| DOI | Trouver le DOI : https://doi.org/10.1021/jp503981p |
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| Auteur | Rechercher : Kobryn, Alexander E.1; Rechercher : Nikolić, Dragan1; Rechercher : Lyubimova, Olga1; Rechercher : Gusarov, Sergey1; Rechercher : Kovalenko, Andriy1 |
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| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | Dissipative particle dynamics; Effective pair potentials; Integral-equation theory; Molecular liquids |
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| Résumé | We present a method of DPD simulation based on a coarse-grained effective pair potential obtained from the DRISM-KH molecular theory of solvation. The theory is first used to calculate the radial distribution functions of all-atom solute monomers in all-atom solvent and then to invert them into an effective pair potential between coarse-grained beads such that their fluid without solvent accounts for molecular specificities and solvation effects in the all-atom system. Bonded interactions are sampled in relatively short MD of the all-atom system and modeled with best multi-Gaussian fit. Replacing the heuristically defined conservative force potential in DPD, the coarse-grained effective pair potential is free from the artificial restrictions on potential range and shape and on equal volume of solute and solvent blobs inherent in standard DPD. The procedure is flexible in specifying coarse-grained mapping and enormously increases computational efficiency by eliminating solvent. The method is validated on polystyrene chains of various length in toluene at finite concentrations for room and polystyrene glass transition temperature. It yields the chain elastic properties and diffusion coefficient in good agreement with experiment and all-atom MD simulations. DPD with coarse-grained effective pair potential is capable of predicting both structural and dynamic properties of polymer solutions and soft matter with high accuracy and computational efficiency. |
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| Date de publication | 2014-08-27 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 21272954 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 37ad3311-f534-4621-a375-5d3581e0b2df |
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| Enregistrement créé | 2014-12-03 |
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| Enregistrement modifié | 2020-04-22 |
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