钠基纳米流体中纳米团簇的结构及稳定性分析研究OA

In order to enhance the safety of sodium-cooled fast reactor coolants,the research direction of so-dium-based nanofluids has been proposed.In sodium-based nanofluids,the intrinsic properties of metallic sodium fluid are modified by incorporating nanoparticles into sodium.This approach can adjust the chemical reaction cross-sections of the coolant while preserving its excellent heat transfer characteristics,thereby ef-fectively mitigating the consequences of sodium fires or sodium-water reaction accidents.This study employs density functional theory(DFT)and electronic structure analysis methods to computationally investigate the structures of titanium,iron,and copper nanoclusters(TMn,TM=Ti,Fe,Cu;n=2～13)and their sodium-con-taining complexes(Na-TMn).Analysis indicates that the selected transition metal nanoclusters themselves possess high thermal stability and binding energy,with a significant electronegativity difference relative to so-dium atoms.These intrinsic properties theoretically support their potential as sodium-based nanofluid addi-tives,helping to maintain structural integrity in liquid sodium and potentially suppress the chemical activity of sodium through electronic interactions.This study provides a theoretical basis for the selection of nanoparti-cles and the preparation of sodium-based nanofluids in subsequent research.