First principles molecular dynamics maps out complete mineral surface acidity landscape
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
In “Interfacial structures and acidity constants (pKa) of goethite from first principles molecular dynamics simulations,” authors Y. Zhang, X. Lui, J. Cheng, and X. Lu apply First Principles molecular dynamics (FPMD, also called Density Functional Theory MD, DFT/MD, or ab initio MD, AIMD), to evaluable the complete set of acidity constants (pKa) of the hydroxyl groups on the most prominent goethite crystal facets. The pKa of these OH and OH$$^+_2$$ groups are compared with available data from the multisite complexation (MUSIC) model traditionally used to estimate pKa on mineral surfaces. The authors have presented eloquent rationale for the importance and implications of understanding goethite acidity constants in room temperature geochemistry settings. In this paper, I focus on the computational aspects, the strengths of FPMD, and its possibilities.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- Grant/Contract Number:
- AC04-94AL85000; NA0003525
- OSTI ID:
- 1782572
- Report Number(s):
- SAND--2021-0930J; 693666
- Journal Information:
- American Mineralogist, Journal Name: American Mineralogist Journal Issue: 11 Vol. 106; ISSN 0003-004X
- Publisher:
- Mineralogical Society of AmericaCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional
Journal Article
·
Thu Dec 12 19:00:00 EST 2019
· Journal of Physical Chemistry Letters
·
OSTI ID:1608287