Molecular simulations of the conformational properties of atactic poly(2‐ethylbutyl methacrylate)

Karyappa, Rahul; Natarajan, Upendra

doi:10.1002/app.35119

Cited by 1 publication

(2 citation statements)

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“…In RMMC simulations a parameter similar to Δ n pair , called Maxbonds , was introduced. Unfortunately, in many works − the value of Maxbonds was chosen arbitrarily. Furthermore, no systematic analysis of the effect of this value on the conformational properties of the sampled polymer chains was undertaken.…”

Section: Summary and Discussionmentioning

confidence: 99%

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General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm

2017

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The spatial dimensions and the stiffness (characteristic ratio, C ∞) of polymer chains are intimately related to key macroscopic properties such as the plateau modulus and the melt viscosity. Furthermore, these molecular features are very important in the selection and design of copolymer species used in directed self-assembly lithographic processes. We have developed a general methodology for predicting the chain dimensions of any polymer chain in the unperturbed state starting from its detailed atomistic structure. The methodology is based on performing Metropolis Monte Carlo (MC) simulation, leading to equilibration of the conformational distribution of a single unperturbed polymer chain, subject only to local interactions along its backbone. To define what constitutes local interactions, the maximal topological distance of repeat units between which nonbonded forces are active is varied systematically, until a maximum in stiffness is achieved. Our methodology was validated by comparing the predicted characteristic ratios for a series of polymers against the corresponding values estimated from MC simulations of the same polymers in the melt state based on the same force field. Furthermore, we have predicted the characteristic ratios for three polymers used in directed self-assembly lithographic processes and shown that they are in good agreement with reported experimental values.

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Section: Summary and Discussionmentioning

confidence: 99%

“…Taking into account only local interactions, the configuration of a single polymer chain is finally equilibrated and the chain dimensions and the stiffness of the chain are estimated. RMMC simulations were widely used to estimate the unperturbed dimensions of many polymers, some of them possessing a complex chemical structure. − …”

Section: Introductionmentioning

confidence: 99%