TY - GEN
T1 - Effects of boundary conditions on the electrospray emission behavior using molecular dynamics
AU - Mehta, Neil
AU - Levin, Deborah A.
N1 - Funding Information:
Funding for this work was provided by the Air Force Office of Scientific Research (AFOSR) through Dr. Mittat Birkan with subcontract through Michigan Technical University (MTU) 1-482970-615000-191100. We would like to thank Dr. Robert Hayes for providing us with his insight and guidance on the details of nanostructure of EAN and EtAN. We are thankful to the Department of Defense for providing us with the vital computational resources on their GARNET and to and XSEDE TACC for their use of STAMPEDE cluster.
Publisher Copyright:
© 2017 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.
PY - 2017
Y1 - 2017
N2 - The effects of ionic liquid nanostructure and long-range Coulomb interactions on the molecular dynamics electrospray simulations are discussed. Bulk structure analysis of EAN, EMIM-BF4, and EtAN is performed in the presence of an electric field and the existence of a bistatic layer is witnessed using molecular dynamics. Mechanisms that both cause and restrict the formation of these long carbon chain lamellar layers, detrimental to ion emissions, are studied using bulk simulations. Molecular dynamics is used to study the dependence of emission currents on the choice of long-range Coulomb model, Coulomb cut-off radius, and the domain periodicity for electrospray simulations of coarse-grained EMIM-BF4. It is observed that for electrospray simulations with a capillary immersed in the domain, the direct assessment of the Coulomb energy without any long-range Coulomb model and non-periodic domains provide the most accurate emission characteristics.
AB - The effects of ionic liquid nanostructure and long-range Coulomb interactions on the molecular dynamics electrospray simulations are discussed. Bulk structure analysis of EAN, EMIM-BF4, and EtAN is performed in the presence of an electric field and the existence of a bistatic layer is witnessed using molecular dynamics. Mechanisms that both cause and restrict the formation of these long carbon chain lamellar layers, detrimental to ion emissions, are studied using bulk simulations. Molecular dynamics is used to study the dependence of emission currents on the choice of long-range Coulomb model, Coulomb cut-off radius, and the domain periodicity for electrospray simulations of coarse-grained EMIM-BF4. It is observed that for electrospray simulations with a capillary immersed in the domain, the direct assessment of the Coulomb energy without any long-range Coulomb model and non-periodic domains provide the most accurate emission characteristics.
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U2 - 10.2514/6.2017-1341
DO - 10.2514/6.2017-1341
M3 - Conference contribution
AN - SCOPUS:85017261124
T3 - AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting
BT - AIAA SciTech Forum - 55th AIAA Aerospace Sciences Meeting
PB - American Institute of Aeronautics and Astronautics Inc.
T2 - 55th AIAA Aerospace Sciences Meeting
Y2 - 9 January 2017 through 13 January 2017
ER -