Abstract:
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The transformation of biomass-derived molecules into platform
chemicals that can directly be employed by the chemical
industry is one of the challenges in catalysis in this century.
While some processes are cost-effective and industrially available,
the molecular insight has been advancing at a slow pace
when compared to other areas (like energy conversion). In the
present review we describe the main challenges imposed on
the theoretical simulations for the study of these complex
molecules and how the most crucial issues are typically
addressed. In particular, we focus on technical aspects like the
need for London dispersion and solvation contributions. We
also deal with the complexity of reaction networks, which
requires new approaches and ways to compile the results in the
form of databases. This allows the study of large reaction
networks for the decomposition of C2 alcohols, or the plethora
of functional groups of cyclic molecules such as lignin and
sugars. Finally, we put forward a few applications that show the
potential of atomistic simulations in the field |