TY - JOUR

T1 - Test of a scaling hypothesis for the structure factor of disordered diblock copolymer melts

AU - Glaser, Jens

AU - Qin, Jian

AU - Medapuram, Pavani

AU - Müller, Marcus

AU - Morse, David C.

PY - 2012

Y1 - 2012

N2 - Coarse-grained theories of dense polymer liquids such as block copolymer melts predict a universal dependence of equilibrium properties on a few dimensionless parameters. For symmetric diblock copolymer melts, such theories predict a universal dependence on only χN and N, where χ is an effective interaction parameter, N is the degree of polymerization, and N is a measure of overlap. We test whether simulation results for the structure factor S(q) obtained from several different simulation models are consistent with this two-parameter scaling hypothesis. We compare results from three models: (1) a lattice Monte Carlo model, the bond-fluctuation model, (2) a bead-spring model with harsh repulsive interactions, similar to that of Kremer and Grest, and (3) a bead-spring model with very soft repulsion between beads, and strongly overlapping beads. We compare results from pairs of simulations of different models that have been designed to have matched values of N, over a range of values of χN and N, and devise methods to test the scaling hypothesis without relying on any prediction for how the phenomenological interaction parameter χ depends on more microscopic parameters. The results strongly support the scaling hypothesis, even for rather short chains, confirming that it is indeed possible to give an accurate universal description of simulation models that differ in many details.

AB - Coarse-grained theories of dense polymer liquids such as block copolymer melts predict a universal dependence of equilibrium properties on a few dimensionless parameters. For symmetric diblock copolymer melts, such theories predict a universal dependence on only χN and N, where χ is an effective interaction parameter, N is the degree of polymerization, and N is a measure of overlap. We test whether simulation results for the structure factor S(q) obtained from several different simulation models are consistent with this two-parameter scaling hypothesis. We compare results from three models: (1) a lattice Monte Carlo model, the bond-fluctuation model, (2) a bead-spring model with harsh repulsive interactions, similar to that of Kremer and Grest, and (3) a bead-spring model with very soft repulsion between beads, and strongly overlapping beads. We compare results from pairs of simulations of different models that have been designed to have matched values of N, over a range of values of χN and N, and devise methods to test the scaling hypothesis without relying on any prediction for how the phenomenological interaction parameter χ depends on more microscopic parameters. The results strongly support the scaling hypothesis, even for rather short chains, confirming that it is indeed possible to give an accurate universal description of simulation models that differ in many details.

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U2 - 10.1039/c2sm26536b

DO - 10.1039/c2sm26536b

M3 - Article

AN - SCOPUS:84874914189

VL - 8

SP - 11310

EP - 11317

JO - Soft Matter

JF - Soft Matter

SN - 1744-683X

IS - 44

ER -