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Title: Molecular dynamics simulations of evaporation-induced nanoparticle assembly

Abstract

While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present large scale molecular dynamics simulations of the evaporation-induced assembly of nanoparticles suspended in a liquid that evaporates in a controlled fashion. The quality of the nanoparticle crystal formed just below the liquid/vapor interface is found to be better at relatively slower evaporation rates, as less defects and grain boundaries appear. This trend is understood as the result of the competition between the accumulation and diffusion times of nanoparticles at the liquid/vapor interface. When the former is smaller, nanoparticles are deposited so fast at the interface that they do not have sufficient time to arrange through diffusion, which leads to the prevalence of defects and grain boundaries. Our results have important implications in understanding assembly of nanoparticles and colloids in non-equilibrium liquid environments.

Authors:
 [1];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565002
Grant/Contract Number:  
AC02-05CH11231; AC04-94AL85000; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 138; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Cheng, Shengfeng, and Grest, Gary S. Molecular dynamics simulations of evaporation-induced nanoparticle assembly. United States: N. p., 2013. Web. doi:10.1063/1.4789807.
Cheng, Shengfeng, & Grest, Gary S. Molecular dynamics simulations of evaporation-induced nanoparticle assembly. United States. doi:10.1063/1.4789807.
Cheng, Shengfeng, and Grest, Gary S. Fri . "Molecular dynamics simulations of evaporation-induced nanoparticle assembly". United States. doi:10.1063/1.4789807. https://www.osti.gov/servlets/purl/1565002.
@article{osti_1565002,
title = {Molecular dynamics simulations of evaporation-induced nanoparticle assembly},
author = {Cheng, Shengfeng and Grest, Gary S.},
abstractNote = {While evaporating solvent is a widely used technique to assemble nano-sized objects into desired superstructures, there has been limited work on how the assembled structures are affected by the physical aspects of the process. We present large scale molecular dynamics simulations of the evaporation-induced assembly of nanoparticles suspended in a liquid that evaporates in a controlled fashion. The quality of the nanoparticle crystal formed just below the liquid/vapor interface is found to be better at relatively slower evaporation rates, as less defects and grain boundaries appear. This trend is understood as the result of the competition between the accumulation and diffusion times of nanoparticles at the liquid/vapor interface. When the former is smaller, nanoparticles are deposited so fast at the interface that they do not have sufficient time to arrange through diffusion, which leads to the prevalence of defects and grain boundaries. Our results have important implications in understanding assembly of nanoparticles and colloids in non-equilibrium liquid environments.},
doi = {10.1063/1.4789807},
journal = {Journal of Chemical Physics},
number = 6,
volume = 138,
place = {United States},
year = {2013},
month = {2}
}

Journal Article:
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Figures / Tables:

FIG. 1 FIG. 1: Snapshots of a NP solution withmore » $L$$x$ = $\sqrt{3}$$L$y/2 = 271$σ$ : (a) the equilibrated solution before the evaporation of solvent (containing ∼7.1 million LJ atoms); (b) after 52% (∼3.7 million atoms) of the solvent had evaporated at a fixed rate 2.35 × 10−4 $τ$−1 $σ$−2 for 1.85 × 105$τ$ ; (c) after 52% (∼3.7 million atoms) of the solvent had evaporated into a vacuum for 2.9 × 104$τ$ ; (d) the same system as in (c), but the system had re-equilibrated for 3.4 × 104$τ$ after the evaporation was stopped. For clarity in (a)–(d) only about a quarter of the system in the x-y plane is shown. (e)–(h) Side views of the NP distribution for systems in (a)–(d), respectively; the dashed lines indicate the location of the liquid/vapor interface. (i)–(l) Top views of NPs in the top layer for systems in (a)–(d), respectively; colors are based on an order parameter $\bar{(\psi_6)}$ for each NP as defined in Sec. III A.« less

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