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国际多尺度计算工程期刊
影响因子: 1.016 5年影响因子: 1.194 SJR: 0.554 SNIP: 0.82 CiteScore™: 2

ISSN 打印: 1543-1649
ISSN 在线: 1940-4352

国际多尺度计算工程期刊

DOI: 10.1615/IntJMultCompEng.2017018709
pages 199-217

MOLECULAR DYNAMICS STUDY ON INTERFACIAL THERMAL RESISTANCE BETWEEN ORGANIC NANOPARTICLES AND ALKALI MOLTEN SALT MIXTURES

Byeongnam Jo
Department of Mechanical Engineering, Ajou University, Worldcup-ro 206, Yeongtong-gu, Suwon, 16499, Republic of Korea; Department of Mechanical Engineering, Texas A&M University, College Station, Texas 77843, USA
Debjyoti Banerjee
Texas A&M University, Mechanical Engineering, MS 3123 TAMU, College Station, TX 77843-3123, USA

ABSTRACT

.Interfacial thermal resistances between organic nanoparticles and liquid alkali molten salt mixtures were estimated using molecular dynamics simulations. In order to understand the interfacial thermal resistance behaviors as to differ-ent particles, three carbon particles—single-wall carbon nanotube (SWNT), fullerene (C60), and graphite sheets—were employed in this study. Transient heat transfer between a carbon particle and molecules of the molten salt mixtures were simulated on the basis of the lumped capacitance method. The effects of material properties, and particle shapes and sizes on the interfacial thermal resistance were investigated. Additionally, the characteristics of the molten salt mixture molecules in liquid phase were comprehended by plotting local density variations along the relative position from the particle: the existence of the compressed liquid layer was confirmed. Finally, the interfacial thermal resistance of functionalized SWNT using two functional groups (carboxylic and amine groups) was estimated and also the critical diameter of the nanoparticle which maximizes the thermal conductivity and the specific heat capacity of molten salt nanofluids was predicted.


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