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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Presentation Title Determination of Thermal Transport in Solids and Liquids by Non-equilibrium Molecular Dynamics Simulations
Author(s) Jonathan Severin, Philippe Jund, Sophie Loehlé
On-Site Speaker (Planned) Philippe Jund
Abstract Scope Whenever heat transfers are involved in technological processes, understanding and predicting thermal properties is a key advantage. When designing new materials and compounds, computer simulations are more and more employed as a guideline before going to the synthesis and characterization that are often long and expensive. The aim of this work is to develop simulation methodologies based on non-equilibrium molecular dynamics (NEMD) to calculate the thermal conductivity of solids and liquids, and eventually, predict the thermal behavior of solid-liquid interfaces. Focusing on the automotive applications we applied these methods to materials such as crystalline iron oxide (modeling the mechanical parts of a car engines) [1] and poly-α-olefin base oils (PAO) acting as realistic lubricant models. We present calculation results in good agreement with measurements along with valuable insights into the methods and their compatibility with the systems under study. [1] Severin, Jund, J. Chem. Phys. 146, 054505 (2017).
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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First-principles Calculations on the Multiferroic Properties of Two-dimensional Oxides
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