A methodology for calculating the thermal conductivity of molten salt using molecular dynamics simulations
발표자
이상헌 (서울과학기술대학교)
연구책임자
서범준 (서울과학기술대학교)
공동저자
이상헌 (서울과학기술대학교), 서범준 (서울과학기술대학교)
초록
내용
Molten salts are being actively considered as alternative coolants for small molecular reactors, where conventional water-based cooling can suffer from rapid phase change and associated safety and efficiency penalties at elevated temperatures. Reliable prediction of molten-salt thermal conductivity is therefore essential for screening candidate compositions and supporting thermo-hydraulic design. In this work, we present a molecular-dynamics methodology for calculating the thermal conductivity of molten salts with improved microscopic fidelity.
Conventional classical force fiedls often reproduce qualitative trends in thermal transport but can yield noticeable quantitative deviations due to limited transferability and incomplete description of many-body effects in dense ionic liquids. We aim to employ a machine-learning force field, enabling a more accurate representation of the potential energy surface and local ionic enviornments relevant to heat transport.