teqp::activity::activity_models::COSMOSAC Namespace Reference

Classes
struct	CombinatorialConstants
class	COSMO3
struct	COSMO3Constants
struct	FluidSigmaProfiles
class	SigmaProfile

Enumerations
enum class	profile_type { NHB_PROFILE , OH_PROFILE , OT_PROFILE }

Detailed Description

This header is derived from the code in https://github.com/usnistgov/COSMOSAC, and the methodology is described in the paper:

Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, and Andreas Jäger Journal of Chemical Theory and Computation 2020 16 (4), 2635-2646 DOI: 10.1021/acs.jctc.9b01016

Enumeration Type Documentation

profile_type

enum class teqp::activity::activity_models::COSMOSAC::profile_type

strong

Enumerator
NHB_PROFILE
OH_PROFILE
OT_PROFILE

Definition at line 69 of file COSMOSAC.hpp.