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Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics
Sergey Litvinov,
Qingguang Xie,
Xiangyu Hu,
Nikolaus Adams,
Marco Ellero
Fluids, Volume: 1, Issue: 1, Start page: 7
Swansea University Author: Marco Ellero
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DOI (Published version): 10.3390/fluids1010007
Abstract
In an earlier work (Litvinov et al., Phys.Rev.E 77, 066703 (2008)), a model for a polymer molecule in solution based on the smoothed dissipative particle dynamics method (SDPD) has been presented. In the present paper, we show that the model can be extended to three-dimensional situations and simula...
Published in: | Fluids |
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ISSN: | 2311-5521 |
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2016
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URI: | https://cronfa.swan.ac.uk/Record/cronfa31438 |
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2016-12-12T09:58:11.1732297 v2 31438 2016-12-12 Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics 84f2af0791d38bdbf826728de7e5c69d Marco Ellero Marco Ellero true false 2016-12-12 FGSEN In an earlier work (Litvinov et al., Phys.Rev.E 77, 066703 (2008)), a model for a polymer molecule in solution based on the smoothed dissipative particle dynamics method (SDPD) has been presented. In the present paper, we show that the model can be extended to three-dimensional situations and simulate effectively diluted and concentrated polymer solutions. For an isolated suspended polymer, calculated static and dynamic properties agree well with previous numerical studies and theoretical predictions based on the Zimm model. This implies that hydrodynamic interactions are fully developed and correctly reproduced under the current simulated conditions. Simulations of polymer solutions and melts are also performed using a reverse Poiseuille flow setup. The resulting steady rheological properties (viscosity, normal stress coefficients) are extracted from the simulations and the results are compared with the previous numerical studies, showing good results. Journal Article Fluids 1 1 7 2311-5521 31 12 2016 2016-12-31 10.3390/fluids1010007 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University 2016-12-12T09:58:11.1732297 2016-12-12T09:55:52.8309473 Faculty of Science and Engineering School of Engineering and Applied Sciences - Uncategorised Sergey Litvinov 1 Qingguang Xie 2 Xiangyu Hu 3 Nikolaus Adams 4 Marco Ellero 5 0031438-12122016095801.pdf litvinov2016.pdf 2016-12-12T09:58:01.6870000 Output 790653 application/pdf Version of Record true 2016-12-12T00:00:00.0000000 false |
title |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
spellingShingle |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics Marco Ellero |
title_short |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
title_full |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
title_fullStr |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
title_full_unstemmed |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
title_sort |
Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics |
author_id_str_mv |
84f2af0791d38bdbf826728de7e5c69d |
author_id_fullname_str_mv |
84f2af0791d38bdbf826728de7e5c69d_***_Marco Ellero |
author |
Marco Ellero |
author2 |
Sergey Litvinov Qingguang Xie Xiangyu Hu Nikolaus Adams Marco Ellero |
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Journal article |
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Fluids |
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2016 |
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Swansea University |
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2311-5521 |
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10.3390/fluids1010007 |
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Faculty of Science and Engineering |
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Faculty of Science and Engineering |
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description |
In an earlier work (Litvinov et al., Phys.Rev.E 77, 066703 (2008)), a model for a polymer molecule in solution based on the smoothed dissipative particle dynamics method (SDPD) has been presented. In the present paper, we show that the model can be extended to three-dimensional situations and simulate effectively diluted and concentrated polymer solutions. For an isolated suspended polymer, calculated static and dynamic properties agree well with previous numerical studies and theoretical predictions based on the Zimm model. This implies that hydrodynamic interactions are fully developed and correctly reproduced under the current simulated conditions. Simulations of polymer solutions and melts are also performed using a reverse Poiseuille flow setup. The resulting steady rheological properties (viscosity, normal stress coefficients) are extracted from the simulations and the results are compared with the previous numerical studies, showing good results. |
published_date |
2016-12-31T03:38:24Z |
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1763751708582739968 |
score |
11.037603 |