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对甲酚、丁酸和氨的物理化学数据。

Physicochemical data of -cresol, butyric acid, and ammonia.

作者信息

Kolar Praveen, Classen John, Hall Steven G

机构信息

North Carolina State University, Biological and Agricultural Engineering, 278 Weaver Labs, Campus Box 7625, Raleigh, USA, NC 27695-7625.

出版信息

Data Brief. 2019 Aug 22;26:104356. doi: 10.1016/j.dib.2019.104356. eCollection 2019 Oct.

Abstract

There is a renewed interest in treating odorous contaminants such as butyric acid, -cresol, and ammonia that are emitted from animal farming operations. However, developing newer treatment technologies require quantitative information regarding the properties of the target pollutants. Therefore, in this communication, baseline data related to physicochemical and thermodynamic properties of butyric acid, cresol, and ammonia were predicted using computational chemistry. Density functional theory was employed via B3LYP functional coupled with polarized 6-31G (d) basis set without any solvent effects using Gaussian 16W and GaussView6. The predicted baseline properties collected here are expected to be useful to scientists and engineers working in environmental mitigation technologies in developing treatment processes and make the animal agricultural industry environmental friendly and sustainable.

摘要

人们对处理动物养殖作业排放的丁酸、对甲酚和氨等有气味污染物重新产生了兴趣。然而,开发更新的处理技术需要有关目标污染物特性的定量信息。因此,在本通讯中,使用计算化学预测了丁酸、甲酚和氨的物理化学和热力学性质的基线数据。使用高斯16W和GaussView6,通过B3LYP泛函与极化的6-31G(d)基组相结合的密度泛函理论,在没有任何溶剂效应的情况下进行计算。这里收集的预测基线性质预计将对从事环境缓解技术的科学家和工程师在开发处理工艺方面有用,并使动物农业行业环境友好且可持续发展。

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