TY - GEN
T1 - Octree Based Coloumb Interaction Model for Electrospray MD Simulations
AU - Mehta, Neil A.
AU - Levin, Deborah A.
N1 - Publisher Copyright:
© 2018 IEEE.
PY - 2018/6/24
Y1 - 2018/6/24
N2 - Molecular dynamics simulations have been successfully used to recreate the emission process of electro sprays for ionic liquids, such as, EMIM-BF41. From our previous work2, it was observed that the non-homogeneous charge distribution and non-periodic simulation domain, inherent to electrospray simulations, can lead to errors due to improper selection of long-range Coulomb interaction models and the Coulomb cut-off radius. Among currently available Coulomb interaction models, the direct Coulomb method with a large cut-off radius of 40 Å proved to be the most accurate. However, a large cut-off radius also makes this method computationally expensive. In this work, we propose a new octree-based Coulomb interaction model, which uses a modified Barnes-Hut3 algorithm to compute Coulomb interactions in a non-periodic simulation domain with highly non-homogeneous charge distributions.
AB - Molecular dynamics simulations have been successfully used to recreate the emission process of electro sprays for ionic liquids, such as, EMIM-BF41. From our previous work2, it was observed that the non-homogeneous charge distribution and non-periodic simulation domain, inherent to electrospray simulations, can lead to errors due to improper selection of long-range Coulomb interaction models and the Coulomb cut-off radius. Among currently available Coulomb interaction models, the direct Coulomb method with a large cut-off radius of 40 Å proved to be the most accurate. However, a large cut-off radius also makes this method computationally expensive. In this work, we propose a new octree-based Coulomb interaction model, which uses a modified Barnes-Hut3 algorithm to compute Coulomb interactions in a non-periodic simulation domain with highly non-homogeneous charge distributions.
UR - http://www.scopus.com/inward/record.url?scp=85118945006&partnerID=8YFLogxK
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U2 - 10.1109/ICOPS35962.2018.9575804
DO - 10.1109/ICOPS35962.2018.9575804
M3 - Conference contribution
AN - SCOPUS:85118945006
T3 - IEEE International Conference on Plasma Science
BT - ICOPS 2018 - 45th IEEE International Conference on Plasma Science
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 45th IEEE International Conference on Plasma Science, ICOPS 2018
Y2 - 24 June 2018 through 28 June 2018
ER -