1,3-Butadiene is an important organic chem., most widely sourced from the extraction of C4 fractions, which are byproducts of ethylene cracking units.The choice of extractant significantly affects product quality.Traditional extractants for butadiene extraction may have issues such as high cost, large consumption, and environmental pollution.Therefore, a green solvent is needed to resolve the existing problems.In this study, the Data Envelopment Anal. (DEA) method was first used to comprehensively evaluate 20 organic solvents and 36 deep eutectic solvents (DESs).Six extractants with comprehensive evaluation scores above 0.9 were identified, with ChCl:Urea(1:2) having the highest evaluation score.Secondly, the interaction energy between the extractant and the butadiene system was calculated to analyze the feasibility of separating butadiene from a mechanistic perspective.Finally, a butadiene extraction process using ChCl:Urea(1:2) was established.A butadiene mass fraction of 99.70% was obtained, proving the good extraction performance of ChCl:Urea(1:2) for butadiene.Compared to the process using acetonitrile as the extractant, energy consumption was reduced by 10.6%.This highlights the advantages of ChCl:Urea(1:2).

01 May 2025·Food Chemistry

Revealing the flavor changes of spiced beef under different thermal treatment temperatures: A complementary approach with GC-IMS and GC-O-MS

Article

Author: Pan, Qiong ; Li, Peijun ; Xiao, Qing ; Xu, Baocai ; Gu, Qianhui ; Shao, Xuefei ; Chen, Conggui

The flavor profiles of spiced beef (SB) and the impact of thermal treatment temperature were analyzed using complementary GC-IMS and GC-O-MS techniques. The results indicated that spice, roasted-meaty, and caramel flavors significantly contributed to the SB profile. Thermal treatment degraded α-phellandrene, citral, γ-terpinene, and other terpenoids, reducing spice flavor intensity. However, milder thermal treatments at 80°C and 95°C lessened this degradation. Increasing temperatures promoted fat oxidation and degradation, Maillard reactions, and Strecker degradation of amino acids. Thus, appropriate thermal treatment enhanced compounds related to roasted-meaty flavor (e.g., 3-methylbutyraldehyde, 1-octen-3-ol) and caramel flavor (e.g., hydroxyacetone). However, intense thermal treatment at 110 °C caused excessive Maillard reactions that produced off-flavors like 2-methylthiophene and methyl disulfide. This study provides insights into flavor changes in spice meat products under different thermal treatment temperatures. It provides a practical foundation and a theoretical basis for the traditional processing and sterilization methods of SB.

17 Apr 2025·ACS Earth and Space Chemistry

Two-State Spin-Forbidden Formation of Amide Molecules in the Interstellar Medium

Author: Varganov, Sergey A. ; Mirzanejad, Amir

The C₂H₅NO isomers are the simplest family of mols. containing a peptide bond and therefore highly relevant to astrochem. and astrobiol.We investigate the possible formation mechanisms of the C₂H₅NO amide isomers from the precursors detected in the interstellar medium, focusing on the reaction pathways involving two electronic states with different spin multiplicities.To identify the barrierless reaction pathways, we performed d. functional theory and high-level coupled cluster calculations on the reactants, products, intermediates, transition states, and min.-energy crossing points between singlet and triplet electronic states.Our calculations demonstrate the significance of two-state spin-forbidden pathways in the formation of acetamide, N-methylformamide, and acetimidic acid from acetaldehyde, imidogen, formamide, and methylene.The proposed spin-forbidden pathways provide simple barrierless mechanisms for the formation of the amide isomers in the gas phase, in contrast to the previously proposed reactions catalyzed by surfaces of interstellar icy grains.The proposed mechanisms are consistent with the abundances of acetamide and N-methylformamide observed in Sagittarius B2 North and predict the presence of acetimidic acid in the same region, motivating future observational efforts to identify this mol. in the interstellar medium.

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