Study of Conversion of Bio-oil Model Compounds in Supercritical Water Using Density Functional Theory.

ABSTRACT: It is well known that supercritical water is a favourable medium for biomass conversion followed by its hydrodeoxygenation (HDO). Moreover, the actual kinetics and mechanism of reaction occurring in the supercritical water are not yet completely understood, either by experimental or computational approaches. Within the framework of DFT, the major challenge is non-availability of models to simulate supercritical phase. In this study, the authors manually define the descriptors of a solvation model to describe an implicit supercritical phase. In order to examine the suitability of supercritical water for thermal and hydrotreatment of bio-oil model compounds, nine different reactions involving conversion of furfural, tetrahydrofuran, xylose, phenol, guaiacol, ferulic acid, acetic acid, 2-hydr

SUBMITTER: Agrawal K 

PROVIDER: S-EPMC7280221 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature