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Updated: Jan 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Deciphering the butylated hydroxytoluene dissolution behavior in solid-liquid systems through coupled experimental
Xing Wu1, Xiaowei Cheng1, Shiyu Sun2
1School of Chemical and Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang 050018, China.
Abstract:
The insight of dissolution behavior at solid-liquid equilibrium systems offers a guideline for crystallization design, development, and further desired products preparation, while it is restricted in understanding the dissolution behavior. In this work, butylated hydroxytoluene (BHT) is chosen as the model substance due to the flake crystal shape, inducing the difficulty in filtering and washing, to study its dissolution behavior by joint experiments and molecular simulation approaches. Solubility determined by the gravimetric method increases with temperature. The modified Apelblat model shows the best predictability. Thermodynamic analysis reveals that the dissolution is endothermic and entropy increase process, and enthalpy acts as the key contributor to Gibbs free energy in the dissolution process. Crystal structure and molecular simulations show that the BHT is more easily dissolved in solvents with stronger solute-solvent interaction energy. This study offers the information for the crystallization design, operation, and the understanding of dissolution at the molecular level.
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