Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
3.1. Electron Density Profiles Normal to the {010} Surface
3.2. Atomic Density Maps for Water at the {010} Surface
3.3. Water Density at the [101] Steps
3.4. Water Residence Times
3.5. Adsorption of Ions
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Site | Time (ns) | |
---|---|---|
Hydrogen Out | Hydrogen In | |
L1/L’1 | 20.1 | 31.1 |
L2/L’2 | 9.9 | 17.1 |
L3/L’3 | 9.9 | 10.5 |
L4/L’4 | 10.3 | 10.9 |
U1/U’1 | 2.7 | 3.1 |
U2/U’2 | 3.6 | 7.3 |
U3/U’3 | 13.7 | 10.4 |
U4/U’4 | 7.4 | 11.3 |
U5/U’5 | 12.2 | 4.2 |
Ion | Height of Minimum (Å) | G (kJ/mol) |
---|---|---|
Ca | 5.60 | 0.96 |
PO | 5.99 | 8.52 |
HPO | 4.82 | −3.81 |
HPO | 4.18 | −13.13 |
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Garcia, N.A.; Raiteri, P.; Vlieg, E.; Gale, J.D. Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface. Minerals 2018, 8, 334. https://doi.org/10.3390/min8080334
Garcia NA, Raiteri P, Vlieg E, Gale JD. Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface. Minerals. 2018; 8(8):334. https://doi.org/10.3390/min8080334
Chicago/Turabian StyleGarcia, Natalya A., Paolo Raiteri, Elias Vlieg, and Julian D. Gale. 2018. "Water Structure, Dynamics and Ion Adsorption at the Aqueous {010} Brushite Surface" Minerals 8, no. 8: 334. https://doi.org/10.3390/min8080334