Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane
postprocessing choices, rather than the limitations of the force fields used. Unlike previous studies, our viscosity estimates agree well with experimental results (relative error <4%) up to the highest pressure of 1 GPa, highlighting the improved reliability and accuracy of STACIE's systematic approach to viscosity predictions.
Authors
- Gözdenur Toraman (ORCID: https://orcid.org/0000-0001-6785-333X)
- Dieter Fauconnier (ORCID: https://orcid.org/0000-0002-0257-4687)
- Toon Verstraelen (ORCID: https://orcid.org/0000-0001-9288-5608)
Institutions
- Ghent University (BE)
- VIB-UGent Center for Medical Biotechnology (BE)
- Core Laboratories (United States) (US)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-07-26
- DOI
- https://doi.org/10.1021/acs.jctc.6c00506
- Primary Topic
- Phase Equilibria and Thermodynamics
- Type
- article
- Field-Weighted Citation Impact
- 0.00