Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description
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ArticleKAUST Department
Applied Mathematics and Computational Science ProgramBiological and Environmental Sciences and Engineering (BESE) Division
Earth Science and Engineering Program
Environmental Science and Engineering Program
Nanostructured Polymeric Membrane Lab
Numerical Porous Media SRI Center (NumPor)
Physical Science and Engineering (PSE) Division
Water Desalination and Reuse Research Center (WDRC)
Date
2015-07-03Online Publication Date
2015-07-03Print Publication Date
2015-11Permanent link to this record
http://hdl.handle.net/10754/558875
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We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.Citation
Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description 2015 Computer Physics CommunicationsPublisher
Elsevier BVJournal
Computer Physics CommunicationsarXiv
1405.2763Additional Links
http://linkinghub.elsevier.com/retrieve/pii/S001046551500257Xae974a485f413a2113503eed53cd6c53
10.1016/j.cpc.2015.06.012