Quantifying soft degrees of freedom in volatile organic compounds: insight from quantum chemistry and focused single molecule experiments

2020 ◽  
Vol 22 (47) ◽  
pp. 27850-27860
Author(s):  
Rahma Dahmani ◽  
Haoyue Sun ◽  
Halima Mouhib
Keyword(s):  
Volatile Organic Compounds ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Single Molecule ◽  
Degrees Of Freedom ◽  
Ethyl Esters ◽  
Volatile Organic ◽  
Simple Molecules

Asymmetric ethyl esters, simple molecules challenging quantum chemistry: Insight from molecular jet experiments.

scholarly journals Effects of Various Additives on Fermentation, Aerobic Stability and Volatile Organic Compounds in Whole-Crop Rye Silage

Agronomy ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1873
Author(s):  
Horst Auerbach ◽  
Peter Theobald ◽  
Bärbel Kroschewski ◽  
Kirsten Weiss
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Biogas Production ◽  
Ethyl Esters ◽  
Chemical Additives ◽  
Lactobacillus Buchneri ◽  
Aerobic Stability ◽  
Volatile Organic ◽  
Ruminant Diets ◽  
Secale Cereale L

Whole-crop cereal silage represents an important component of ruminant diets and is used as a substrate for biogas production. Due to the scarcity of data on whole-crop rye (Secale cereale L., WCR), our study aimed to evaluate the effects of a range of biological and chemical additives of different compositions on the fermentation and aerobic stability of silage made from this species. In addition, the production of various volatile organic compounds (VOCs), which potentially contribute to greenhouse gas emissions, was monitored. Regardless of additive treatment, all WCR silages were well fermented as reflected by the complete absence of butyric acid. Inoculants containing Lactobacillus buchneri and chemical additives reduced dry matter (DM) losses during fermentation for 53 days (p < 0.001), which were closely related with the concentration of ethanol upon silo opening (R2 = 0.88, p < 0.001). Silage treated with Lactobacillus buchneri, alone or in combination with a homofermentative strain, had the lowest yeast count (p < 0.001) and, simultaneously, the highest aerobic stability (p < 0.001). Chemical additives outperformed all other additives by largely restricting the formation of ethyl esters of lactic and acetic acids (p < 0.001). The concentration of ethanol strongly correlated with those of ethyl lactate (R2 = 0.94, p < 0.001), ethyl acetate (R2 = 0.85, p < 0.001), and total ethyl esters (R2 = 0.94, p < 0.001). The use of a simple linear regression model exclusively based on the ethanol content proved useful to predict the concentration of total ethyl esters in WCR silage (R2 = 0.93, p < 0.001).

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