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Fast off-lattice Monte Carlo simulations of phase transitions in block copolymers and liquid crystals

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dc.contributor.authorZong, Jing, author
dc.contributor.authorWang, Qiang, advisor
dc.contributor.authorBailey, Travis S., committee member
dc.contributor.authorSzamel, Grzegorz, committee member
dc.contributor.authorWatson, A. Ted, committee member
dc.date.accessioned2015-08-28T14:35:39Z
dc.date.available2015-08-28T14:35:39Z
dc.date.issued2015
dc.description.abstractThe basic idea of the so-called fast off-lattice Monte Carlo (FOMC) simulations is to perform particle-based Monte Carlo (MC) simulations in continuum with the excluded-volume interactions modeled by soft repulsive potentials that allow particle complete overlapping, where using soft potentials naturally arises from the application of coarse-grained models. This method is particularly suitable for the study of equilibrium properties of soft matter. One apparent advantage of FOMC is that using soft potentials can greatly improve the sampling efficiency in the simulations. Another advantage is that FOMC simulations can be performed in any statistical ensemble, and all the advanced off-lattice MC techniques proposed to date can be readily applied to further improve the sampling efficiency. Moreover, it provides a powerful methodology to directly compare theoretical results with simulation results without any parameter fitting. Last but not least, using FOMC is the only way to study experimentally accessible fluctuation/correlation effects in many-chain systems. This work makes use of FOMC simulations to study phase transitions in block copolymers and liquid crystals. To compare with the simulations results, various theoretical methods are also applied in the research. Chapter 2 is devoted to study the classic yet unsolved problem of fluctuation/correlation effects on the order-disorder transition (ODT) of symmetric diblock copolymer (DBC). In Chapter 3, we highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods. In Chapter 4, we investigate the effect of system compressibility on the ODT of DBC melts. In Chapter 5, we extend FOMC simulations to study the isotropic-nematic transition of liquid crystals. Finally, in Chapter 6, we briefly summarize all the studies in this dissertation and give some directions to future work.
dc.format.mediumborn digital
dc.format.mediumdoctoral dissertations
dc.identifierZong_colostate_0053A_13196.pdf
dc.identifier.urihttp://hdl.handle.net/10217/167217
dc.languageEnglish
dc.language.isoeng
dc.publisherColorado State University. Libraries
dc.relation.ispartof2000-2019
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.subjectliquid crystal
dc.subjectphase transition
dc.subjectsoft potential
dc.subjectDiblock copolymer
dc.subjectself-consistent field theory
dc.subjectMonte Carlo simulation
dc.titleFast off-lattice Monte Carlo simulations of phase transitions in block copolymers and liquid crystals
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.)

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