祝贺杨丽红论文“Experimental and ReaxFF molecular dynamic study on pyrolysis of phenylalanine”被Fuel（IF：6.609）接收发表！
发布时间：2022-05-24
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简介：Amino acids are building blocks of protein, which is an important constituent in biomass such as algae, sewage sludge, animal manure, and food waste. Phenylalanine (Phe) is the most abundant amino acid in the amino acids with the benzene group. The pyrolysis mechanism of Phenylalanine through experimental study and Reactive Force Field (ReaxFF) molecular dynamic (MD) was studied. By comparing with Phe pyrolysis mechanisms from previous studies, major Phe pyrolysis mechanisms such as decarboxylation, dehydration, and deamination as well as the concerted rupturing of C-C bonds were verified, and several new pathways were identified: (1) dimerization of Phe to produce diketopiperazines (DKPs), (2) dimerization of phenethylamine to produce α-benzylphenethylamine, (3) deamination of Phe to cinnamic acid, and (4) dimerization of cinnamic acid or trans-cinnamic acid to 2-phenethyl-β-phenylpropionate or 3-phenylpropanoic anhydride.
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