Data supporting Interfacial geometry in particle-forming phases of diblock copolymers

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Persistent link to this item

https://doi.org/10.13020/V0M1-JF84
https://hdl.handle.net/11299/226080

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Keywords

block polymers

self-consistent field theory

interfacial geometry

Frank-Kasper phases

Collection period

2020-08-29
2021-07-30

Date completed

2022-01-14

Date updated

Time period coverage

Geographic coverage

Source information

Journal Title

Journal ISSN

Volume Title

Title

Data supporting Interfacial geometry in particle-forming phases of diblock copolymers

Published Date

2022-01-19

Authors

Collanton, Ryan P

Dorfman, Kevin D

Group

Author Contact

Dorfman, Kevin D
dorfman@umn.edu

Type

Dataset
Simulation Data

Abstract

Frank-Kasper phases are complex particle packings known to form in a wide variety of hard and soft materials, including single-component AB diblock copolymer melts. An important open question in the context of this system is why these lower-symmetry packings are selected over the classical, higher-symmetry, body-centered cubic phase. To address this question, we simulated a library of diblock copolymer melts under intermediate-segregation conditions using self-consistent field theory and performed a combination of geometric and thermodynamic analyses. Our findings show that imprinting of the enclosing Voronoi polyhedra onto the micelle core is generally weak, but nonetheless coincides with sharpening of the interface between A and B monomers compared to more spherical cores. The corresponding reduction in enthalpy, which is the dominant contribution to the free energy, drives the bcc-σ transition, overcoming increases in stretching penalties and giving way to more polyhedral micelle cores. These results offer insight into the stability and formation of Frank-Kasper phases under experimentally realistic conditions.

Description

The data archived here includes all SCFT simulation input and output files and geometric post-processing output files, used in Phys. Rev. Materials 6, 015602 (2022). All SCFT calculations can be reproduced using the Fortran PSCF package at https://github.com/dmorse/pscf. All geometric post-processing results can be reproduce using the polymer_sphericity tool at https://github.com/rpcollanton/polymer_sphericity/.

Referenced by

Collanton, R. P., Dorfman, K. D., Interfacial geometry in particle-forming phases of diblock copolymers, Phys. Rev. Materials 6, 015602 (2022)
https://doi.org/10.1103/PhysRevMaterials.6.015602

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License

CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/

Publisher

Collections

Data Repository for U of M (DRUM)
Dorfman Group Research Data

Funding information

National Science Foundation under grants DMR-1719692

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Previously Published Citation

Suggested citation

Collanton, Ryan P; Dorfman, Kevin D. (2022). Data supporting Interfacial geometry in particle-forming phases of diblock copolymers. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/V0M1-JF84.

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