(181ao) Analysis of Brownian Dynamics and Molecular Dynamics Data of Unentangled Polymer Melts Using Proper Orthogonal Decomposition | AIChE

(181ao) Analysis of Brownian Dynamics and Molecular Dynamics Data of Unentangled Polymer Melts Using Proper Orthogonal Decomposition

Authors 

Wong, C. P. J. - Presenter, University of Alberta
Choi, P., University of Alberta
A non-linear Brownian dynamics (BD) model based upon the Rouse model was developed for unentangled polymer melts. The essence of the model is that it includes an equilibrium spring length b, a non-linear force term that is not present in the equation of motion of the Rouse model. We solved the equation of motion numerically and used the technique of proper orthogonal decomposition (POD) to obtain the dynamics information. To illustrate that the BD model can be readily implemented on polymers with different molecular structures, we applied it to polyethylene with linear, ring and star structures. For comparison purpose, we also carried out the corresponding molecular dynamics (MD) simulation on molecular models with the same sizes (N=30-73). To characterize the dynamics, time correlation functions of the end-to-end vector, the m-to-n vector and the arm vector of the linear, ring and star polyethylene were determined respectively. It was found that the longest relaxation times (τ1 s) and the relaxation times of the vectors (τv s), as well as zero-shear viscosity (η0) obtained from the BD and MD simulations agree well with each other. In addition, the time correlation functions can be reasonably described by using the eigenmodes which are orthogonal to each other.

Wong, Chi Pui Jeremy, and Phillip Choi. "Analysis of Brownian Dynamics and Molecular Dynamics Data of Unentangled Polymer Melts Using Proper Orthogonal Decomposition." Macromol. Theory Simul. (2019): 1800072.

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