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Hybrid particle-field molecular dynamics simulations for dense polymer systems
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View: Figures


Image of Chart 1.
Chart 1.

The iteration scheme proposed for hybrid MD-SCF simulations.

Image of FIG. 1.
FIG. 1.

Two strategies for the construction of a density grid are compared. In the first case, (top of the figure) according to the particle positions, value of the density in a cell is evaluated by counting the total number of particles in that cell. In the second case (higher order alternative) considering also the position of each particle inside the cell a fraction of this particle is assigned to each cell vertex.

Image of FIG. 2.
FIG. 2.

Geometry of particles fraction assignment in a two-dimensional case. The fraction assigned to a given vertex is proportional to the area of a rectangle whose diagonal is the line connecting the particle position and the mesh point on the opposite side of the cell.

Image of FIG. 3.
FIG. 3.

Two-dimensional density maps corresponding to a test configuration containing two -pentane molecules in all trans conformation laying in the plane at different grid resolutions (starting from the top , 0.83, and 0.66 Å).

Image of FIG. 4.
FIG. 4.

Schematized geometry of particle fraction assignment for the case of three-dimensional lattice employed in this paper.

Image of FIG. 5.
FIG. 5.

Gradients defined on a staggered lattice, the density gradients are defined on the center of each face (staggered lattice points) of the cube surrounding a density lattice point (see Fig. 2, two-dimensional case, where crosses show the points on which the derivatives of the density are defined).

Image of FIG. 6.
FIG. 6.

Temperature behavior in hybrid MD-SCF simulations at different density grid resolutions.

Image of FIG. 7.
FIG. 7.

Probability distribution of end-to-end distances for different grid resolutions compared with the results of the particle-particle MD simulations.

Image of FIG. 8.
FIG. 8.

Atom-atom intermolecular radial distribution functions for different grid resolutions compared to the results of the particle-particle MD simulations.

Image of FIG. 9.
FIG. 9.

Symmetric block copolymer melt . Time evolution of the self-consistent potential together with some configuration snapshots are. The mean field interaction parameters ( and ) are chosen so that the system is in the strong segregation regime where a lamellar phase is stable.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hybrid particle-field molecular dynamics simulations for dense polymer systems