Multiscale analysis of the optimization of reaction efficiency of polyethylene glycol on aluminum-based flameless rationed heaters

文献类型： 外文期刊

第一作者： Si, Kai

作者： Si, Kai;Zhang, Dequan;Zhang, Chunjiang;Yin, Hang

作者机构：

关键词： Self-heating food packaging; Aluminum-based flameless ration heaters; Molecular dynamics; Surface interaction; Optimization mechanisms

期刊名称：MATERIALS CHEMISTRY AND PHYSICS （ 影响因子：4.7； 五年影响因子：4.4 ）

ISSN： 0254-0584

年卷期： 2025 年 333 卷

页码：

收录情况： SCI

摘要： Self-heating food packaging is a representative example of porous materials. Its high efficiency allows aluminum- based flameless heaters to effectively warm food packaging in extremely cold climates without limitations, ensuring the availability of heated meals at any time of day. In current work, we investigated the optimization mechanism of incorporating polyethylene glycol (PEG) on the surface reaction efficiency of aluminum-based flameless rationed heaters (AFRHs) from a multiscale perspective. First, molecular dynamics (MD) simulations using the reactive force field (ReaxFF) were conducted to assess the impact of PEG addition on surface structural changes, mean square displacement, diffusion coefficients, and water molecule retention in tricalcium aluminate (C3A). Results show that PEG rapidly enters the pore channel with water, forming a "passivation layer" on the surface. This "passivation layer" replaces the surface water forces (Os-Hw, Ca-Ow) with the surface PEG forces. This phenomenon leads to a significant increase in the retention of water molecules at the ends and, with a diffusion coefficient close to that of capillary water (2.02 x 10-8 m2/s) through the pore channel. Afterward, Temperature measurements and microscopy supported these nanoscale findings, showing PEG notably influenced the reaction degree and exothermicity. Together, The multiscale analysis offers theoretical insights into PEG surface engineering, enabling sustainable AFRHs optimization and efficiency enhancement.

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