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Molecular Dynamics Simulations of the Wetting Behavior of Carbon Nanotubes in Liquid Copper
Applied Research Associates Inc., Raleigh, USA.
University West, Department of Engineering Science, Division of Subtractive and Additive Manufacturing. (PTW)
2018 (English)In: Computers & Fluids, ISSN 0045-7930, E-ISSN 1879-0747, Vol. 172, p. 19-28Article in journal (Refereed) Published
Abstract [en]

Although it is generally agreed that carbon is not wetted by liquid copper, the degree of rejection for a Single Wall Carbon Nanotube (SWCNT) has not been quantified. This paper presents Molecular Dynamics (MD) simulations to quantify the magnitude of resistance liquid copper imposes on a (5,5) SWCNT under static and dynamic intrusion scenarios. Two new sets of coefficients for the Morse potential model are proposed that better predict interfacial behavior between liquid copper and carbon. The proposed models, after being validated using empirically observed contact angle data for liquid copper and carbon, are used to investigate the wettability of a (5,5) single-walled carbon nanotube in liquid copper. It was found that the force required to submerge an initially un-wetted SWCNT into liquid copper under static conditions is higher than the expected force calculated from macro-scale fluid dynamic theory. The results indicate that a perturbation in the liquid copper surface reduces the force required for the SWCNTs to become incorporated in the liquid copper.

Place, publisher, year, edition, pages
2018. Vol. 172, p. 19-28
Keywords [en]
Molecular dynamics, Morse potential, surface tension, wetting behavior, Liquid copper
National Category
Manufacturing, Surface and Joining Technology
Research subject
ENGINEERING, Manufacturing and materials engineering
Identifiers
URN: urn:nbn:se:hv:diva-12701DOI: 10.1016/j.compfluid.2018.06.004Scopus ID: 2-s2.0-85056415250OAI: oai:DiVA.org:hv-12701DiVA, id: diva2:1231125
Note

Available online 15 June 2018

Available from: 2018-07-05 Created: 2018-07-05 Last updated: 2019-03-21Bibliographically approved

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Tu, Juei-feng

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