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A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn)
Aditya Kulkarni1, Edder J García1, Angelo Damone1
1Laboratory of Engineering Thermodynamics (LTD), Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 44, 67663 Kaiserslautern, Germany.
Journal of Chemical Theory and Computation
|April 2, 2020
Summary
A new force field for poly(oxymethylene) dimethyl ethers (OMEn) was developed. This model accurately predicts properties of OMEn, useful as synthetic fuels and solvents.
Area of Science:
- Computational Chemistry
- Materials Science
Background:
- Poly(oxymethylene) dimethyl ethers (OMEn) are promising oxygenates for synthetic fuels and solvents.
- Accurate molecular modeling is crucial for understanding and optimizing their properties.
Purpose of the Study:
- To develop a united atom force field for the OMEn homologous series.
- To validate the force field against experimental data for liquid densities, vapor pressures, and CO2 solubility.
Main Methods:
- Quantum mechanical calculations for molecular geometry, internal degrees of freedom, and electrostatic properties.
- Fitting Lennard-Jones parameters to experimental liquid densities and vapor pressures for OMEn (n=1-4).
- Molecular simulations to determine critical properties, shear viscosity, and CO2 solubility in OMEn.
Main Results:
- A validated united atom force field for OMEn (n=1-4) was established.
- The model accurately predicts critical properties, shear viscosity, and CO2 solubility.
- Simulation results show good agreement with existing experimental data.
Conclusions:
- The developed force field provides a reliable tool for simulating OMEn properties.
- This work facilitates further research and application of OMEn as sustainable fuels and solvents.
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