1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Molecular simulation of bundle-like crystal nucleation from n-eicosane melts
Rent:
Rent this article for
USD
10.1063/1.3608056
/content/aip/journal/jcp/135/2/10.1063/1.3608056
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3608056

Figures

Image of FIG. 1.
FIG. 1.

Probability distributions of local order parameter p 2(i), calculated using 5 different values for the cutoff radius r p2.

Image of FIG. 2.
FIG. 2.

Evolution of characteristic variables for a system of 336 n-eicosane chains during a typical MD simulation, after quenching from 400 to 250 K at t = 0. (a) Potential energy and volume per chain. (b) Size of the largest nucleus, n max, and the global orientation order parameter P 2.

Image of FIG. 3.
FIG. 3.

The first-passage time of the largest nucleus size, n max, from one MD simulation of a system of 336 n-eicosane chains quenched from 400 to 250 K at t = 0. The open circles are simulation data, and the solid line is the formula of Eq. (10), with n*, τ*, and Z parameterized to fit the simulation data.

Image of FIG. 4.
FIG. 4.

The probability distribution of τ*, n*, and Z, parameters obtained by fitting the first-passage time Eq. (10) to each of the 56 independent MD simulations: (a) τ* and the exponential fitting; (b) n* and the Gaussian fitting; (c) Z and the Gaussian fitting. A waiting time τ = 10 ns was subtracted from τ* for the fitting and two systems that nucleate within τ were excluded from all fittings.

Image of FIG. 5.
FIG. 5.

The first-passage time of the largest nucleus size, n max, from one MD simulation of a system of 336 n-eicosane chains quenched from 400 to 250 K at t = 0, using three different parameter sets to define the crystal nucleus.

Image of FIG. 6.
FIG. 6.

The free energy of formation for a crystal nucleus in a melt of 336 n-eicosane chains at 250, 265, and 280 K, respectively.

Image of FIG. 7.
FIG. 7.

A snapshot of a crystal nucleus that consists of 130 united atoms from a MC simulation of a melt of 336 n-eicosane chains at 250 K: (a) end view, showing only those united atoms that are part of the nucleus; (b) side view, showing only those united atoms that are part of the nucleus; (c) side view, showing all united atoms belonging to chains that participate in the nucleus. United atoms in the crystal phase are black, while those in the melt phase are red.

Image of FIG. 8.
FIG. 8.

The free energy of formation, the thickness and the radius as a function of nucleus size, n, for a crystal nucleus observed in a melt of 336 n-eicosane chains by Monte Carlo simulation at three different temperatures, (a) 250 K, (b) 265 K, and (c) 280 K. (+) = nucleus free energy from simulation; (Δ) = thickness l of nucleus; (◻) = radius r of nucleus. Two fitting schemes to the cylinder model Eq. (1) were used: dashed curve = two-parameter (σ e , σ s ) fitting and solid curve = three-parameter (σ e , σ s , ΔG v ) fitting.

Tables

Generic image for table
Table I.

Potential energy per chain and average density of n-eicosane systems at pressure P = 1 atm and several different temperatures.

Generic image for table
Table II.

The crystal nucleation free energy and critical nucleus size at several temperatures for an n-eicosane melt containing 336 chains.

Generic image for table
Table III.

Crystal-liquid interfacial free energy of n-eicosane molecules.

Loading

Article metrics loading...

/content/aip/journal/jcp/135/2/10.1063/1.3608056
2011-07-12
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular simulation of bundle-like crystal nucleation from n-eicosane melts
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3608056
10.1063/1.3608056
SEARCH_EXPAND_ITEM