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Title: Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals

Authors:
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Department of Physics, Sapienza University of Rome, Rome, Italy
  2. Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA
  3. Department of Physics, University of Illinois Urbana-Champaign, Champaign, llinois 61801, USA
  4. Department of Physical and Chemical Sciences, University of L’Aquila, L’Aquila, Italy, Maison de la Simulation, CEA, CNRS, Univ. Paris-Sud, UVSQ, Université Paris-Saclay, 91191 Gif-sur-Yvette, France
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1405552
Grant/Contract Number:
AC52-07NA27344; NA DE-NA0001789
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 10; Related Information: CHORUS Timestamp: 2018-02-14 15:33:55; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., and Pierleoni, Carlo. Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals. United States: N. p., 2018. Web. doi:10.1063/1.5001387.
Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., & Pierleoni, Carlo. Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals. United States. doi:10.1063/1.5001387.
Rillo, Giovanni, Morales, Miguel A., Ceperley, David M., and Pierleoni, Carlo. 2018. "Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals". United States. doi:10.1063/1.5001387.
@article{osti_1405552,
title = {Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals},
author = {Rillo, Giovanni and Morales, Miguel A. and Ceperley, David M. and Pierleoni, Carlo},
abstractNote = {},
doi = {10.1063/1.5001387},
journal = {Journal of Chemical Physics},
number = 10,
volume = 148,
place = {United States},
year = 2018,
month = 3
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 30, 2018
Publisher's Accepted Manuscript

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  • The Monte Carlo simulation (MCS) of the thermalization of low-energy electrons (epsilon< or approx. =0.1 eV) due to the rotationally inelastic and elastic collisions in normal H/sub 2/ (J. Chem. Phys. 79, 3367 (1983), referred to as I) is extended to high-energy subexcitation electrons (epsilonapprox.1 eV) by taking into account the vibrationally inelastic collisions and using available experimental cross section data. The MCS is performed for the thermalization of subexcitation electrons with the initial Maxwell, delta function, or Platzman velocity distribution at the initial effective electron temperature 10/sup 3/< or =T/sub e/(0)< or =3 x 10/sup 4/ K in normalmore » H/sub 2/ at the gas temperature 77< or =T< or =10/sup 3/ K. The electron velocity distribution deviates significantly from the local Maxwell distribution (MD) even for the initial Maxwell distribution owing to the vibrationally and rotationally inelastic collisions. Consequently, the degradation of the effective electron temperature T/sub e/ (reduced mean electron energy) is slower than that obtained with the MD assumption. The thermalization time tau/sub th/ when T/sub e//T = 1.1 is insensitive to the initial electron velocity distribution and effective electron temperature. At T> or approx. =300 K, tau/sub th/ is about 70% larger than that for the MD, where tau/sub th/ is dominated by the rotationally inelastic collisions. At the low gas temperature T = 77 K, tau/sub th/ is about 160% larger than that for the MD, where tau/sub th/ is dominated by the elastic collisions.« less
  • Electron properties in a parallel plate capacitively coupled rf discharge are studied with results from a Monte-Carlo simulation. Time averaged, spatially dependent electron distributions are computed by integrating, in time, electron trajectories as a function of position while oscillating the applied electric field at rf frequencies. The dc component of the sheath potential is solved for in a self-consistent manner during the simulation. For conditions where the secondary emission coefficient for electrons from the electrodes is large, the electron distribution is spatially differentiated, being dominated by an e-beam component near the electrodes while being nearly in equilibrium with the appliedmore » electric field in the body of the plasma. The dc component of the sheath potential is found to be a function of the ratio lambda/d, where lambda is the electron mean free path and d is the electrode spacing.« less