Long Gao, Xinhao Fan, Shengxu Zhang, Deyong Che, Baizhong Sun
{"title":"Palmitic acid graphene composite phase change materials: A molecular dynamics simulation","authors":"Long Gao, Xinhao Fan, Shengxu Zhang, Deyong Che, Baizhong Sun","doi":"10.1016/j.tca.2021.179095","DOIUrl":null,"url":null,"abstract":"<div><p>To investigate the effect of adding graphene to the thermal properties of fatty acids, an amorphous model of palmitic acid (PA)/graphene composite phase change material (CPCM) was developed. The effects of temperature and mass fraction of graphene on the mean square displacement, self-diffusion coefficient, radial distribution function, radius of gyration, specific heat capacity, and thermal conductivity (k) were calculated by performing molecular dynamics simulations. The phase transition temperature of the CPCMs decreased gradually as the mass fraction of graphene increased. The specific heat capacity and thermal conductivity of PA were significantly enhanced by the addition of graphene. The optimization of the specific heat capacity and thermal conductivity of the CPCMs depended on the system temperature and mass fraction of graphene.</p></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Thermochimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0040603121002367","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 8
Abstract
To investigate the effect of adding graphene to the thermal properties of fatty acids, an amorphous model of palmitic acid (PA)/graphene composite phase change material (CPCM) was developed. The effects of temperature and mass fraction of graphene on the mean square displacement, self-diffusion coefficient, radial distribution function, radius of gyration, specific heat capacity, and thermal conductivity (k) were calculated by performing molecular dynamics simulations. The phase transition temperature of the CPCMs decreased gradually as the mass fraction of graphene increased. The specific heat capacity and thermal conductivity of PA were significantly enhanced by the addition of graphene. The optimization of the specific heat capacity and thermal conductivity of the CPCMs depended on the system temperature and mass fraction of graphene.
期刊介绍:
Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application.
The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta.
The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas:
- New and improved instrumentation and methods
- Thermal properties and behavior of materials
- Kinetics of thermally stimulated processes