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

Gläser, Jens; Qin, Jian; Medapuram, Pavani; Müller, Marcus; Morse, David C.

doi:10.1039/c2sm26536b

Cited by 36 publications

(65 citation statements)

References 32 publications

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“…As shown previously, 52 the results for the two simulation models are seen to collapse when displayed (Fig. 2(a)) as a function of χ N L N (Eqs.…”

Section: A Symmetric Diblock Copolymerssupporting

confidence: 76%

“…Moreover, matching of the long-range structure is ensured only as long asN is maintained identical between the different simulations. 52 In examining transferability, we have used the parameters deduced for symmetric diblock copolymers possessing the same intramolecular interactions. The approach we have followed with regard to maintaining identicalN will be explained in more detail in the relevant sections.…”

Section: B Coarse-grained Simulations and Fine-grainingmentioning

confidence: 99%

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Coarse-graining in simulations of multicomponent polymer systems

Sethuraman

Nguyen

Ganesan

2014

The Journal of Chemical Physics

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We investigate the mapping required between the interaction parameters of two different coarse-grained simulation models to ensure a match of the long-range structural characteristics of multicomponent polymeric system. The basis for our studies is the recent work of Morse and workers, which demonstrated the existence of a mapping between the interaction parameters of different coarse-grained simulation models which allow for a matching of the peak of the disordered state structure factor in symmetric diblock copolymers. We investigate the extensibility of their results to other polymeric systems by studying a variety of systems, including, asymmetric diblock copolymers, symmetric triblock copolymers, and diblock copolymer-solvent mixtures. By using the mapping deduced in the context of symmetric diblock copolymers, we observe excellent agreement for peak in the inverse structure between both two popular coarse grained models for all sets of polymeric melt systems investigated, thus showing that the mapping function proposed for diblock copolymer melts is transferable to other polymer melts irrespective of the blockiness or overall composition. Interestingly, for the limited parameter range of polymer-solvent systems investigated in this article, the mapping functions developed for polymer melts are shown to be equally effective in mapping the structure factor of the coarse-grained simulation models. We use our findings to propose a methodology to create ordered morphologies in simulations involving hard repulsive potentials in a computationally efficient manner. We demonstrate the outcomes of methodology by creating lamellar and cylindrical phases of diblock copolymers of long chains in the popularly used Kremer-Grest simulation model.

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“…As shown previously, 52 the results for the two simulation models are seen to collapse when displayed (Fig. 2(a)) as a function of χ N L N (Eqs.…”

Section: A Symmetric Diblock Copolymerssupporting

confidence: 76%

Section: B Coarse-grained Simulations and Fine-grainingmentioning

confidence: 99%

Coarse-graining in simulations of multicomponent polymer systems

Sethuraman

Nguyen

Ganesan

2014

The Journal of Chemical Physics

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“…Furthermore, it is believed that N̅ is the dominant parameter that controls the fluctuation effects causing deviations from mean-field theory for finite molecular weights. A string of detailed studies by Morse and co-workers 17,18,27,47 have put this hypothesis on a strong footing in recent years. By dealing with the UV divergence of the standard model, our results are expressed in terms of its parameters.…”

Section: ■ Discussionmentioning

confidence: 99%

Field-Theoretic Simulation of Block Copolymers at Experimentally Relevant Molecular Weights

2015

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Field-theoretic simulation (FTS) offers an efficient means of predicting the equilibrium behavior of high-molecular-weight structured polymers, provided one is able to deal with the strong ultraviolet (UV) divergence that occurs at realistic molecular weights. Here melts of lamellar-forming diblock copolymer are studied using a Monte Carlo version (MC-FTS), where the composition field fluctuates while the pressure field follows the mean-field approximation. We are able to control the UV divergence by introducing a new effective Flory− Huggins interaction parameter, χ e , thereby permitting MC-FTS for molecular weights extending down to values characteristic of experiment. Results for the disordered-state structure function, the layer spacing and compressibility of the ordered lamellar phase, and the position of the order−disorder transition (ODT) show excellent agreement with recent particle-based simulation. Given the immense versatility of FTS, this opens up the opportunity for quantitative studies on a wide range of more complicated block copolymer systems.

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“…Their first major advance was a rigorous renormalized one-loop (ROL) calculation for S(q) [15], which confirmed the long-held belief that theN → ∞ limit corresponds to mean-field theory. Shortly after, they accurately matched S(q) from different simulation models, supporting the notion of universality [16]. Their most recent accomplishment was a method of defining χ by matching the peak of the structure function, S(q * ), to that of ROL [17].…”

mentioning

confidence: 99%