Particle-mesh two-dimensional pattern reverse Monte Carlo analysis on filled-gels during uniaxial expansion

Abstract

A particle-mesh-based two-dimensional pattern reverse Monte Carlo (RMC) analysis method (PM-2DpRMC) is proposed for analyzing two-dimensional small-angle-scattering (2D-SAS) patterns. The results of analyzing such patterns in expanded gel networks filled with spherical nano-particles during uniaxial elongation are provided. Previously, characteristic 2D-SAS patterns, such as the two-point bar plate and figure-8 patterns, were observed to possess high stretching ratios in a coarse-grained molecular dynamics (CGMD) simulation, and the patterns were found to depend on the properties of the networks, such as whether they were topologically percolated or not. To establish real-space visualizations of the changes in the particle-configurations corresponding to the 2D-SAS patterns, the on-the-fly PM-2DpRMC method was employed to model the morphology changes of the filler particles during stretching in a series of 2D-SAS patterns. The use of quasi-dynamics to express deformation was validated by evaluating the accuracy of the elongation speed and the number of RMC trials predicted from the behavior of the converged χ². The results confirm that the obtained sequences of 3D configurations were similar to the original configurations obtained in the CGMD simulations. Further, a demonstrative test using actual experimental data was conducted to verify the completeness of the confirmation.