Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The cent...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-09-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/12/10/2205 |
| _version_ | 1797552541095952384 |
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| author | Friederike Schmid Bing Li |
| author_facet | Friederike Schmid Bing Li |
| author_sort | Friederike Schmid |
| collection | DOAJ |
| description | The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The central quantity in these approaches is the mobility function, which describes the effect of chain connectivity on the nonlocal response of monomers to thermodynamic driving fields. In a recent study, one of us and coworkers have developed a method to systematically construct mobility functions from reference fine-grained simulations. Here we focus on melts of linear chains in the Rouse regime and show how the mobility functions can be calculated semi-analytically for multiblock copolymers with arbitrary sequences without resorting to simulations. In this context, an accurate approximate expression for the single-chain dynamic structure factor is derived. Several limiting regimes are discussed. Then we apply the resulting density functional theory to study ordering processes in a two-length scale block copolymer system after instantaneous quenches into the ordered phase. Different dynamical regimes in the ordering process are identified: at early times, the ordering on short scales dominates; at late times, the ordering on larger scales takes over. For large quench depths, the system does not necessarily relax into the true equilibrium state. Our density functional approach could be used for the computer-assisted design of quenching protocols in order to create novel nonequilibrium materials. |
| first_indexed | 2024-03-10T16:02:32Z |
| format | Article |
| id | doaj.art-3dac9788317c47afb578a2faea84de95 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T16:02:32Z |
| publishDate | 2020-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-3dac9788317c47afb578a2faea84de952023-11-20T15:09:44ZengMDPI AGPolymers2073-43602020-09-011210220510.3390/polym12102205Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer MeltsFriederike Schmid0Bing Li1Institut für Physik, Johannes Gutenberg-Universität Mainz, D 55099 Mainz, GermanyInstitut für Physik, Johannes Gutenberg-Universität Mainz, D 55099 Mainz, GermanyThe self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The central quantity in these approaches is the mobility function, which describes the effect of chain connectivity on the nonlocal response of monomers to thermodynamic driving fields. In a recent study, one of us and coworkers have developed a method to systematically construct mobility functions from reference fine-grained simulations. Here we focus on melts of linear chains in the Rouse regime and show how the mobility functions can be calculated semi-analytically for multiblock copolymers with arbitrary sequences without resorting to simulations. In this context, an accurate approximate expression for the single-chain dynamic structure factor is derived. Several limiting regimes are discussed. Then we apply the resulting density functional theory to study ordering processes in a two-length scale block copolymer system after instantaneous quenches into the ordered phase. Different dynamical regimes in the ordering process are identified: at early times, the ordering on short scales dominates; at late times, the ordering on larger scales takes over. For large quench depths, the system does not necessarily relax into the true equilibrium state. Our density functional approach could be used for the computer-assisted design of quenching protocols in order to create novel nonequilibrium materials.https://www.mdpi.com/2073-4360/12/10/2205dynamic density functional theorysingle chain structure factormultiblock copolymerstwo-length scale copolymersordering kinetics |
| spellingShingle | Friederike Schmid Bing Li Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts Polymers dynamic density functional theory single chain structure factor multiblock copolymers two-length scale copolymers ordering kinetics |
| title | Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts |
| title_full | Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts |
| title_fullStr | Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts |
| title_full_unstemmed | Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts |
| title_short | Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts |
| title_sort | dynamic self consistent field approach for studying kinetic processes in multiblock copolymer melts |
| topic | dynamic density functional theory single chain structure factor multiblock copolymers two-length scale copolymers ordering kinetics |
| url | https://www.mdpi.com/2073-4360/12/10/2205 |
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