No Cover Image

Journal article 874 views 137 downloads

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

Check full text

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...

Full description

Published in: Fluids
ISSN: 2311-5521
Published: 2016
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa31438
Tags: Add Tag
No Tags, Be the first to tag this record!
first_indexed 2016-12-12T14:55:33Z
last_indexed 2018-02-09T05:18:21Z
id cronfa31438
recordtype SURis
fullrecord <?xml version="1.0"?><rfc1807><datestamp>2016-12-12T09:58:11.1732297</datestamp><bib-version>v2</bib-version><id>31438</id><entry>2016-12-12</entry><title>Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics</title><swanseaauthors><author><sid>84f2af0791d38bdbf826728de7e5c69d</sid><firstname>Marco</firstname><surname>Ellero</surname><name>Marco Ellero</name><active>true</active><ethesisStudent>false</ethesisStudent></author></swanseaauthors><date>2016-12-12</date><deptcode>FGSEN</deptcode><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 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.</abstract><type>Journal Article</type><journal>Fluids</journal><volume>1</volume><journalNumber>1</journalNumber><paginationStart>7</paginationStart><publisher/><issnElectronic>2311-5521</issnElectronic><keywords/><publishedDay>31</publishedDay><publishedMonth>12</publishedMonth><publishedYear>2016</publishedYear><publishedDate>2016-12-31</publishedDate><doi>10.3390/fluids1010007</doi><url/><notes/><college>COLLEGE NANME</college><department>Science and Engineering - Faculty</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>FGSEN</DepartmentCode><institution>Swansea University</institution><apcterm/><lastEdited>2016-12-12T09:58:11.1732297</lastEdited><Created>2016-12-12T09:55:52.8309473</Created><path><level id="1">Faculty of Science and Engineering</level><level id="2">School of Engineering and Applied Sciences - Uncategorised</level></path><authors><author><firstname>Sergey</firstname><surname>Litvinov</surname><order>1</order></author><author><firstname>Qingguang</firstname><surname>Xie</surname><order>2</order></author><author><firstname>Xiangyu</firstname><surname>Hu</surname><order>3</order></author><author><firstname>Nikolaus</firstname><surname>Adams</surname><order>4</order></author><author><firstname>Marco</firstname><surname>Ellero</surname><order>5</order></author></authors><documents><document><filename>0031438-12122016095801.pdf</filename><originalFilename>litvinov2016.pdf</originalFilename><uploaded>2016-12-12T09:58:01.6870000</uploaded><type>Output</type><contentLength>790653</contentLength><contentType>application/pdf</contentType><version>Version of Record</version><cronfaStatus>true</cronfaStatus><embargoDate>2016-12-12T00:00:00.0000000</embargoDate><copyrightCorrect>false</copyrightCorrect></document></documents><OutputDurs/></rfc1807>
spelling 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
format Journal article
container_title Fluids
container_volume 1
container_issue 1
container_start_page 7
publishDate 2016
institution Swansea University
issn 2311-5521
doi_str_mv 10.3390/fluids1010007
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Uncategorised{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Uncategorised
document_store_str 1
active_str 0
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
_version_ 1763751708582739968
score 11.012678

Similar Items