From the vapor-liquid equilibrium to the supercritical condition. Molecular dynamics modeling of 1,3-butadiene

Rózsa, Zsófia Borbála; Minofar, Babak; Rooney, David; Viskolcz, Béla; Szőri, Milán

doi:10.1016/j.molliq.2020.113702

Cited by 4 publications

(1 citation statement)

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“…Molecular dynamics simulation is a method of ab initio calculations that requires few parameters and does not rely on the bias caused by experimentally fitted parameters. Therefore, it is used to predict the dynamics and thermodynamic properties of the mixture, 8 vapor‐liquid equilibrium, 9 etc. Chaban 10 investigated the vapor‐liquid equilibrium process of ionic liquid‐acetone mixtures by molecular dynamics (MD) simulations and performed a detailed analysis of the thermodynamic and kinetic properties.…”

Section: Introductionmentioning

confidence: 99%

Research progress on the formation mechanism of azeotrope and its separation process in microwave field

Zeng

Jia

et al. 2021

J of Chemical Tech & Biotech

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In the process of petrochemical, coal chemical, and pharmaceutical industries, a large amount of azeotrope is usually produced. The traditional method of separating azeotrope consumes a lot of energy. Therefore, it is of great significance to develop a low energy consumption and high efficiency method of separating azeotrope to achieve economic benefits and reduce energy consumption. The use of microwave fields for enhanced distillation processes to separate azeotrope is currently of great interest. In this paper, the mechanism of azeotropic formation is reviewed from three aspects: experimental studies, quantum chemical calculations and molecular simulations, and the influence of cluster structure on azeotropic formation is analyzed. Then the paper discusses the experimental study of microwave‐enhanced distillation process to separate azeotrope and the molecular simulation process, and the mechanism of microwave‐assisted azeotropic separation and the feasibility of industrialization are analyzed. © 2021 Society of Chemical Industry (SCI).

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Section: Introductionmentioning

confidence: 99%