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Theoretically informed coarse grain simulations of polymeric systems
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Image of FIG. 1.
FIG. 1.

The ratio as a function of , the number of particles each particle interacts with. Here, the contour discretization is . The line is a guide to the eye. All other results in this work use unless otherwise mentioned.

Image of FIG. 2.
FIG. 2.

(a) Coexistence curves computed in the semigrandcanonical ensemble for binary mixtures of homopolymers with (◼), (◆), (▲), and (●). The curve obtained with simulation in the Gibbs ensemble for is also shown . Note that the vertical axis corresponds to , not . The black line represents the mean-field prediction for an incompressible blend. (b) The probability distribution of the order parameter ; the black line shows the result for the Ising universality class,32 and the colored curves show results for different blends at our estimate of . (c) as a function of . The line is a linear fit to the data.

Image of FIG. 3.
FIG. 3.

Density profiles in a lamellar phase of a symmetric diblock, computed with Monte Carlo (MC) simulations and SCFT, in the ensemble, for . The coordinates are normalized by the lamellar spacing . The top curves correspond to the total density. The system size for the MC simulation is .

Image of FIG. 4.
FIG. 4.

Local stress in the lamellar phase of a symmetric diblock. The vertical dashed line corresponds to the interface. Each component is divided by the total pressure of . The long-dashed curve is the total density of the melt.

Image of FIG. 5.
FIG. 5.

(a) Snapshot of the disordered phase at . (b) Snapshot of the lamellar phase at .

Image of FIG. 6.
FIG. 6.

(a) Particle density as a function of . Lines are a guide to the eye. (b) Excess chemical potential as a function of . The curves have been shifted for clarity. Empty and filled symbols correspond to the disordered and lamellar phases, respectively. Lines are linear fits to the data. The star denotes a metastable lamellar state. The error in is comparable to the symbol size. (c) Properties of single chain conformation. (dashed lines) and (solid lines) are defined in the text. Both quantities are normalized by their value for an ideal chain . Lines are a guide to the eye. Note that graph (c) is plotted as a function of while graphs (a) and (b) are plotted as a function of .

Image of FIG. 7.
FIG. 7.

Partial structure factors and . Here, , , , and . From Eq. (13), one obtains .

Image of FIG. 8.
FIG. 8.

How the ODT deviates from the SCFT value in various studies. MC, SCMF, and FTS refer to Refs. 43, 24, and 46, respectively. The lines are given by the equation , with (dashed line) and (solid line). Note that the different studies employ different definitions for the Flory-Huggins parameter.

Image of FIG. 9.
FIG. 9.

The segmental chemical potential for a symmetric diblock copolymer system with , , , and . Each segment pair is taken as an and particles, with the first pair being the particles in the middle and the last pair being the two end particles.

Image of FIG. 10.
FIG. 10.

Excess pressure of the monomeric fluid as a function of the particle density for ranging from 50 to (see text for details). The simulation box is a cube of size .

Image of FIG. 11.
FIG. 11.

Dimensionless compressibility of the monomeric fluid as a function of .

Image of FIG. 12.
FIG. 12.

RDF for the monomeric fluid. The interaction range is .

Image of FIG. 13.
FIG. 13.

Root-mean-square displacement of particles in the monomeric fluid for , 280, 500, 900, 1600, 2800, 5000, 9000, , , , , , , and (from top to bottom). The acceptance ratio of particle displacement is 50% in all cases. The system includes 33000 particles.


Generic image for table
Table I.

Summary of parameters and ODT values.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretically informed coarse grain simulations of polymeric systems