Effect of temperature on curcumin solubility in a pressurized hot water solvent: Experimental and molecular dynamics simulation

Abstract

Curcumin is a valuable bioactive compound and has attracted the attention of many researchers due to its wide range of medicinal effects. In this paper, curcumin solubility in pressurized hot water (PHW) was determined by static method, and for the first time, molecular dynamics simulation of curcumin solubility in PHW was performed. Molecular dynamics simulation is a powerful method to predict the atomic behavior of different structures. Here, the simulations were performed using the COMPASS force field and Velocity Verlet motion algorithm in the Lammps simulation package. The simulation results were compared with the experimental results. The results showed that the solubility of curcumin in PHW increases with increasing temperature and the solubility at 418.15 K was >230 times its solubility at ambient temperature. Also, the diffusion coefficients of curcumin increased with increasing temperature, and it was found that the tendency of water molecules to surround the curcumin molecule, which occurs through O(OH curcumin)-H(water) interaction, increased with increasing temperature. The Absolute Average Relative Deviation (AARD) between the experimental and simulated results for solubility and density data was 9.07% and 7.85%, respectively. As a result, the molecular dynamics simulation method well predicted the solubility behavior of curcumin in PHW.