The mechanism of sorbitol dehydration in hot acidic solutions

Sugar alcohol dehydration in hot water is an important reaction that allows for environmentally friendly biomass conversion without the use of organic solvents. Here, we report a free‐energy analysis by metadynamics (MTD) simulations based on ab initio density functional theory and semiempirical density‐functional tight‐binding method to understand the mechanism of dehydration reactions of d ‐sorbitol (SBT) in hot acidic water. Comparing the...