Thermodynamic properties of metaschoepite predicted from density functional perturbation theory
Journal Article
·
· Chemical Physics Letters
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada, Las Vegas, NV (United States)
Density functional perturbation theory (DFPT) calculations of the thermodynamic properties of metaschoepite, (UO2)802(OH)12•10H20, are reported. Using a recently revised crystal structure of metaschoepite, the predicted molar entropy and isobaric heat capacity are overall significantly smaller than previous calculations using an earlier orthorhombic crystal structure model. The present DFPT calculations also show large differences between the thermo-dynamic functions of metaschoepite and schoepite, which might reflect the change in phonon properties upon removal of two H20 molecules per formula unit and alteration of the H-bonded interlayer water network from schoepite to metaschoepite.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5); USDOE
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1670745
- Alternate ID(s):
- OSTI ID: 1775637
- Report Number(s):
- SAND2020-7387J; 687474
- Journal Information:
- Chemical Physics Letters, Vol. 757; ISSN 0009-2614
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Similar Records
Structure–thermodynamics relationship of schoepite from first-principles
Schoepite and dehydrated schoepite
Thermochemistry of uranium compounds: XVI, Calorimetric determination of the standard molar enthalpy of formation at 298.15 K, low-temperature heat capacity, and high-temperature enthalpy increments of UO{sub 2}(OH){sub 2} {center_dot} H{sub 2}O (schoepite)
Journal Article
·
Tue Sep 24 00:00:00 EDT 2019
· Physical Chemistry Chemical Physics. PCCP
·
OSTI ID:1670745
Schoepite and dehydrated schoepite
Conference
·
Thu Aug 01 00:00:00 EDT 1996
·
OSTI ID:1670745
Thermochemistry of uranium compounds: XVI, Calorimetric determination of the standard molar enthalpy of formation at 298.15 K, low-temperature heat capacity, and high-temperature enthalpy increments of UO{sub 2}(OH){sub 2} {center_dot} H{sub 2}O (schoepite)
Technical Report
·
Sat Aug 01 00:00:00 EDT 1987
·
OSTI ID:1670745
+2 more