A course-grained model for polyethylene glycol polymer

Nicholson, Don M.; Wang, Qifei; Keffer, David J.

doi:10.1063/1.3664623

A course-grained model for polyethylene glycol polymer

Journal Article · Wed Nov 30 23:00:00 EST 2011 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3664623· OSTI ID:1034696

Nicholson, Don M. ^[1]; Wang, Qifei ^[1]; Keffer, David J. ^[1]

ORNL

A coarse-grained (CG) model of polyethylene glycol (PEG) was developed and implemented in CG molecular dynamics (MD) simulations of PEG chains with degree of polymerization (DP) 20 and 40. In the model, two repeat units of PEG are grouped as one CG bead. Atomistic MD simulation of PEG chains with DP = 20 was first conducted to obtain the bonded structural probability distribution functions (PDFs) and nonbonded pair correlation function (PCF) of the CG beads. The bonded CG potentials are obtained by simple inversion of the corresponding PDFs. The CG nonbonded potential is parameterized to the PCF using both an inversion procedure based on the Ornstein-Zernike equation with the Percus-Yevick approximation (OZPY{sup -1}) and a combination of OZPY{sup -1} with the iterative Boltzmann inversion (IBI) method (OZPY{sup -1}+IBI). As a simple one step method, the OZPY{sup -1} method possesses an advantage in computational efficiency. Using the potential from OZPY{sup -1} as an initial guess, the IBI method shows fast convergence. The coarse-grained molecular dynamics (CGMD) simulations of PEG chains with DP = 20 using potentials from both methods satisfactorily reproduce the structural properties from atomistic MD simulation of the same systems. The OZPY{sup -1}+IBI method yields better agreement than the OZPY{sup -1} method alone. The new CG model and CG potentials from OZPY{sup -1}+IBI method was further tested through CGMD simulation of PEG with DP = 40 system. No significant changes are observed in the comparison of PCFs from CGMD simulations of PEG with DP = 20 and 40 systems indicating that the potential is independent of chain length.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1034696

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Journal Issue: 21 Vol. 135; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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A course-grained model for polyethylene glycol polymer

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