Add time:07/17/2019         Source:sciencedirect.com

The Newtonian viscosity of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) at 293 K is determined at pressures from 0.1 MPa to 1000 MPa. Non-equilibrium molecular dynamics simulations are performed using AIREBO-M, an all-atom potential for hydrocarbons especially parameterized for high pressures. The steady-state shear stress and viscosity are determined from simple shear simulations at rates between 107 and 5⋅109s−1. At low pressures, simulation rates are low enough to reach the Newtonian regime. At high pressures, results are extrapolated to the Newtonian limit by fitting rate-dependent viscosities to Eyring theory. The variation of viscosity with pressure has an inflection point that is common for small molecules. Deviations from experiment are less than 40%.

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