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挥发性有机化合物(VOCs)对人体健康非常有害,已引起越来越多的室内空气质量研究人员的重视。本文利用分子动力学模拟方法研究了常见VOCs在聚氯乙烯板中的扩散,基于聚类分析法计算了扩散系数,研究了不同温度、不同密度的影响。结果表明:相同温度下,扩散系数苯>DEHP>甲醛,有机分子在PVC中的扩散系数随PVC密度的增加而减小,上述结果从微观层面加深了对VOCs在建筑材料中扩散过程的理解和认识,对于室内空气环境净化领域的研究和产品开发具有参考价值。
Volatile organic compounds (VOCs) are very harmful to human health and have drawn the attention of more and more indoor air quality researchers. In this paper, the molecular dynamics simulations were used to study the diffusion of common VOCs in PVC plates. The diffusion coefficient was calculated based on cluster analysis, and the effects of different temperatures and different densities were studied. The results show that at the same temperature, the diffusion coefficient of benzene> DEHP> formaldehyde, the diffusion coefficient of organic molecules in PVC decreases with the increase of the density of PVC. The above results deepen the understanding of diffusion process of VOCs in building materials Understanding, purification of indoor air environment research and product development has a reference value.