Data for Thermodynamics and morphology of linear multiblock copolymers at homopolymer interfaces

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https://doi.org/10.13020/6n0x-gk61
https://hdl.handle.net/11299/258080

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Keywords

Block copolymer

Compatibilizer

Interfaces

Thermodynamics

Collection period

2023-01-01
2023-07-01

Date completed

2023-09-01

Date updated

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Journal Title

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Title

Data for Thermodynamics and morphology of linear multiblock copolymers at homopolymer interfaces

Published Date

2023-11-09

Authors

Collanton, Ryan P

Ellison, Christopher J

Dorfman, Kevin D

Group

Author Contact

Dorfman, Kevin D
dorfman@umn.edu

Type

Dataset

Abstract

Block copolymers at homopolymer interfaces are poised to play a critical role in the compatibilization of mixed plastic waste, an area of growing importance as the rate of plastic accumulation rapidly increases. Using molecular dynamics simulations of Kremer–Grest polymer chains, we have investigated how the number of blocks and block degree of polymerization in a linear multiblock copolymer impacts the interface thermodynamics of strongly segregated homopolymer blends, which is key to effective compatibilization. The second virial coefficient reveals that interface thermodynamics are more sensitive to block degree of polymerization than to the number of blocks. Moreover, we identify a strong correlation between surface pressure (reduction of interfacial tension) and the spatial uniformity of block junctions on the interface, yielding a morphological framework for interpreting the role of compatibilizer architecture (number of blocks) and block degree of polymerization. These results imply that, especially at high interfacial loading, the choice of architecture of a linear multiblock copolymer compatibilizing surfactant does not greatly affect the modification of interfacial tension.

Description

The data archived here includes all results from the post-processing analysis of molecular dynamics simulations referenced in the attached paper. The structure of this dataset is in accordance with the protocols described by signac version 2.1.0 (https://github.com/glotzerlab/signac).

Referenced by

Collanton, R. P., Ellison, C. J., & Dorfman, K. D. (2023). Thermodynamics and morphology of linear multiblock copolymers at homopolymer interfaces. The Journal of Chemical Physics, 159(19)
https://doi.org/10.1063/5.0170650

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License

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

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Collections

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

Funding information

ACS Petroleum Research Fund Grant PRF #66459-ND6
National Science Foundation Center for Sustainable Polymers, Award/Contract Number CHE-1901635

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Previously Published Citation

Suggested citation

Collanton, Ryan P; Ellison, Christopher J; Dorfman, Kevin D. (2023). Data for Thermodynamics and morphology of linear multiblock copolymers at homopolymer interfaces. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/6n0x-gk61.

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