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Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study
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10.1063/1.4725543
/content/aip/journal/jcp/136/21/10.1063/1.4725543
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4725543

Figures

Image of FIG. 1.
FIG. 1.

Snapshots of nanoparticles floating at liquid/vapor interfaces: (a) monatomic LJ liquid and θ c = 137°; (b) monatomic LJ liquid and θ c = 29°; (c) 100-bead chain polymeric liquid and θ c = 93°. Only a small portion (100σ × 100σ × 100σ) of the simulation cell is shown in each snapshot.

Image of FIG. 2.
FIG. 2.

Contact angle θ c vs. nanoparticle-liquid interaction strength A ns for different liquids: monatomic LJ liquid (circles), 10-bead chain polymeric liquid (triangles), and 100-bead chain polymeric liquid (squares). Uncertainties in θ c are ∼1° − 2°, smaller than the symbol size. Lines are guides to the eye.

Image of FIG. 3.
FIG. 3.

Probability density distribution Pz p ) of nanoparticle positions in the z-direction, where δz p is the deviation of the position of a nanoparticle from the instantaneous mean of all nanoparticles. Data are for ϕ = 0.54, θ c = 93°, and various liquids: monatomic LJ liquid (circles), 10-bead chain polymeric liquid (triangles), and 100-bead chain polymeric liquid (squares). Lines are the corresponding Gaussian fits.

Image of FIG. 4.
FIG. 4.

The pair distribution function g(r). Lines in all main panels are for the monatomic LJ liquid: (a) θ c = 93° and ϕ = 0.45 (solid), 0.54 (dashed), 0.73 (dotted); (b) ϕ = 0.73 and θ c = 137° (solid), 93° (dashed), 51° (dotted); (c) ϕ = 0.54 and θ c = 137° (solid), 93° (dashed), 51° (dotted); (d) ϕ = 0.45 and θ c = 137° (solid), 93° (dashed), 51° (dotted). Inset of (c): The dashed line is for the monatomic LJ liquid and the dashed-dotted line is for the polymeric liquid consisting of 100-bead chains; for both lines ϕ = 0.54 and θ c = 93°.

Image of FIG. 5.
FIG. 5.

The pair distribution function g(r) for nanoparticles at the liquid/vapor interface for the LJ monatomic liquid at θ c = 93° (dashed lines) compared to results of 2D simulations (solid lines) for ϕ = 0.45 (red, with the lowest peaks), 0.54 (green, with the medium peaks), and 0.73 (blue, with the highest peaks).

Image of FIG. 6.
FIG. 6.

Density plots of S(q) in the q x -q y plane for θ c = 93° and the monatomic LJ liquid at ϕ = 0.54 (left) and 0.73 (middle), and the 100-bead chain polymeric liquid at ϕ = 0.54 (right).

Image of FIG. 7.
FIG. 7.

(a) The fraction of nanoparticles, f 6, having exactly six neighbors and (b) the N-H order parameter m 6 vs. the nanoparticle density ϕ for nanoparticles on the surface of the monatomic LJ liquid at various contact angles: θ c = 137° (circles); θ c = 93° (triangles); θ c = 51° (squares). Results of 2D simulations are shown with diamonds. Lines are guides to the eye.

Image of FIG. 8.
FIG. 8.

(a) Mean square displacement ⟨Δr 2⟩ vs. time t. The top three datasets are for the monatomic LJ liquid at ϕ = 0.45 and θ c = 137°; ϕ = 0.54 and θ c = 137°; ϕ = 0.54 and θ c = 93°. The second to bottom (bottommost) dataset is for the polymeric liquid consisting of 10-bead (100-bead) chains at ϕ = 0.54 and θ c = 93°.

Image of FIG. 9.
FIG. 9.

(a) Diffusion coefficient D and (b) ballistic time t b vs. the true nanoparticle density for nanoparticles floating on the surface of the monatomic LJ liquid at various contact angles: θ c = 137° (circles), θ c = 93° (triangles), θ c = 51° (squares), θ c = 29° (diamonds). is the same as ϕ except for θ c = 29°, where . Lines are guides to the eye.

Tables

Generic image for table
Table I.

Comparison of values of contact angle (θ c ), viscosity (η), and diffusion coefficient (D) for nanoparticles floating on the surface of the monatomic LJ and 10-bead polymeric liquid at ϕ = 0.54.

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/content/aip/journal/jcp/136/21/10.1063/1.4725543
2012-06-05
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4725543
10.1063/1.4725543
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