Journal ArticleDOI
Unraveling the Reactions that Unravel Cellulose
Reads0
Chats0
TLDR
A concerted reaction mechanism is discovered that is more favorable than previously proposed mechanisms and is in better alignment with experimental findings, which opens the door to accurate process modeling and educated catalyst design, which are vital steps toward producing more cost-efficient renewable energy.Abstract:
For over 90 years, researchers have postulated mechanisms for the cleavage of cellulose’s glycosidic bonds and resulting formation of levoglucosan without reaching consensus. These reactions are ke...read more
Citations
More filters
Journal ArticleDOI
Lignocellulosic biomass pyrolysis mechanism: A state-of-the-art review
TL;DR: A broad review of the state-of-the-art biomass pyrolysis research can be found in this article, where three major components (cellulose, hemicellulose and lignin) are discussed in detail.
Journal ArticleDOI
Reaction mechanisms and multi-scale modelling of lignocellulosic biomass pyrolysis
TL;DR: In this article, the authors describe pyrolysis of lignocellulosic biomass, and the individual reaction mechanisms of cellulose, hemicellulose and lignin are initially described.
Journal ArticleDOI
A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition
TL;DR: This work provides a mechanistic understanding of the various competing reactions in fast pyrolysis of cellulose and other glucose-based carbohydrates through a unified microkinetic model that incorporates the reactions of the cellulose chain and of the glucose intermediate to form a variety of bio-oil components.
Journal ArticleDOI
A critical review on hemicellulose pyrolysis
TL;DR: The status of hemicellulose pyrolysis in terms of experimental investigations, reaction mechanisms, and kinetic modeling is reviewed in this paper, with a focus on recent results, challenges, and future prospects.
Journal ArticleDOI
Effect of cellulose crystallinity on the formation of a liquid intermediate and on product distribution during pyrolysis
Zhouhong Wang,Armando G. McDonald,Roel Johannes Maria Westerhof,Sascha R.A. Kersten,Christian Martin Cuba-Torres,Su Ha,Brennan Pecha,Manuel Garcia-Perez +7 more
TL;DR: The effect of cellulose crystallinity on the formation of a liquid intermediate and on its thermal degradation was studied thermogravimetrically and by Py-GC/MS using a control cellulose (Avicel, crystallinity at 60.5%) and ball-milled Avicel (low cellulose, 6.5%).
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Journal ArticleDOI
Synthesis of transportation fuels from biomass: chemistry, catalysts, and engineering.
TL;DR: Hydrogen Production by Water−Gas Shift Reaction 4056 4.1.