Title :
Molecular dynamic simulation of electron bubble transport in n-hexane liquid
Author :
Funakawa, T. ; Balachandran, Wamadeva
Author_Institution :
Dept. of Design & Syst. Eng., Brunel Univ., Uxbridge, UK
Abstract :
Mobility and diffusion coefficient of an electron in hydrocarbon liquid is calculated by molecular dynamics (MD) simulation. Electron bubble model is used as an electron status in the liquid, which consists of n-hexane molecule of flexible chain model. Rattle algorithm is used for the time evaluation of molecular motion, and temperature and simulation volume are kept constant. The electric field, which is driven by integrating Coulomb potential, is employed on the electron bubble. Simulation results of the present study shows acceptable agreement compared to published data since the experimental results used in This work includes hydrodynamics phenomena as well.
Keywords :
bubbles; electrical conductivity; electrohydrodynamics; electrostatics; ion mobility; liquid theory; molecular dynamics method; Coulomb potential; charged particle physics; computational electrostatics; electrohydrodynamics phenomena; electron bubble transport; electron diffusion coefficient; electron mobility coefficient; hydrocarbon liquid; molecular dynamic simulation; molecular motion evaluation; n-hexane liquid; rattle algorithm; Computational modeling; Computer industry; Design engineering; Electron mobility; Electrostatic analysis; Hydrocarbons; Hydrodynamics; Physics computing; Systems engineering and theory; Temperature;
Conference_Titel :
Industry Applications Conference, 2004. 39th IAS Annual Meeting. Conference Record of the 2004 IEEE
Print_ISBN :
0-7803-8486-5
DOI :
10.1109/IAS.2004.1348803
