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Can I read Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates on EtoBox?
Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates by Alina Emelianova; Gennady Y. Gor is a Chemistry article available to read on EtoBox.
What is Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates about?
The wide range of applications of the isocyanates across multiple industries sparks the interest in the study of their phase behavior. A molecular simulation is a powerful tool that can go beyond experimental investigations relying on a molecular structure of a chemical. The success of a molecular simulation relies on a description of the system, namely, force field, and its parameterization on reproducing properties of interest. In this work, we propose a united-atom force field based on the transferable potentials for phase equilibria (TraPPE) to model the vapor-liquid phase behavior of isocyanates. With Monte Carlo and molecular dynamics simulation methods and the introduced force field, we modeled vapor-liquid equilibrium for a family of linear mono-isocyanates, from methyl isocyanate to hexyl isocyanate, and hexamethylene diisocyanate. Additionally, we performed similar calculations for methyl, ethyl, and butyl isocyanates based on the all-atom GAFF-IC force field available in the literature for modeling isocyanate viscosities. We showed that the developed TraPPE-based force field generally overperformed the GAFF-IC force field and overall showed excellent performance in model
Who reads Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Alina Emelianova; Gennady Y. Gor
- Publisher
- American Chemical Society (ACS)
- Published
- 2021
- Language
- EN
- Field
- Chemistry (Physical Sciences)