A Multiscale Framework for Aero-thermo-chemical DFT/CFD Simulation for Re-entry Environment

Jongkyung AN, Seunghwan KWON, Jiseon AHN, Rajkamal ANAND, Gun Jin YUN

DOI Number: XXX-YYY-ZZZ

Conference number: HiSST 2024-0040

Ultra High-Temperature Ceramics (UHTC) are being developed as surface materials for re-entry vehicles
in Low Earth Orbit (LEO) environments due to their resilience to the effects of atomic oxygen(AO).
However, evaluating the performance of UHTC ceramic materials through experiments consumes a
significant amount of time and resources. To address this, we have developed a DFT/CFD multiscale
framework for the re-entry performance assessment of heat shield materials. firstly , verification was
conducted for the use of DFT properties as input parameters for CFD analysis by comparing DFT
properties and experimental data. Secondly, the investigation explored high-temperature oxidation
mechanisms of UHTCs on different surface orienataitons, employing Ab initio Molecular Dynamics
(AIMD) , Density Functional Theory(DFT) simulations This enabled us to perform space environment
CFD simulations using DFT properties and obtatined a multiscale understanding of the oxidation
performance of re-entry bodies with heat shielding materials.

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CFD(Computational Fluid Dynamics), DFT(density Functional Theory, Multiscale Simulation, re-entry

In Categories: 1.Events, HiSST 2024, Materials and Structures

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