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Pressure calculation in hybrid particle-field simulations
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10.1063/1.3506776
/content/aip/journal/jcp/133/21/10.1063/1.3506776
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/21/10.1063/1.3506776
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Behaviors of the pressure for a homopolymer melt are compared between two simulations on the same system, one is simulated using the full particle–particle MD simulation technique (black curve) and the other is simulated using the hybrid particle-field MD-SCF simulation technique (red curve). A contribution from the intramolecular interactions to the pressure is also shown for the particle-field hybrid MD-SCF simulation (green curve).

Image of FIG. 2.
FIG. 2.

Behavior of the first order contributions to the xx- (black curve), yy- (red curve), and zz- (green curve) components of the stress tensor for the particle-field hybrid MD-SCF simulations on homopolymer melt are shown.

Image of FIG. 3.
FIG. 3.

(A) Behaviors of pressure of a homopolymer melt at different densities are shown for the reference particle–particle MD simulation (black curve) and the hybrid particle-field MD-SCF simulation for two different values of the field compressibility (red curve for κ = 0.03 and green curve for κ = 0.1, respectively). (B) Behaviors of the calculated pressure of a homopolymer melt are shown for different resolutions of the coarse-grained density.

Image of FIG. 4.
FIG. 4.

Comparison of the simulation results of the stress tensor of a homopolymer melt obtained for different updating frequencies of the coarse-grained density field. (A) The grid size used for the coarse-graining l is changed from the larger value (l = 1.81σ) to the smaller value (l = 1.63σ) while keeping the compressibility constant κ = 0.03. (B) Similar simulation results but for the value of l changing from l = 0.91σ to l = 1.63σ are shown.

Image of FIG. 5.
FIG. 5.

(A) Time evolution of the self-consistent particle-field potential of a hybrid particle-field MD-SCF simulation on a symmetric diblock copolymer with χ AA = χ BB = 0.0 and χ AB = 8.0 is shown. The first term (vscf_1, black curve) and the second term (vscf_2, red curve) of the potential energy defined by Eq. (10) are separately shown. (B) Time evolution of the calculated pressure for a hybrid particle-field MD-SCF simulation on a symmetric diblock copolymer melt is shown. Total pressure (black curve), contribution from the zeroth order terms to the particle-field pressure (red curve), contributions of intramolecular nonbonded interaction (green curve) and the sum of all intramolecular interactions (blue curve) are shown.

Image of FIG. 6.
FIG. 6.

Time evolution of the three components of the first order correction terms to the pressure for a hybrid particle-field MD-SCF simulation on a symmetric diblock copolymer melt is shown.

Image of FIG. 7.
FIG. 7.

Time evolutions of the three first order contributions to the stress tensor for a hybrid particle-field MD-SCF simulation on a symmetric diblock copolymer melts are shown. The data correspond to those in Fig. 6 between steps 60 000 and 200 000. Particle configurations corresponding to steps 80 000 (a), 130 000 (b), and 180 000 (c) are also shown on top of the figure.

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/content/aip/journal/jcp/133/21/10.1063/1.3506776
2010-12-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Pressure calculation in hybrid particle-field simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/21/10.1063/1.3506776
10.1063/1.3506776
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