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Published in:
Generation of Nanodroplets and Its Applications Read chapter Read first chapter

2013 | OriginalPaper | Chapter

13. Water Nanodroplets: Molecular Drag and Self-assembly

Authors : J. Russell, B. Wang, N. Patra, P. Král

Published in: Nanodroplets

Publisher: Springer New York

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Abstract

Directed transport and self-assembly of nanomaterials can potentially be facilitated by water nanodroplets, which could carry reactants or serve as a selective catalyst. We show by molecular dynamics simulations that water nanodroplets can be transported along and around the surfaces of vibrated carbon nanotubes. We show a second transport method where ions intercalated in carbon and boron-nitride nanotubes can be solvated at distance in polarizable nanodroplets adsorbed on their surfaces. When the ions are driven in the nanotubes by electric fields, the adsorbed droplets are dragged together with them. Finally, we demonstrate that water nanodroplets can activate and guide the folding of planar graphene nanostructures.

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previous chapter Brownian Deposition of Nanodroplets and Nanofiber Growth via “Vapor–Liquid–Solid” Route
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Footnotes
1
In the MD simulations, we apply the Langevin dynamics with 0.01 ps−1 damping coefficient, to minimize the unphysical loss of momentum [16], and the time step is 1 fs. The systems are simulated as NVT ensembles inside periodic cells of the following sizes: Fig. 13.9 (55 × 35 × 35 nm3), Fig. 13.10 (up) (30 × 35 × 35 nm3), Fig. 13.10 (bottom) (30 × 35 × 35 nm3), Fig. 13.11 (15 × 85 × 25 nm3), Fig. 13.12 (20 × 120 × 20 nm3), and Fig. 13.14 (20 × 75 × 20 nm3). The graphene–water (or graphene–graphene) binding energies are calculated as the difference of the total vdW energy of the system, when the system components are at the normal binding distance, and when they are separated by 5 nm. Averaging of the energies is done over 100 consecutive frames of the simulation trajectory, with a 1 ps time interval.
 
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Metadata
Title
Water Nanodroplets: Molecular Drag and Self-assembly
Authors
J. Russell
B. Wang
N. Patra
P. Král
Copyright Year
2013
Publisher
Springer New York
Book
Nanodroplets

Print ISBN: 978-1-4614-9471-3

Electronic ISBN: 978-1-4614-9472-0

Copyright Year: 2013

DOI
https://doi.org/10.1007/978-1-4614-9472-0_13

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