Modeling the Effect of Salinity on Soil Organic Matter
Model molecules for soil organic matter is assigned as di-hydrated CH3COOH and CH3CH2CH2CH2COOH. NaCl is assigned as a model for salinity. The present work presents DG-Gauss BLYP/DZVP level of theory to study the effect of salninty on the molecular structure of soil organic matter SOM. Vibrational spectra are analysed then some thermal parameters such as enthalphy, entrophy, free energy and heat capcity. Results indicate that salinity shifts the characterstic bands of SOM. Also the thermal parameters of SOM are increased as affected by salinity.
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Document Type: Research Article
Publication date: April 1, 2015
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