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Models
Douglas M Franz edited this page May 4, 2020
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MCMD has built-in molecular models for easy simulations of different gases/liquids.
All of the models can be found in the source code.
They're used just like this (in your input file):
sorbate_name h2_buch
Note, you don't have to use this command. If the input file already has molecules with parameters, MCMD will just load those as the replicable molecules. They are called "prototypes" in the code.
For multi-sorbate simulation:
sorbate_name h2_bss co2_phast ch4_9site water
sorbate_fugacities 0.7 0.3 1.0 2.5
| Model | Description | Number of sites |
|---|---|---|
| Hydrogen | ||
| h2_buch | The Buch model for hydrogen. Repulsion-dispersion parameters only. | 1 |
| h2_dl | The Darkrim-Levesque model for hydrogen. Includes electrostatics. | 3 |
| h2_bss | The Belof/Stern/Space model for hydrogen. Includes electrostatics. | 5 |
| h2_bssp | The Belof/Stern/Space polarizable model for hydrogen. Includes polarization parameters. | 5 |
| Noble gases | ||
| he | An RD-only model for Helium, useful for theoretical determination of pore volume. | 1 |
| he_hogan | RD/polarizable model for He | 1 |
| ne_hogan | RD/polarizable model for Ne | 1 |
| ar_hogan | RD/polarizable model for Ar | 1 |
| kr_hogan | RD/polarizable model for Kr | 1 |
| xe_hogan | RD/polarizable model for Xe | 1 |
| Carbon Monoxide | ||
| co_3site | 3-site LJ + ES model from Straub and Karplus, 1991. | 3 |
| Nitrogen Monoxide | ||
| no_3site | 3-site LJ + ES model from Meuwly et al., 2002. | 3 |
| Carbon Dioxide | ||
| co2_phast | A carbon-dioxide model developed by Cioce et al. Includes electrostatics. | 5 |
| co2_phast* | Same but with polarization. | 5 |
| co2_trappe | The TraPPE model for CO2. No polarization. | 3 |
| co2_becker | A polarizable CO2 model built off of TraPPE, 2017. | 3 |
| co2_epm2 | A non-polarizable CO2 model by Harris and Yung, 1995. | 3 |
| Nitrogen | ||
| n2_polar | A polarizable N2 model, Cioce et al. | 5 |
| n2_nonpolar | A non-polarizable N2 model, Cioce et al. RD/ES only. | 5 |
| n2_mcquarrie | Donald McQuarrie's RD-only nitrogen model. | 1 |
| n2_trappe | The Nitrogen model from TraPPE. RD/ES only. | 3 |
| Oxygen | ||
| o2 | TraPPE model for oxygen. RD+ES. | 3 |
| Ammonia | ||
| nh3 | TraPPE model for Ammonia. RD+ES | 5 |
| Methane | ||
| ch4_trappe | The TraPPE model for methane. Single site. | 1 |
| ch4_9site | Our methane model, by Cioce et al., with ES | 9 |
| ch4_9site* | Our polarizable methane model, by Cioce et al. | 9 |
| Acetylene | ||
| c2h2 | Our acetylene model, Hogan et al. | 4 |
| c2h2* | Same, polarizable. | 4 |
| Ethylene | ||
| c2h4 | Our ethylene model, Hogan et al. | 4 |
| c2h4* | Same, polarizable. | 4 |
| c2h4_trappe | TraPPE model for ethylene (RD only) | 2 |
| Ethane | ||
| c2h6 | Our ethane model, Hogan et al. | 6 |
| c2h6* | Same, polarizable. | 6 |
| c2h6_trappe | TraPPE model for ethane (RD only) | 2 |
| Water | ||
| h2o_tip3p | The TIP3P water model. | 3 |
| h2o_tip4p | The TIP4P water model. | 3 |
| h2o_roney | Ben Roney's polarizable water model. | 3 |
| h2o_pol3 | The Pol3 polarizable water model. | 3 |
| Sulfur Dioxide | ||
| so2 | Model used by Peng et al. (DOI 10.1021/acs.jpcc.7b01925) | 3 |
| Methanol | ||
| ch3oh | Franz methanol model. | 6 |
| Ethanol | ||
| c2h5oh | Franz ethanol model. | 9 |
| Benzene | ||
| c6h6 | TraPPE 6-site benzene model. RD-only. | 6 |
| c6h6_9site | TraPPE 9-site benzene model. RD and electrostatics. | 9 |
| Cyclohexane | ||
| c6h12 | TraPPE 6-site cyclohexane model. RD-only. Warning: uses CCCBDB CSD/cc-pvDZ geometry (not TraPPE bond-angles). | 6 |
| Octane | ||
| octane | TraPPE 8-site C818 model. | 8 |