Ion Association in High-Temperature Aqueous HCl Solutions. A Molecular Simulation Study
Conference
·
OSTI ID:9763
The profiles of the potential of mean force for the Cl- - H3O+ pair, as predicted by two ab initio models, are determined by constraint molecular dynamics simulation at a near-critical condition. The corresponding association constants are then determined and compared with that from conductance measurements to test the reliability of the current simulation models for HCl.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Environmental Management (EM)
- DOE Contract Number:
- AC05-96OR22464
- OSTI ID:
- 9763
- Report Number(s):
- ORNL/CP-102930; KC 03 02 04 0; ON: DE00009763
- Resource Relation:
- Conference: AIChE Annual Meeting, Dallas, TX, October 30-November 5, 1999
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics
Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study
Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS
Journal Article
·
Mon Oct 15 00:00:00 EDT 2012
· Inorganic Chemistry, 51(20):10856-10869
·
OSTI ID:9763
+1 more
Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study
Conference
·
Thu May 01 00:00:00 EDT 1997
·
OSTI ID:9763
+1 more
Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS
Journal Article
·
Wed Nov 26 00:00:00 EST 2014
· Dalton Transactions
·
OSTI ID:9763