Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces.
Journal Article
·
· The Journal of Physical Chemistry
- Sandia National Laboratories, Albuquerque, NM
- Sandia National Laboratories, Unknown, Unknown
Abstract not provided.
- Research Organization:
- Sandia National Laboratories.; Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- DE-AC04-94AL85000
- OSTI ID:
- 1141030
- Report Number(s):
- SAND2014-1682J; 505068
- Journal Information:
- The Journal of Physical Chemistry, Related Information: Proposed for publication in The Journal of Physical Chemistry.
- Country of Publication:
- United States
- Language:
- English
Similar Records
Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces.
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
Force field development for molecular dynamics simulations of clay minerals.
Journal Article
·
Fri Nov 01 00:00:00 EDT 2013
· The Journal of Physical Chemistry C
·
OSTI ID:1141030
+1 more
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
Journal Article
·
Wed Jun 28 00:00:00 EDT 2017
· Journal of Physical Chemistry. C
·
OSTI ID:1141030
+1 more
Force field development for molecular dynamics simulations of clay minerals.
Conference
·
Mon Oct 01 00:00:00 EDT 2012
·
OSTI ID:1141030