Geochemical processes at the nanoscale constitute a rich microcosm of complex, intertwined reaction networks and molecular transport mechanisms. Crystalline and amorphous materials, water, ions, gases, and molecular entities altogether generate dynamic molecular ensembles that govern the essence of phase transformations, metamorphic and metasomatic reactions, as well as reactions in the setting of cements, pastes, and other manufactured materials, as well as silica-water reactions prerequisite to the origin of life. The current state-of-the-art theoretical description for these systems is still in its infancy. Thermodynamic and kinetic models rely on macroscopic laws and homogeneous mechanisms, where transport is often excluded from consideration. Reactive transport models, in turn, operate on large scales and employ simplistic kinetic models or thermodynamic solvers, thereby excluding the molecular complexity and heterogeneity of multi-phase systems at small scales. We discuss in this presentation hybrid approaches to modeling the behavior of complex geochemical systems at the nanoscale by employing methods from Molecular Dynamics[1], kinetic Monte Carlo[2], Cellular Automata, material transport, and other techniques under one conceptual theoretical framework. The research presented is relevant to the origin of life study, but can also be applied to other processes where complex heterogeneous systems cannot be understood by means of conventional modelling or experimental techniques.

[1] “Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces” (2021) Randall T. Cygan, Jeffery A. Greathouse, Andrey G. KalinichevJ. Phys. Chem. C, 125, 32, 17573–17589.

[2] “Mineral Dissolution Kinetics: Pathways to Equilibrium” (2021) Inna Kurganskaya, Andreas Luttge, ACS Earth Space Chem. 2021, 5, 7, 1657–1673