Scaling Behaviour of Different Polymer Models in Dissipative Particle Dynamics of Unentangled Melts

0431977 - ÚCHP 2015 RIV GB eng J - Článek v odborném periodiku
Posel, Zbyšek - Rousseau, B. - Lísal, Martin
Scaling Behaviour of Different Polymer Models in Dissipative Particle Dynamics of Unentangled Melts.
Molecular Simulation. Roč. 40, č. 15 (2014), s. 1274-1289. ISSN 0892-7022. E-ISSN 1029-0435
Grant CEP: GA ČR(CZ) GA13-02938S
Grant ostatní: GA UJEP(CZ) 53222 15 0008 01; CNRS-ASRT(FR) 20206
Institucionální podpora: RVO:67985858
Klíčová slova: coarse-grain potential * dissipative particle dynamics * rouse model
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.133, rok: 2014

We present a dissipative particle dynamics (DPD) study of scaling behaviour for three polymer models. The scaling behaviour is explored for the conformational and dynamic properties of unentangled polymer melts. DPD employs a bead–spring model together with an aggressive coarse-graining to represent polymers at the mesoscale. The first model studied utilises a simple soft repulsion potential for the bead–bead interactions together with a harmonic spring potential to connect beads into a polymer chain. The second model differs from the first model by replacing the harmonic spring with a finitely extensible nonlinear elastic spring. The third model uses realistic coarse-grain potentials for the bead–bead, spring and bending interactions based on the iterative Boltzmann inversion procedure and it corresponds to a mesoscopic model of polyethylene. We systematically vary the chain length and spring constant (in the case of the first and second models), and simulate the conformational properties such as the end-to-end distance or radius of gyration, and dynamic properties such as the centre-of-mass self-diffusion coefficient or viscosity. The scaling of the conformational and dynamic properties with chain length (scaling laws) is compared with the Rouse theory, which is considered as a standard theory for unentangled polymer melts. The comparison shows that simulated scaling laws typically agree with the Rouse scaling laws for the DPD polymer models with more than 10 DPD beads. For the shorter DPD polymers, deviations from the Rouse theory exist and become significant for the dynamic properties, especially for the viscosity of the polymer melts.
Trvalý link: http://hdl.handle.net/11104/0236495