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US08660831B2 Extension of COSMO-SAC solvation model for electrolytes 有权
扩展电解质的COSMO-SAC溶剂化模型

Extension of COSMO-SAC solvation model for electrolytes
Abstract:
An extension of COSMO-SAC to electrolytes (eCOSMO-SAC) combines the COSMO-SAC term for short range molecule-molecule, molecule-ion and ion-ion interactions with the extended symmetric Pitzer-Debye-Hückel term for long range ion-ion interactions. The extension recognizes that like-ion repulsion and local electroneutrality govern the surface segment contacts, and introduces a dual sigma profile concept for electrolyte systems. The eCOSMO-SAC formulation predicts activity coefficients of several representative electrolyte systems.
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