Accelerated adsorption structure determination of lignocellulosic molecules

Joakim Jestilä*, Nian Wu, Fabio Priante, Adam Foster

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Artikkeli kirjassa/konferenssijulkaisussaPosterScientific

Abstrakti

Lignocellulosic biomass is a highly heterogeneous composite material that remains underutilized as feedstock for renewable materials. One of the main challenges hindering atom-efficient utilization is confident identification of the components and their three-dimensional atomic level structure. Here, we present a study of the adsorption of unbranched prototype hemicellulose
components, the xylooligosaccharides β-xylose and β-1,4-linked-xylotetraose. As flexible molecules, efficient and realistic traversal of the corresponding conformational phase space becomes critical for the success of the minimum structure search. The global optimization challenge is met with Bayesian optimization as implemented in the BOSS code. This enables
construction of a surrogate model of the corresponding density functional theory (DFT) potential energy surface, which can subsequently be traversed to yield predicted local and global minima configurations. In addition, the DFT data is used in training of the Neural Equivariant Interatomic Potential (NequIP), further accelerating structure determination, as the potential learns to equate a given atomistic configuration with the corresponding quantum chemical energies and forces, effectively bypassing the electronic degrees of freedom.
AlkuperäiskieliEnglanti
TilaJulkaistu - 10 lokak. 2023
OKM-julkaisutyyppiEi oikeutettu
TapahtumaNanoscience Days - Jyväskylä, Suomi
Kesto: 10 lokak. 202311 lokak. 2023

Conference

ConferenceNanoscience Days
Maa/AlueSuomi
KaupunkiJyväskylä
Ajanjakso10/10/202311/10/2023

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