Mass Transport Properties of LiDU Mixtures from Orbital Free Molecular Dynamics Simulations and a PressureMatching Mixing Rule
Abstract
Mass transport properties for LiDU mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting threecomponent (Li, D, U) system. To obtain transport coefficients for LiDU mixtures of different (LiD){sub x}U{sub (1x)} compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, {rho}, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressurematching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk{sub B}T/V + P{sub e},more »
 Authors:

 Los Alamos National Laboratory
 Publication Date:
 Research Org.:
 Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
 Sponsoring Org.:
 DOE/LANL
 OSTI Identifier:
 1042987
 Report Number(s):
 LAUR1221806
TRN: US1203068
 DOE Contract Number:
 AC5206NA25396
 Resource Type:
 Technical Report
 Country of Publication:
 United States
 Language:
 English
 Subject:
 Plasma Physics & Fusion Technology(70); BENCHMARKS; DIFFUSION; ELECTRONS; FUNCTIONALS; MIXTURES; PHASE SPACE; SELFDIFFUSION; SHEAR; TRANSPORT; VISCOSITY
Citation Formats
Burakovsky, Leonid, Kress, Joel D., and Collins, Lee A. Mass Transport Properties of LiDU Mixtures from Orbital Free Molecular Dynamics Simulations and a PressureMatching Mixing Rule. United States: N. p., 2012.
Web. doi:10.2172/1042987.
Burakovsky, Leonid, Kress, Joel D., & Collins, Lee A. Mass Transport Properties of LiDU Mixtures from Orbital Free Molecular Dynamics Simulations and a PressureMatching Mixing Rule. United States. https://doi.org/10.2172/1042987
Burakovsky, Leonid, Kress, Joel D., and Collins, Lee A. Thu .
"Mass Transport Properties of LiDU Mixtures from Orbital Free Molecular Dynamics Simulations and a PressureMatching Mixing Rule". United States. https://doi.org/10.2172/1042987. https://www.osti.gov/servlets/purl/1042987.
@article{osti_1042987,
title = {Mass Transport Properties of LiDU Mixtures from Orbital Free Molecular Dynamics Simulations and a PressureMatching Mixing Rule},
author = {Burakovsky, Leonid and Kress, Joel D. and Collins, Lee A.},
abstractNote = {Mass transport properties for LiDU mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting threecomponent (Li, D, U) system. To obtain transport coefficients for LiDU mixtures of different (LiD){sub x}U{sub (1x)} compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, {rho}, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressurematching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk{sub B}T/V + P{sub e}, is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass selfdiffusion coefficient for species {alpha}, D{sub {alpha}}, the mutual diffusion coefficient for species {alpha} and {beta}, D{alpha}{beta}, and the shear viscosity, {eta}, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.},
doi = {10.2172/1042987},
url = {https://www.osti.gov/biblio/1042987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {5}
}