Free Energy Landscape for Glucose Condensation Reactions

Dajiang Liu, Mark R. Nimlos, David K. Johnson, Michael E. Himmel, Xianghong Qian

Research output: Contribution to journalArticlepeer-review

45 Scopus Citations


Ab initio molecular dynamics and metadynamics simulations were used to determine the free energy surfaces (FES) for the acid catalyzed β-d-glucose condensation reaction. Protonation of C1-OH on the β-d-glucose, breakage of the C1-O1 bond, and the formation of C1 carbocation is the rate-limiting step. The effects of solvent on the reaction were investigated by determining the FES both in the absence and presence of solvent water. It was found that water played a critical role in these reactions. The reaction barrier for the proton-catalyzed glucose condensation reaction is solvent induced because of proton's high affinity for water. During these simulations, β-d-glucose conversion to α-d-glucose process via the C1 carbocation was also observed. The associated free energy change and activation barrier for this reaction were determined.

Original languageAmerican English
Pages (from-to)12936-12944
Number of pages9
JournalJournal of Physical Chemistry A
Issue number49
StatePublished - 2010

NREL Publication Number

  • NREL/JA-5100-50560


  • biochemical conversion
  • biomass


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