TY - JOUR
T1 - Predicting the Decomposition Mechanism of the Serine α-Amino Acid in the Gas Phase and Condensed Media
AU - Al-Kwradi, Mubarak
AU - Ali, Labeeb
AU - Altarawneh, Mohammednoor
N1 - Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society.
PY - 2023
Y1 - 2023
N2 - Comprehending the nitrogen combustion chemistry during the thermal treatment of biomass demands acquiring a detailed mechanism for reaction pathways that dictate the degradation of amino acids. Serine (Ser) is an important α-amino acid that invariably exists in various categories of biomass, most notably algae. Based on density functional theory (DFT) coupled with kinetic modeling, this study presents a mechanistic overview of reactions that govern the fragmentation of the Ser compound in the gas phase as well as in the crystalline form. Thermokinetic parameters are computed for a large set of reactions and involved species. The initial decomposition of Ser is solely controlled by a dehydration channel that leads to the formation of a 2-aminoacrylic acid molecule. Decarboxylation and deamination routes are likely to be of negligible importance. The falloff window of the dehydration channel extends until the atmospheric pressure. Bimolecular reactions between two Ser compounds simulate the widely discussed cross-linking reactions that prevail in the condensed medium. It is demonstrated that the formation of the key experimentally observed products (NH3, CO2, and CO) may originate from direct bond fissions in the melted phase of Ser prior to evaporation. A constructed kinetic model (with 24 reactions) accounts for the primary steps in the degradation of the Ser molecule in the gas phase. These steps include dehydration, decarboxylation, deamination, and others. The kinetic model presents an onset decomposition temperature of 700 K with the complete conversion attained at ∼1090 K. Likewise, the model portrays the temperature-dependent increasing yields of CO2 and NH3. The results presented in this work offer a detailed analysis of the intricate chemical processes involved in nitrogen transformations, specifically in relation to amino acids. Amino acids play a crucial role as the primary nitrogen carriers in biomass, such as microalgae and protein-rich biomass.
AB - Comprehending the nitrogen combustion chemistry during the thermal treatment of biomass demands acquiring a detailed mechanism for reaction pathways that dictate the degradation of amino acids. Serine (Ser) is an important α-amino acid that invariably exists in various categories of biomass, most notably algae. Based on density functional theory (DFT) coupled with kinetic modeling, this study presents a mechanistic overview of reactions that govern the fragmentation of the Ser compound in the gas phase as well as in the crystalline form. Thermokinetic parameters are computed for a large set of reactions and involved species. The initial decomposition of Ser is solely controlled by a dehydration channel that leads to the formation of a 2-aminoacrylic acid molecule. Decarboxylation and deamination routes are likely to be of negligible importance. The falloff window of the dehydration channel extends until the atmospheric pressure. Bimolecular reactions between two Ser compounds simulate the widely discussed cross-linking reactions that prevail in the condensed medium. It is demonstrated that the formation of the key experimentally observed products (NH3, CO2, and CO) may originate from direct bond fissions in the melted phase of Ser prior to evaporation. A constructed kinetic model (with 24 reactions) accounts for the primary steps in the degradation of the Ser molecule in the gas phase. These steps include dehydration, decarboxylation, deamination, and others. The kinetic model presents an onset decomposition temperature of 700 K with the complete conversion attained at ∼1090 K. Likewise, the model portrays the temperature-dependent increasing yields of CO2 and NH3. The results presented in this work offer a detailed analysis of the intricate chemical processes involved in nitrogen transformations, specifically in relation to amino acids. Amino acids play a crucial role as the primary nitrogen carriers in biomass, such as microalgae and protein-rich biomass.
UR - http://www.scopus.com/inward/record.url?scp=85184928908&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85184928908&partnerID=8YFLogxK
U2 - 10.1021/acsomega.3c10496
DO - 10.1021/acsomega.3c10496
M3 - Article
AN - SCOPUS:85184928908
SN - 2470-1343
JO - ACS Omega
JF - ACS Omega
ER -