Ab initio molecular dynamics (AIMD) simulations of NaCl, UCl3 and NaCl-UCl3 molten salts
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Molten salt chemistry and electrochemical processes · Metallurgical Processes and Thermodynamics · Material Dynamics and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. Molten-salt reactors—history, status, and potential
2. MSRE Design and Operations Report, Part I-Description of Reactor Design
3. Experience with the Molten-Salt Reactor Experiment
4. Thermodynamic and Transport Properties for Molten Salts: Correlation Equations for Critically Evaluated Density, Surface Tension, Electrical Conductance, and Viscosity Data
5. Density, surface tension, and viscosity of uranium trichloride-sodium chloride melts10.1007/BF01121527 ↗
6. Thermophysical properties of liquid chlorides from 600 to 1600 k: Melt point, enthalpy of fusion, and volumetric expansion10.1016/j.molliq.2021.118147 ↗
7. Enthalpies of mixing in molten UCl3-NaCl system10.1080/00223131.2002.10875547 ↗
8. Thermodynamic evaluation of the NaCl–MgCl2–Ucl3–PuCl3 system10.1016/j.jnucmat.2008.01.007 ↗
9. Thermodynamic description of the constitutive binaries of the NaCl-Cl-UCl3-PuCl3 system10.1016/j.calphad.2020.101783 ↗
10. First-Principles Molecular Dynamics Simulations of UCln-NaCl (n = 3, 4) Molten Salts10.1021/acsaem.8b02157 ↗
11. Molecular dynamics simulations of structural and transport properties of molten NaCl-UCl3 using the polarizable-ion model10.1016/j.molliq.2019.112184 ↗
12. Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study10.1016/j.jnucmat.2015.05.028 ↗
13. First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic10.1016/j.molliq.2017.03.099 ↗
14. Coupled structural-thermodynamic modelling of the molten salt system NaCl-UCl310.1016/j.molliq.2021.117470 ↗
15. Ab initio molecular dynamics assessment of thermodynamic and transport properties in (K,Li)Cl and (K, Na)Cl molten salt mixtures10.1016/j.molliq.2020.115262 ↗
16. Development of robust neural-network interatomic potential for molten salt10.1016/j.xcrp.2021.100359 ↗
17. DFT Accurate Interatomic Potential for Molten NaCl from machine learning10.1021/acs.jpcc.0c08870 ↗
18. Candidate molten salt investigation for an accelerator driven subcritical core10.1016/j.jnucmat.2013.04.004 ↗
19. Actinide molten salts: A machine-learning potential molecular dynamics study10.1021/acsami.1c11358 ↗
20. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
21. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
22. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
23. PACKMOL: A package for building initial configurations for molecular dynamics simulations10.1002/jcc.21224 ↗
24. Electronic correlation effects in transition-metal sulfides10.1088/0953-8984/15/6/325 ↗
25. First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute10.1016/j.jnucmat.2014.03.014 ↗
26. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
27. Van der Waals Density Functional for General Geometries10.1103/PhysRevLett.92.246401 ↗
28. Van der Waals density functionals applied to solids10.1103/PhysRevB.83.195131 ↗
29. Comprehensive benchmarking of a density-dependent dispersion correction10.1021/ct200602x ↗
30. A generalized-gradient approximation exchange hole model for dispersion coefficients10.1063/1.3545985 ↗
31. Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)10.1021/jz2016395 ↗
32. Table of static dipole polarizabilities of the neutral elements in the periodic table10.1080/00268976.2018.1535143 ↗
33. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study10.1103/PhysRevB.57.1505 ↗
34. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method10.1103/PhysRevB.71.035105 ↗
35. Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators10.1103/PhysRevB.52.R5467 ↗
36. Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide10.1080/13642819708202343 ↗
37. Generalized Gradient Approximation Made Simple10.1103/PhysRevLett.77.3865 ↗
38. The structure of molten sodium chloride10.1088/0022-3719/8/21/018 ↗
39. Nist chemistry web book, (2021), http://webbook.nist.gov/chemistry/.
40. 8 neutron and x-ray diffraction studies on complex liquids
41. Structure and dynamic properties of molten uranium trichloride10.1016/S0925-8388(98)00087-5 ↗
42. Empirical estimation of densities in NaCl-KCl-UCl3 and NaCl-KCl-YCl3 molten salts using Redlich-Kister expansion10.1016/j.ces.2021.117086 ↗
43. McKinney · 1972
44. Molten Salts Data: Diffusion Coefficients in Single and Multi-Component Salt Systems10.1063/1.555665 ↗