What makes a useful molecular model of biochar? A community roadmap

Abstract

Biochars are disordered carbonaceous materials produced by biomass pyrolysis, with applications spanning soil amendment, water remediation, carbon storage, and functional materials. Although they share structural features with other disordered carbons such as coal, kerogen, and activated carbons, the questions posed to biochar models are distinct, and no single model can answer all of them equally well. Model usefulness must be defined relative to a specific question and validated against independent experimental observables. This community roadmap, arising from a CECAM workshop, critically maps current molecular approaches: experimentally guided top-down reconstruction, mimetic bottom-up simulation, and hybrid methods. We argue that first-generation models have been more successful than is often acknowledged, provided they are built at sufficient length scale and with explicit control over microporosity and bulk chemistry. Structural and equilibrium interfacial properties are increasingly tractable with classical force fields, whereas dynamic and reactive behaviours require selective use of reactive methods within multiscale workflows. A parallel, largely unaddressed gap concerns the mineral and ash components of biochar, and the changes the material undergoes during ageing in soil. We identify seven open questions current models cannot yet answer reliably, and five community priorities: force field benchmarking, open model and data repositories, shared classification and metadata standards, ensemble validation, and training in reproducible practice. Across these, sustained interaction with experimentalists is essential to ground models in real observables and document where they fail. Progress will be accelerated by adapting transferable methods from coal, kerogen, and clay-organic matter frameworks rather than repeating trial-and-error development.