Overlimiting current near a nanochannel a new insight using molecular dynamics simulations

Abstract In this paper, we report for the first time overlimiting current near a nanochannel using all-atom molecular dynamics (MD) simulations. Here, the simulated system consists of a silicon nitride nanochannel integrated with two reservoirs. The reservoirs are filled with $${0.1} \, \hbox {M}$$...

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Main Authors:	D. Manikandan, Vishal V. R. Nandigana
Format:	article
Language:	EN
Published:	Nature Portfolio 2021
Subjects:	Medicine R Science Q
Online Access:	https://doaj.org/article/b3c36be2403d4d109d301ccfeacc8c6f
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spelling	oai:doaj.org-article:b3c36be2403d4d109d301ccfeacc8c6f2021-12-02T16:24:52ZOverlimiting current near a nanochannel a new insight using molecular dynamics simulations10.1038/s41598-021-94477-x2045-2322https://doaj.org/article/b3c36be2403d4d109d301ccfeacc8c6f2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-94477-xhttps://doaj.org/toc/2045-2322Abstract In this paper, we report for the first time overlimiting current near a nanochannel using all-atom molecular dynamics (MD) simulations. Here, the simulated system consists of a silicon nitride nanochannel integrated with two reservoirs. The reservoirs are filled with $${0.1} \, \hbox {M}$$ 0.1 M potassium chloride (KCl) solution. A total of $${\sim } 1.1$$ ∼ 1.1 million atoms are simulated with a total simulation time of $${\sim } 1 {\mu s}$$ ∼ 1 μ s over $${\sim }$$ ∼ 30000 CPU hours using 128 core processors (Intel(R) E5-2670 2.6 GHz Processor). The origin of overlimiting current is found to be due to an increase in chloride ( $${Cl^-}$$ C l - ) ion concentration inside the nanochannel leading to an increase in ionic conductivity. Such effects are seen due to charge redistribution and focusing of the electric field near the interface of the nanochannel and source reservoir. Also, from the MD simulations, we observe that the earlier theoretical and experimental postulations of strong convective vortices resulting in overlimiting current are not the true origin for overlimiting current. Our study may open up new theories for the mechanism of overlimiting current near the nanochannel interconnect devices.D. ManikandanVishal V. R. NandiganaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q D. Manikandan Vishal V. R. Nandigana Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
description	Abstract In this paper, we report for the first time overlimiting current near a nanochannel using all-atom molecular dynamics (MD) simulations. Here, the simulated system consists of a silicon nitride nanochannel integrated with two reservoirs. The reservoirs are filled with $${0.1} \, \hbox {M}$$ 0.1 M potassium chloride (KCl) solution. A total of $${\sim } 1.1$$ ∼ 1.1 million atoms are simulated with a total simulation time of $${\sim } 1 {\mu s}$$ ∼ 1 μ s over $${\sim }$$ ∼ 30000 CPU hours using 128 core processors (Intel(R) E5-2670 2.6 GHz Processor). The origin of overlimiting current is found to be due to an increase in chloride ( $${Cl^-}$$ C l - ) ion concentration inside the nanochannel leading to an increase in ionic conductivity. Such effects are seen due to charge redistribution and focusing of the electric field near the interface of the nanochannel and source reservoir. Also, from the MD simulations, we observe that the earlier theoretical and experimental postulations of strong convective vortices resulting in overlimiting current are not the true origin for overlimiting current. Our study may open up new theories for the mechanism of overlimiting current near the nanochannel interconnect devices.
format	article
author	D. Manikandan Vishal V. R. Nandigana
author_facet	D. Manikandan Vishal V. R. Nandigana
author_sort	D. Manikandan
title	Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
title_short	Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
title_full	Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
title_fullStr	Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
title_full_unstemmed	Overlimiting current near a nanochannel a new insight using molecular dynamics simulations
title_sort	overlimiting current near a nanochannel a new insight using molecular dynamics simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b3c36be2403d4d109d301ccfeacc8c6f
work_keys_str_mv	AT dmanikandan overlimitingcurrentnearananochannelanewinsightusingmoleculardynamicssimulations AT vishalvrnandigana overlimitingcurrentnearananochannelanewinsightusingmoleculardynamicssimulations
_version_	1718384131545497600

Overlimiting current near a nanochannel a new insight using molecular dynamics simulations

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