Molecular dynamics simulation of the mass transfer process for the drying of sugary fruits and vegetables

Zhe Zhao; Yuejin Yuan; Zhongbin Liu; Yiting Peng; Fengkui Xiong

doi:10.1515/ijfe-2024-0143

Article

Molecular dynamics simulation of the mass transfer process for the drying of sugary fruits and vegetables

Zhe Zhao , Yuejin Yuan , Zhongbin Liu , Yiting Peng and Fengkui Xiong

Published/Copyright: July 25, 2025

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From the journal International Journal of Food Engineering Volume 21 Issue 7

Abstract

A large amount of sugar is dissolved in the internal solution of sugary fruits and vegetables. The migration of sugars and the transfer of moisture take place simultaneously during the drying process. However, the mechanism of dry mass transfer in the internal micropores is not clear. In order to reveal the migration mechanism of the solution in the micropores during the drying process of sugary fruits and vegetables, and determine the influence of micropore structure characteristics on the drying mass transfer process, the molecular dynamics method was used to simulate the drying and mass transfer process in the micropores of sucrose-containing fruits and vegetables. It can be concluded that as time progresses, the sucrose molecules gradually clump together. From the radial distribution function, it can be seen that the g(r) of smooth wall was the smallest, and its moisture diffusion coefficient was the largest. With the increase of the diameter of the throat, the diffusion coefficient of water molecules in the solution increased gradually. At the same time, the equation between the water diffusion coefficient and the diameter of the throat in the micropores was obtained as y = 0.28 + 0.05x − 0.0008x ². The water diffusion coefficient and sucrose diffusion coefficient in the solution decreased with the increase of the roughness factor of the rough wall, and increased with the increase of the area fraction of the rough wall. The results of this study can provide a theoretical basis for the improvement of drying quality and process optimization analysis of fruits and vegetables.

Keywords: fruit and vegetable; drying; mass transfer; diffusion coefficient; molecular dynamics

Corresponding author: Zhongbin Liu, College of Mechanical Engineering, Sichuan University of Science & Engineering, Yibin 644000, China, E-mail: 172232288@qq.com

Funding source: Sichuan Provincial Key Lab of Process Equipment and Control and Scientific Research

Award Identifier / Grant number: GK202301

Funding source: Wuliangye-Sichuan University of Science and Engineering IUR Cooperation Project

Award Identifier / Grant number: CXY2022ZR003

Funding source: Innovation Team Program of Sichuan University of Science and Engineering

Award Identifier / Grant number: SUSE652A010

Research ethics: Not applicable.
Informed consent: Informed consent was obtained from all individuals included in this study, or their legal guardians or wards.
Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.
Use of Large Language Models, AI and Machine Learning Tools: None declared.
Conflict of interest: The authors state no conflict of interest.
Research funding: This work was supported by the financial support of the Sichuan Provincial Key Lab of Process Equipment and Control and Scientific Research [GK202301]; Wuliangye-Sichuan University of Science and Engineering IUR Cooperation Project [CXY2022ZR003]; Innovation Team Program of Sichuan University of Science and Engineering [SUSE652A010].
Data availability: Not applicable.

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Received: 2024-07-05

Accepted: 2025-06-19

Published Online: 2025-07-25

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Articles in the same Issue

https://doi.org/10.1515/ijfe-2024-0143

Keywords for this article

fruit and vegetable; drying; mass transfer; diffusion coefficient; molecular dynamics