Metal–organic frameworks (MOFs) are an emerging class of porous crystalline materials that show promise for a variety of applications, including gas storage and separations, catalysis, sensing, and drug delivery. Lactic acid is a chemical that proliferates in the body after excess strain on the muscles. Strategies that reduce the buildup of lactic acid in the human body following strenuous exercise are desirable. Due to their ability to work as delivery systems, a number of different MOFs were theoretically investigated for their potential to adsorb lactic acid. Periodic density functional theory (DFT) calculations were performed for a lactic acid molecule confined within the pores of selected benchmark MOFs. The optimal location of lactic acid within these MOFs was determined through such quantum mechanical calculations. The adsorption energy (Δ<i>E</i>) was then calculated for each MOF–lactic acid system to determine which material exhibits the greatest interaction with lactic acid, and therefore show promise for capturing these chemicals. This study provides computational insights into possibly using MOFs to remove unwanted lactic acid in the human body.

Theoretical adsorption of lactic acid through benchmark metal-organic frameworks: Applications in computational chemistry

2019 Spring National Meeting

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