Theoretical Characterization of Structural Disorder in the Tetramer Model Structure of Eumelanin

Abstract

Eumelanin is regarded to be an attractive candidate material for biomedical applications. Despite many theoretical studies exploring the structure of eumelanin, an exact mapping of the energetic landscape of the very large phase space of eumelanin is still elusive. In this work, we implement a piecewise Ising Model to predict formation enthalpies of Eumelanin single and double tetramers, and demonstrate its superior predictive and generalizable capabilities. We believe this model will prove very useful in theoretically characterizing the many unique properties attributed to its disorder. The modular nature of the predictive Ising model built up in this work is well-suited for analysis and characterization of a larger phase space of eumelanin polymers, including hexamers and octomers, as well as larger stacked structures, such as potential triple and quadruple eumelanin tetramers. Absorbance data can be incorporated with population-wide predictions of polymer abundance to produce weighted-average predictions of broadband absorbance of bulk eumelanin.

arXiv comment8 pages, 4 pages of Supporting Information

References in corpus (5)

• Bayesian Error Estimation in Density Functional Theory
• Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams of Transition Metal Electrode-Electrolyte Interfaces
• Maximal predictability approach for identifying the right descriptors for electrocatalytic reactions
• Quantifying Confidence in Density Functional Theory Predicted Magnetic Ground States
• Robust high-fidelity DFT study of the lithium-graphite phase diagram