Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites

Abstract

This work presents a multiscale computational approach to probe the behavior of polymer/clay nanocomposites based on poly(ethylene oxide) (PEO)/montmorillonite (MMT) as obtained from water intercalation. In details, our modeling recipe is based on four sequential steps: (a) atomistic molecular dynamics simulations to derive interaction energy values among all system components; (b) mapping of these values onto mesoscale dissipative particle dynamics parameters; (c) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated vs exfoliated); (d) simulations at finite-element levels to calculate the relative macroscopic properties. The entire computational procedure has been applied to four PEO/MMT systems with PEO chains of different molecular weight (750, 1100, 2000, and 5000), and thermal and electrical characteristics were predicted in excellent agreement with the available experimental data. Importantly, our methodology constitutes a truly integrated multiscale modeling approach, in which no “learning against experiment” has been performed in any step of the computational recipe.

Progress in particle-based multiscale and hybrid methods for flow applications

“…Critical parameters remain uncertain, making mesoscopic solvers a prime candidate for which the critical parameters are derived directly from MD simulations. They studied and compared the structure of a Nylon-6-MMT PCN to published data and found close agreement with expected results, paving the way for Toth et al (2009) who studied different PCNs using MD and DPD and further added a macroscale FE solver. Microscopic details were preserved and passed from the lowest scale through the mesoscale up to the macroscale, and thus, no model constants needed to be defined.…”

Challenges in Multiscale Modeling of Polymer Dynamics

“…While the relaxation time of polymer chains in dilute solutions is often small compared to that in concentrated or dense polymeric systems, and, thus, less obviously demanding for multiscale methods, the unapproximated calculation of long-ranged hydrodynamic interactions and detailed properties, such as hydrogen-bond structure of the solvent and its effect on polymer dynamics, has triggered its own area of research. For reviews see, e.g., [170,369].…”

Sodium montmorillonite silylation: Unexpected effect of the aminosilane chain length

“…According to the computational recipe adopted, the molecular models of the aminosilane compounds considered (see Scheme 1) were built and geometry-optimized following a well-validated MD-based protocol [15][16][17][18][19]32].…”