda.Glezakou@pnl.gov
b Catalysis Science, FCSD, Pacific Northwest National Laboratory, Richland, USA
c Applied Geology and Geochemistry, EED, Pacific Northwest National Laboratory, Richland, USA
In this study, we investigate the effect of
V. Glezakou, R. Rousseau, L. X. Dang and B. P. McGrail, Phys. Chem. Chem. Phys., 2010, 12, 8759 DOI: 10.1039/B923306G
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