Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane

2026/03/31 by Gözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
Earth and Planetary Sciences · Engineering · Mathematics · #Gas Dynamics and Kinetic Theory #High-pressure geophysics and materials #Phase Equilibria and Thermodynamics #physics.comp-ph

paper · pdf · doi:10.1021/acs.jctc.6c00506

openalex publication_date 2026/07/26 · openalex created_date 2026/07/28 · openalex updated_date 2026/07/31

Abstract

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.

Citations

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