Journal ArticleDOI
Recent progress in quantum chemistry modeling on the pyrolysis mechanisms of lignocellulosic biomass
TLDR
In this article, an in-depth understanding of the biomass pyrolysis reaction mechanisms is presented, with a focus on lignocellulose biomass to produce various fuels and chemicals.Abstract:
Pyrolysis of lignocellulose biomass to produce various fuels and chemicals has gained increasing interest in recent decades. An in-depth understanding of the biomass pyrolysis reaction mechanisms i...read more
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A comprehensive review on lignin pyrolysis: Mechanism, modeling and the effects of inherent metals in biomass
TL;DR: In this paper, the pyrolysis of lignin from the aspects of mechanism, modeling, and effects of inorganic species is comprehensively reviewed, with special attention paid to the structure representation and reaction network.
Journal ArticleDOI
Machine learning prediction of pyrolytic gas yield and compositions with feature reduction methods: Effects of pyrolysis conditions and biomass characteristics.
Qinghui Tang,Yingquan Chen,Haiping Yang,Ming Liu,Haoyu Xiao,Shurong Wang,Hanping Chen,Salman Raza Naqvi +7 more
TL;DR: In this article, the authors used machine learning algorithms combined with feature reduction for predicting pyrolytic gas yield and compositions based on pyrolys conditions and biomass characteristics.
Journal ArticleDOI
A comprehensive review on lignin pyrolysis: Mechanism, modeling and the effects of inherent metals in biomass
TL;DR: In this paper , the pyrolysis of lignin from the aspects of mechanism, modeling, and effects of inorganic species is comprehensively reviewed, with special attention paid to the structure representation and reaction network.
Journal ArticleDOI
Catalytic conversion of lignocellulosic biomass into chemicals and fuels
Weiping Deng,Yunchao Feng,Jie Fu,Hai-Zhou Guo,Yongming Luo,Buxing Han,Zhicheng Jiang,Lingzhao Kong,Changzhi Li,Haichao Liu,Phuc Thanh Thien Nguyen,Puning Ren,Feng Wang,Shuai Wang,Yanqin Wang,Yehong Jamie Wang,Sie Shing Wong,Kai Yan,Ning Yan,Xiao-Feng Yang,Yuanbao Zhang,Zhan Zhang,Xianhai Zeng,Hui Zhou +23 more
TL;DR: A review on the state-of-the-art catalytic transformation of lignocellulosic biomass into value-added chemicals and fuels can be found in this paper .
Journal ArticleDOI
Recent Modeling Approaches to Biomass Pyrolysis: A Review
TL;DR: A considerable amount of the literature as discussed by the authors is devoted to the literature on thermochemical conversion of biomass pyrolysis, which undergoes a complex set of concurrent and competitive reactions in oxygen depleted conditions.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.