Molecular Dynamics Simulation of P-Methoxybenzaldehyde Diffusion in UV-responsive Controlled-release Microcapsules

XU Jing; LU Lixin

doi:10.19554/j.cnki.1001-3563.2026.13.019

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Packaging Engineering ›› 2026, Vol. 47 ›› Issue (13) : 163-171. DOI: 10.19554/j.cnki.1001-3563.2026.13.019

Advanced Materials

Molecular Dynamics Simulation of P-Methoxybenzaldehyde Diffusion in UV-responsive Controlled-release Microcapsules

XU Jing^1,2, LU Lixin^2,3*

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Abstract

To reveal the controlled-release mechanism of UV-responsive microcapsules at the molecular level, the work aims to systematically investigate the diffusion behavior and controlled-release mechanism of core material molecules within the microcapsule system through molecular dynamics simulation. With 4-hydroxy-7-methoxycoumarin-modified β-cyclodextrin (4H7MC-ECH-g-β-CD) as the shell material, and p-methoxybenzaldehyde as the core material, a two-phase model was established. The diffusion behavior of core materials under different light irradiation conditions was studied from the perspectives of mean square displacement and diffusion coefficient, and the UV-triggered controlled-release mechanism was explored based on interaction energy, free volume and molecular trajectories. The maximum mean square displacement of p-methoxybenzaldehyde in the microcapsule systems without ultraviolet light exposure and after 365 nm and 256 nm ultraviolet light exposure was 1.65×10^-1, 2.0×10^-2 and 3.5×10^-2 nm², respectively. The diffusion coefficient was 6.21×10^-8, 1.58×10^-9 and 1.09×10^-8 cm²/s respectively. The interaction energy was -1 052.57, -1 114.95 and -1 195.37 kJ/mol, respectively. The free volume was 10.81%, 10.95% and 9.59%, respectively. Obvious trajectory overlap and clustering phenomena existed in all motion trajectories. After light exposure, the maximum mean square displacement and diffusion coefficient of p-methoxybenzaldehyde both have a downward trend, and the effect of 365 nm ultraviolet light on the system is more significant. The variation laws of intermolecular interaction and free volume are inconsistent with the above parameters, indicating that the diffusion behavior is the result of the combined action of multiple factors, and its diffusion mode is manifested as peristaltic diffusion. This work confirms that molecular dynamics simulation is an effective means to reveal the mechanism of light-responsive controlled-release and can provide theoretical guidance for the structural design of light-responsive controlled-release carriers.

Key words

p-methoxybenzaldehyde / UV-responsive controlled-release microcapsules / diffusion mechanism / molecular dynamics simulation

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XU Jing, LU Lixin. Molecular Dynamics Simulation of P-Methoxybenzaldehyde Diffusion in UV-responsive Controlled-release Microcapsules[J]. Packaging Engineering. 2026, 47(13): 163-171 https://doi.org/10.19554/j.cnki.1001-3563.2026.13.019

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