论文标题
Mangifera Indica L.的气味质量和成熟阶段的检测。
Detection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet -- a DFT outlook
论文作者
论文摘要
使用第一原理计算，研究了几何稳定性以及GraphDiyne纳米片（GDN-NS）的电子特性。 GDN-NS的结构稳定性是在声子条带结构和凝聚力的支持下建立的。本研究的主要目的是检查在各个成熟阶段的曼格菲拉（Mangifera）Indica L.（芒果）水果的气味质量以及GDN-NS材料的影响。此外，在GDN-NS上的各种挥发物的吸附，即（E，Z，Z）-1,1,3,4,8-无核酸乙烯和$γ$ -OCTALACTONE AROMAS的吸附。探索了芒果在GDN-NS上从各种成熟阶段发出的挥发物的敏感性，并通过状态频谱密度的影响进行了探索。提出的工作的结果有助于我们使用密度功能理论来检查Mangifera Indica L. Mangifera Indica L.的成熟阶段和气味质量。
Using first-principles calculation, geometrical stability together with electronic properties of graphdiyne nanosheet (Gdn-NS) is investigated. The structural stability of Gdn-NS is established with the support of phonon band structure and cohesive energy. The main objective of the present study is to check the odor quality of Mangifera indica L. (mangoes) fruits during the various ripening stage with the influence of Gdn-NS material. In addition, the adsorption of various volatiles, namely ethyl butanoate, myrcene, (E,Z,Z)-1,3,4,8-undecatetraene and $γ$-octalactone aromas on Gdn-NS is explored with the significant parameters including Bader charge transfer, energy gap, average energy gap changes and adsorption energy. The sensitivity of volatiles emitting from various ripening stages of mango on Gdn-NS were explored with the influence of density of states spectrum. The outcomes of the proposed work help us to check the ripening stage and odor quality of Mangifera indica L. by Gdn-NS material using density functional theory.
