Repository logo
 

GPU-accelerated computational study of block copolymer self-assembly with advanced polymer theories

Simple item page
dc.contributor.authorHe, Juntong, author
dc.contributor.authorWang, Qiang, advisor
dc.contributor.authorPrasad, Ashok, committee member
dc.contributor.authorBailey, Travis, committee member
dc.contributor.authorGelfand, Martin, committee member
dc.date.accessioned2024-09-09T20:52:09Z
dc.date.available2024-09-09T20:52:09Z
dc.date.issued2024
dc.description.abstractA high-performance GPU-accelerated software package for self-consistent field (SCF) calculations of block copolymer assembly, PSCF+, has been developed. PSCF+ allows various combinations of chain-connectivity models (including the continuous Gaussian chains, discrete Gaussian chains, and freely jointed chains), non-bonded isotropic pair (including the Dirac δ-function, soft-sphere, dissipative particle dynamics, and Gaussian) potentials and system compressibility (incompressible vs. compressible). The Richardson-extrapolated pseudo-spectral methods, the crystallographic fast Fourier transform, the "slice" algorithm, and the automated calculation-along-a-path are implemented in PSCF+, which not only speed up the SCF calculations and reduce the GPU memory usage significantly, but also make it very efficient in constructing phase diagrams. Given the wide use and great success of SCF calculations in understanding and predicting the self-assembled structures of block copolymer, PSCF+ will be an invaluable computational tool for the polymer community. Using PSCF+, we studied the stability of various Frank-Kasper phases formed by neat diblock copolymer (DBC) A-B melts using the "standard" model and the dissipative particle dynamics chain model and found that in general the SCF phase diagrams of these two models are qualitatively the same but with important differences. We also studied the stability of various Frank-Kasper phases formed by binary DBC blends using the "standard" model and found that the relative stability among the Frank-Kasper phases is dominated by their internal-energy densities. Finally, we performed high-accuracy SCF calculations to study the stability of all known tiling patterns formed by symmetrically interacting ABC miktoarm star triblock terpolymers.
dc.format.mediumborn digital
dc.format.mediumdoctoral dissertations
dc.identifierHe_colostate_0053A_18487.pdf
dc.identifier.urihttps://hdl.handle.net/10217/239257
dc.languageEnglish
dc.language.isoeng
dc.publisherColorado State University. Libraries
dc.relation.ispartof2020-
dc.rightsCopyright and other restrictions may apply. User is responsible for compliance with all applicable laws. For information about copyright law, please see https://libguides.colostate.edu/copyright.
dc.subjectpolymers
dc.subjectconsistent field theory
dc.subjectself-assembly
dc.titleGPU-accelerated computational study of block copolymer self-assembly with advanced polymer theories
dc.typeText
dcterms.rights.dplaThis Item is protected by copyright and/or related rights (https://rightsstatements.org/vocab/InC/1.0/). You are free to use this Item in any way that is permitted by the copyright and related rights legislation that applies to your use. For other uses you need to obtain permission from the rights-holder(s).
thesis.degree.disciplineChemical and Biological Engineering
thesis.degree.grantorColorado State University
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy (Ph.D.)

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
He_colostate_0053A_18487.pdf
Size:
4.31 MB
Format:
Adobe Portable Document Format
Download

Collections

2020-
Theses and Dissertations