Final results
| 1,1,1,2-tetrafluoroethane | |
|---|---|
| CAS | 811-97-2 |
| formula | C2H2F4 |
| Molar mass (g/mol) | 102.03 |
| Liquid density at T = 0.7 Tc (mol/m^3) | 13045.20 |
The parameters available are shown below. In this case the correlation gives sensible results for several segment numbers. Choosing the best one is a tradeoff. There should be roughly three atoms per segment, not counting hydrogen. The topology (e.g. the length to breadth aspect ratio) of the coarse-grained model should match the topology of the original molecule.
Clicking "raaSAFT script" gives you a Python implementation for simulating this with raaSAFT, our SAFT-γ Mie framework for running MD simulations with HOOMD-blue (well-supported) or GROMACS (new feature). See the raaSAFT webpage for how to install and use raaSAFT.
来源于：http://www.bottledsaft.org/result
If you use these results in a publication, please remember to cite us. See the theory section on the front page for a brief review. A minimal citation would be
Force field parameters were obtained using the correlation in [1], as implemented in the Bottled SAFT application [2].
[1] Andrés Mejía, Carmelo Herdes and Erich A. Müller, "Force Fields for Coarse-Grained Molecular Simulations From a Corresponding States Correlation." Ind. Eng. Chem. Res. 53.10 (2014).
[2] Åsmund Ervik, Andrés Mejía, and Erich A. Müller, "Bottled SAFT: a web app
providing SAFT-γ Mie force field parameters for thousands of molecular
fluids". J. Chem. Inf. Model. 56 (9) (2016)