Biochars are human-made carbonaceous materials produced from various organic materials, often anthropogenic wastes, under high heat and limited oxygen conditions. While biochars have been used for many years in the context of soil amendment, more recently, they have been at the centre of growing attention thanks to their successful environmental applications in various contexts, ranging from water purification and pollution remediation to energy storage and carbon sequestration.

What makes biochars so versatile is their high surface area, electrical properties, and the diversity of surface-exposed functional groups. These properties are connected to the starting material and the pyrolysis conditions employed during production; with further enhancements achieved through biochar pre- and post-treatments. Whereas one would wish to produce biochars with tailored properties for a bespoke application, the reality is that the process of producing such functional material is often left to serendipity, relying on trial-and-error in the laboratory. Even when the production of biochar is combined with extensive and careful experimental analysis, the connection between biochar’s properties and its underlying molecular structures remains, at best, system-specific, if not inexistent. This is due to the intrinsic molecular complexity of biochars which is further enhanced by the variability brought by the production conditions and the diversity in the feedstocks. Nevertheless, the lack of knowledge of the structure-property relations of the biochars is one of the most significant obstacles in the development and application of these auspicious materials.

In this context, molecular modelling is a technique that has been widely used to uncover structure-property relations in most diverse systems, becoming a key step in the design of new materials. Yet, molecular modelling has been only sparsely applied to the biochars, and until very recently, the models have been oversimplified and non-representative of real complex biochars. Only in the last couple of years key steps in the development of biochar molecular models have been taken. These approaches are built upon earlier works on the construction of kerogens and chars and incorporate experimental analysis and/or large characterisation datasets of biochar materials. Nonetheless, even with these very recent advancements, the full potential of molecular modelling techniques is yet to be explored for the examination and design of biochars.

This workshop aims to connect experimentalists and modellers working on elucidating biochar formation mechanisms, material structure, and performance. We strive to create a synergetic discussion between these two groups, accelerating the connection between theory and experiment. Some of the significant areas of interest include: (1) developing realistic models describing biochar formation from cellulose, hemicellulose, lignin and proteins; and (2) developing realistic molecular representations of biochar structure and models describing the relationship between these materials and their performance on targeted applications. 

The workshop will bring together experimental and computational scientists to share expertise and define future directions for joint development in the area. It will identify goals and obstacles and highlight the key steps to be taken to ensure rapid integration of the modelling and experimental expertise into the development of biochar materials.