Coarse-grained (CG) force fields optimized for a thermodynamic state typically lack transferability to different thermodynamic conditions. This work aims to improve the SPICA (formerly SDK) force field's transferability at higher temperatures and pressures via a relatively simple scaling of the CG parameters while remaining consistent with SPICA at ambient conditions. The temperature- and pressure-dependent model, termed tSPICA, agrees better with experimental data over a wider range of temperature and pressure than the standard SPICA model for molecular assembly thermodynamic properties. tSPICA shows an improvement in response to increasing temperature for the test case of a C12E6 aqueous solution showing behavior nearer to that experimentally determined.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Computer Science Applications
- Library and Information Sciences