Amino acid adsorption mechanism research method based on infrared spectroscopy and DFT calculation

Abstract

The invention provides a novel goethite / water interface amino acid microstructure and adsorption action mechanism research method. According to the method, an in-situ infrared spectroscopy ATR flow cell technology and a DFT theoretical calculation means are combined to be used, the influences of amino acid molecular structures, pH value, ion strength and other factors on the micro-interface process can be illuminated, and the adsorption kinetics process of the molecular level is disclosed. According to the infrared spectroscopy ATR flow cell technology, the adsorption processes of amino acids can be monitored in situ, and interface information is subjected to on-line enrichment. According to the DFT theoretical calculation, the infrared frequency values of amino acid forms before and after adsorption can be simulated, the peak identification is performed, and the micro-interface structure is further determined. The method disclosed by the invention can provide direct experimental evidence and theoretical basis for determining the micro-interface structure and an adsorption action mechanism of the goethite / water interface amino acids.

Description

technical field [0001] The invention relates to the technical field of infrared spectroscopy and DFT calculation, and can be applied to the research on the microstructure and adsorption mechanism of amino acids at model mineral / water interfaces such as iron (hydroxide) oxide, aluminum (hydroxide) oxide, and titanium dioxide. Background technique [0002] Amino acid is the material basis of life, widely exists in living organisms and surface environmental media, and is an important component of dissolved organic nitrogen (DON) in lake sediments. Amino acids have well-defined molecular structures relative to other components of DON, allowing for in-depth studies to reveal their sediment / water interface processes. Adsorption is the initial step in the sediment / water interface reaction process, which directly affects the occurrence, distribution, migration, transformation and bioavailability of amino acids in the lake environment. [0003] Compared with lake sediments, model mi...

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Problems solved by technology

At present, some related studies have been carried out abroad on the adsorption mechanism of amino acids at the mineral / water interface, but there are relatively few domestic reports.

In particular, studies involving the microstructure and adsorption mechanism of amino acids at the goethite / water interface are rarely reported at home and abroad.

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