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High-pressure Sapphire Cell for Phase Equilibria Measurements of CO2/Organic/Water Systems
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二氧化碳的分子相图通过对TRAPPE模型的分子模拟

D González-Salgado1, M M Piñeiro2, C Vega3

  • 1Departamento de Física Aplicada, Instituto de Física y Ciencias del Espacio, Universidad de Vigo, As Lagoas s/n 32004 Ourense, Spain.

The Journal of chemical physics
|August 14, 2025
PubMed
概括

本研究评估了TraPPE分子力场,用于模拟二氧化碳 (CO2) 相位图. 虽然对某些过渡是准确的,但对于固相稳定性和密度预测需要改进.

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