Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium.
نویسندگان
چکیده
We have calculated the viscosity and self-diffusion coefficients of plutonium in the liquid phase using quantum molecular dynamics (QMD) and in the dense-plasma phase using orbital-free molecular dynamics (OFMD), as well as in the intermediate warm dense matter regime with both methods. Our liquid metal results for viscosity are about 40% lower than measured experimentally, whereas a previous calculation using an empirical interatomic potential (modified embedded-atom method) obtained results 3-4 times larger than the experiment. The QMD and OFMD results agree well at the intermediate temperatures. The calculations in the dense-plasma regime for temperatures from 50 to 5000 eV and densities about 1-5 times ambient are compared with the one-component plasma (OCP) model, using effective charges given by the average-atom code INFERNO. The INFERNO-OCP model results agree with the OFMD to within about a factor of 2, except for the viscosity at temperatures less than about 100 eV, where the disagreement is greater. A Stokes-Einstein relationship of the viscosities and diffusion coefficients is found to hold fairly well separately in both the liquid and dense-plasma regimes.
منابع مشابه
Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation
In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....
متن کاملLocal thermodynamics of a magnetized, anisotropic plasma
Related Articles Transport properties of multicomponent thermal plasmas: Grad method versus Chapman-Enskog method Phys. Plasmas 20, 023504 (2013) Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature Phys. Plasmas 19, 122712 (2012) Reactive and internal contributions to the thermal...
متن کاملMixing of equations of state for xenon-deuterium using density functional theory
Related Articles Local thermodynamics of a magnetized, anisotropic plasma Phys. Plasmas 20, 022506 (2013) Transport properties of multicomponent thermal plasmas: Grad method versus Chapman-Enskog method Phys. Plasmas 20, 023504 (2013) Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high tempe...
متن کاملTransport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
In this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as r...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 83 2 Pt 2 شماره
صفحات -
تاریخ انتشار 2011