Molecular dynamics simulations on the binary eutectic system Na2CO3-K2CO3
作者： Lichan Du , Jing Ding , Weilong Wang , Gechuanqi Pan , Jianfeng Lu
DOI: 10.1016/J.EGYPRO.2017.12.244
关键词: Heat transfer 、 Molecular dynamics 、 Carbonate 、 Heat capacity 、 Bond energy 、 Thermal conductivity 、 Materials science 、 Salt (chemistry) 、 Thermodynamics 、 Eutectic system
摘要: Abstract Molten carbonate salts as phase change materials have received particular attention for high-temperature thermal energy storage and heat transfer applications due to desirable characteristics such wide operating temperature range, low causticity excellent stability. In this study, molecular dynamics (MD) simulations were performed on the binary salt Na2CO3-K2CO3 (58-42 mol%) based an effective pair potential model, a Born-Mayer type combined with Coulomb term. The dependences of thermodynamic properties including density, sheer viscosity conductivity simulated in detail from 1000 1400 K, which all difficult achieve experiments account extreme conditions. Moreover, radial distribution functions (RDF) coordination number curves characterized explore mechanisms their microscopic view. simulation results suggested that changes induced by distance between ions. Besides, it can be concluded high bond strong covalent C-O molten must contribute large specific capacity comparison un-oxyacid salts.
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