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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]
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  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 Laboratory (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.
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Cheng, Shengfeng, & Grest, Gary S. Molecular dynamics simulations of evaporation-induced nanoparticle assembly. United States. https://doi.org/10.1063/1.4789807
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Cheng, Shengfeng, and Grest, Gary S. Fri . "Molecular dynamics simulations of evaporation-induced nanoparticle assembly". United States. https://doi.org/10.1063/1.4789807. https://www.osti.gov/servlets/purl/1565002.
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@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 = {Fri Feb 08 00:00:00 EST 2013},
month = {Fri Feb 08 00:00:00 EST 2013}
}
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Journal Article:
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https://doi.org/10.1063/1.4789807
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Cited by: 49 works
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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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    Works referencing / citing this record:

    Molecular Dynamics Study on Liquid film Evaporation on the Fractal Rough Surfaces
    journal, August 2019

    Temporal evolution of concentration and microstructure of colloidal films during vertical drying: a lattice Boltzmann simulation study
    journal, January 2020

    • Chun, Byoungjin; Yoo, Taehyung; Jung, Hyun Wook
    • Soft Matter, Vol. 16, Issue 2
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    Assembly by solvent evaporation: equilibrium structures and relaxation times
    journal, January 2019

    Experimental and theoretical evidence for molecular forces driving surface segregation in photonic colloidal assemblies
    journal, September 2019

    Influence of hydrodynamic interactions on stratification in drying mixtures
    journal, July 2018

    • Statt, Antonia; Howard, Michael P.; Panagiotopoulos, Athanassios Z.
    • The Journal of Chemical Physics, Vol. 149, Issue 2
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    Dynamic Stratification in Drying Films of Colloidal Mixtures
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    Experimental and theoretical evidence for molecular forces driving surface segregation in photonic colloidal assemblies
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