1. Shear viscosity prediction of alcohols, hydrocarbons, halogenated, carbonyl, nitrogen-containing, and sulfur compounds using the variable force fields
- Author
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Jing Ma, Qiang Zhu, Limu Hu, Théophile Gaudin, Yuming Gu, and Mengting Fan
- Subjects
Work (thermodynamics) ,Materials science ,010304 chemical physics ,Force field (physics) ,Intermolecular force ,General Physics and Astronomy ,Thermodynamics ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,Physical property ,Physics::Fluid Dynamics ,symbols.namesake ,Viscosity ,0103 physical sciences ,symbols ,Molecule ,Density functional theory ,Physical and Theoretical Chemistry ,van der Waals force - Abstract
Viscosity of organic liquids is an important physical property in applications of printing, pharmaceuticals, oil extracting, engineering, and chemical processes. Experimental measurement is a direct but time-consuming process. Accurately predicting the viscosity with a broad range of chemical diversity is still a great challenge. In this work, a protocol named Variable Force Field (VaFF) was implemented to efficiently vary the force field parameters, especially λvdW, for the van der Waals term for the shear viscosity prediction of 75 organic liquid molecules with viscosity ranging from -9 to 0 in their nature logarithm and containing diverse chemical functional groups, such as alcoholic hydroxyl, carbonyl, and halogenated groups. Feature learning was applied for the viscosity prediction, and the selected features indicated that the hydrogen bonding interactions and the number of atoms and rings play important roles in the property of viscosity. The shear viscosity prediction of alcohols is very difficult owing to the existence of relative strong intermolecular hydrogen bonding interaction as reflected by density functional theory binding energies. From radial and spatial distribution functions of methanol, we found that the van der Waals related parameters λvdW are more crucial to the viscosity prediction than the rotation related parameters, λtor. With the variable λvdW-based all-atom optimized potentials for liquid simulations force field, a great improvement was observed in the viscosity prediction for alcohols. The simplicity and uniformity of VaFF make it an efficient tool for the prediction of viscosity and other related properties in the rational design of materials with the specific properties.
- Published
- 2021
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