Scholarlink

MULTICOMP is a specialized package developed for multiscale modeling of polymer nanomaterials, including nanocomposites. One of the properties most frequently requested in R&D research that can be estimated with MULTICOMP is the thermal conductivity of organic/inorganic materials. This paper presents results obtained using equilibrium and nonequilibrium methods (recently implemented in MULTICOMP) for calculating the thermal conductivity based on molecular dynamics simulations. We consider issues related to thermal equilibrium and present a detailed analysis of system size effects. Finally, we show that the results obtained by equilibrium and nonequilibrium methods for the considered crystalline silicon model system are in reasonable agreement with the experimental data. The performance of the new modules on different computer platforms is also discussed.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Thermal Conductivity Calculations in the MULTICOMP Package

  • 会议论文

  • 发表日期：

    2026年

查看全文
  • Alexander Sinitsa,
  • Andrey Kniznik,
  • Denis Shirabaykin,
  • Sergey Trepalin,
  • Boris Potapkin,
  • Pavel Komarov

摘要

MULTICOMP is a specialized package developed for multiscale modeling of polymer nanomaterials, including nanocomposites. One of the properties most frequently requested in R&D research that can be estimated with MULTICOMP is the thermal conductivity of organic/inorganic materials. This paper presents results obtained using equilibrium and nonequilibrium methods (recently implemented in MULTICOMP) for calculating the thermal conductivity based on molecular dynamics simulations. We consider issues related to thermal equilibrium and present a detailed analysis of system size effects. Finally, we show that the results obtained by equilibrium and nonequilibrium methods for the considered crystalline silicon model system are in reasonable agreement with the experimental data. The performance of the new modules on different computer platforms is also discussed.