Elucidation of the Carbon-Dominated, Chemically and Structurally Heterogeneous, Geopolymeric Material Nanostructure

Abstract

Timely insight into fundamental material structures and access to the relevant material properties—without delving into complex experimental or sophisticated simulation-based investigations—are pivotal in accelerated material design and development processes. In the present investigation, we attempted to enable a direct physical and structural characterization of the carbon-dominated heterogeneous geopolymeric material nanostructure to critically evaluate the applicability of the general purpose DREIDING force field and assess the degree of uncertainty in the prediction of the underlying material properties. The findings of the present investigation indicate that the DREIDING force field could offer a good compromise between simple force fields and the computationally expensive quantum calculation-based force fields, where few or no experimental data are available, but with reduced accuracy. Therefore, the general-purpose DREIDING force field can potentially be used to model a class of nanoporous geopolymeric materials that exhibit significant structural and chemical heterogeneities.