Biochars have been attracting renewed attention as economical and
environmentally friendly carbon sequestration materials with a diverse range of
applications. However, experimental developments may be limited by the lack of
molecular-level knowledge of the key interactions driving these applications.
Molecular modelling techniques, such as molecular dynamics simulations, offer a
systematic and reproducible alternative and yield atomistic insights into
physicochemical processes, allowing the identification of adsorption mechanisms
and, through this, informing and guiding experimental development. In this
work, on the basis of the critical assessment of the analytical techniques for
characterisation of biochars and collation of a large volume of experimental
data, we develop molecular models of three woody biochar materials,
representative of those produced under low-, medium-, and high-temperature
treatments. We characterise these models, validating them against experimental
data, and share them with the research community. Furthermore, we detail our
iterative approach to the design of these biochar models, discuss what we have
learned about the relationship between biochar composition and its morphology,
and finally share all of the building blocks used to create these biochar
models. With this work, we hope to speed up the uptake of molecular dynamics
simulations for the study and development of biochar materials and, to this
end, we distribute our easy-to-use surface-exposed biochar models ready for the
adsorption studies