Pressure-viscosity relation of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) predicted using all-atom TEAM force field
-
Add time:07/18/2019 Source:sciencedirect.com
The pressure-dependent viscosity of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) is predicted using all-atom TEAM force field and the non-equilibrium periodic perturbation (PP) method. The viscosities predicted using the PP method do not show Newtonian plateau in the precision range of prediction for high-viscosity fluids. Using four alkane molecules as test cases, we found that our previously published force field, developed for ambient pressure conditions, is inaccurate for predicting viscosities under elevated pressures. Two approaches were attempted to enhance the pressure transferability of the force field: one involves moving the non-bond interaction site of hydrogen closer to that of attached carbon, which smooths the van der Waals (vdW) surface of molecule, and the other involves replacing the LJ-12-6 function by LJ-9-6, making the repulsion softer. Both approaches enhanced the pressure transferability; however, the former works well below 500 MPa, while the latter is valid under pressures up to 1 GPa.
We also recommend Trading Suppliers and Manufacturers of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4). Pls Click Website Link as below: cas 16747-25-4 suppliers
Prev:Determination of pressure-viscosity relation of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) by all-atom molecular dynamics simulations
Next:Predicting the pressure dependence of the viscosity of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) using the SAFT coarse-grained force field) - 【Back】【Close 】【Print】【Add to favorite 】
- Related Information
- The pressure dependence of viscosity for 2,2,4 trimethylhexane to 1 GPa along the 20 °C isotherm07/20/2019
- Mie 16–6 force field predicts viscosity with faster-than-exponential pressure dependence for 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4)07/21/2019
- Predicting the pressure dependence of the viscosity of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) using the SAFT coarse-grained force field07/19/2019
- Determination of pressure-viscosity relation of 2,2,4-TRIMETHYLHEXANE (cas 16747-25-4) by all-atom molecular dynamics simulations07/17/2019