Bo Chen¹, Bo Liu^2,*, Yong Chao³, Chao Zhong¹

Journal of Renewable Materials, Vol.10, No.12, pp. 3491-3504, 2022, DOI:10.32604/jrm.2022.021302

Abstract The formation process of aromatic hydrocarbon tar during the pyrolysis process of biomass components of cellulose and lignin was carried out by quantum chemical calculation based on density functional theory method B3LYP/6-31G++(d, p). 5-Hydroxymethylfurfural was chosen as the model compound of cellulose and hemicellulose, and syringaldehyde was chosen as the model compound of lignin. The calculation results show that the formation process of cellulose monocyclic aromatic hydrocarbon tar is the conversion process of benzene ring from furan ring, and the highest reaction energy barrier appears in the process of decarbonylation, which is 370.8 kJ/mol. The formation of lignin monocyclic aromatic… More >

Che-Wun Hong^1,2, Wei-Hui Chen¹

CMES-Computer Modeling in Engineering & Sciences, Vol.72, No.3, pp. 211-228, 2011, DOI:10.3970/cmes.2011.072.211

Abstract This paper intends to use semiconductor quantum dots (cadmium sulphide- CdS) and/or biological pigments (chlorophyll-a derivatives) to replace those expensive ruthenium (Ru) dyes in photoelectrochemical solar cells. Based on the computational quantum chemistry, the molecular structures of (CdS)_n (n=1 ~ 22) clusters and chlorophyll-a derivatives (chlorin-H₃⁺ and chlorin-H₁₇⁺) are configured and optimized. Density functional theory (DFT) of the first principles calculations, which chose B3LYP (Becke 3-parameter Lee-Yang-Parr) and PBE (Perdew-Burke- Ernzerhof) exchange correlation functionals, is employed. Photoelectric properties, such as: molecular orbital, density of state (DOS), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and resultant band gaps… More >

Kemei Pei^1,*, Yueben Dong¹, Lei Chen¹

CMC-Computers, Materials & Continua, Vol.55, No.1, pp. 189-200, 2018, DOI:10.3970/cmc.2018.055.189

Abstract Raman (resonance Raman, FT-Raman), IR and UV-visible spectroscopy and quantum chemistry calculations were used to investigate the photodissociation dynamics of furfural in S₂ state. The resonance Raman(RR) spectra indicate that the photorelaxation dynamics for the S₀→S₂ excited state is predominantly along nine motions: C=O stretch ν₅ (1667 cm^-1), ring C=C antisymmetric stretch ν₆ (1570 cm^-1), ring C=C symmetric stretch ν₇ (1472 cm^-1), C2-O6-C5 symmetric stretch/C1-H8 rock in plane ν₈ (1389 cm^-1), C3-C4 stretch/ C1-H8 rock in plane ν₉ (1370 cm^-1), C5-O6 stretch in plane ν₁₂ (1154 cm^-1), ring breath ν₁₃ (1077 cm^-1), C3-C4 stretch ν₁₄ (1020 cm^-1), C3-C2-O6 symmetric stretch… More >