Analytical transport network theory to guide the design of 3-D microstructural networks in energy materials: Part 1. Flow without reactions

We present a fully analytical, heuristic model the "Analytical Transport Network Model" for steady-state, diffusive, potential flow through a 3-D network. Employing a combination of graph theory, linear algebra, and geometry, the model explicitly relates a microstructural network's topology and the morphology of its channels to an effective material transport coefficient (a general term meant to encompass, e.g., conductivity or diffusion coefficient). The model's transport coefficient predictions agree well with those from electrochemical fin (ECF) theory and finite element analysis (FEA), but are computed 0.5-1.5 and 5-6 orders of magnitude faster, respectively. In addition, the theory explicitly relates a number of morphological and topological parameters directly to the transport coefficient, whereby the distributions that characterize the structure are readily available for further analysis. Furthermore, ATN's explicit development provides insight into the nature of the tortuosity factor and offers the potential to apply theory from network science and to consider the optimization of a network's effective resistance in a mathematically rigorous manner. The ATN model's speed and relative ease-of-use offer the potential to aid in accelerating the design (with respect to transport), and thus reducing the cost, of energy materials.