VLE definition
Examples of VLE in a sentence
The obtained VLE diagrams by PAC-MAC are compared with experimental data and with VLE’s obtained by COSMO-SAC.
It is shown that, even with the relatively simple classical OPLS-AA force field and only three additional distance scaling parameters, the PAC-MAC method can produce VLE diagrams fast, within 15 minutes on a single computational core, and with an accuracy comparable to COSMO-SAC.
By using molecular specific s-parameters, obtained by short MD simulations on pure liquids, the PAC-MAC method also obtains VLE diagrams with high accuracy for water containing systems.