论文标题

二氧化碳(CO $ _2 $)的介电和热力学研究 - 甲醇(ch $ _3 $ OH)混合物

Dielectric and thermodynamic study of Carbon dioxide (CO$_2$) - methanol (CH$_3$OH) mixture

论文作者

Fuentes-Azcatl, Raúl, Dominguez, Hector

论文摘要

在本文中,计算并分析了二氧化碳 - 甲醇混合物的介电行为,并评估该分子的电性能的正确再现如何影响这两种物质的混合物。进行了两种二氧化碳模型和三种甲醇模型的比较,其中CO2/$ $ε$模型复制并改善了介电常数,对于甲醇,Trappe 2015和MeOH-4P模型可改善介电常数$ε$,表面张力γ,液体密度\ r {puliely puliques and puliques and puliques and puliques and puliques and puliques and puliques and puliques and puliques and puliques and puliques。

In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two substances. A comparison of two carbon dioxide models and three methanol models is made, where the CO2/$ε$ model reproduces and improves the dielectric constant and for the methanol the TraPPE 2015 and MeOH-4P models improve the dielectric constant $ε$, the surface tension γ , and the liquid density \r{ho} of the pure liquid at T=298.15 K and p=1 bar.

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