Invention Grant
- Patent Title: Extension of COSMO-SAC solvation model for electrolytes
- Patent Title (中): 扩展电解质的COSMO-SAC溶剂化模型
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Application No.: US13271455Application Date: 2011-10-12
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Publication No.: US08660831B2Publication Date: 2014-02-25
- Inventor: Shu Wang , Yuhua Song , Chau-Chyun Chen
- Applicant: Shu Wang , Yuhua Song , Chau-Chyun Chen
- Applicant Address: US MA Burlington
- Assignee: Aspen Technology, Inc.
- Current Assignee: Aspen Technology, Inc.
- Current Assignee Address: US MA Burlington
- Agency: Hamilton, Brook, Smith & Reynolds, P.C.
- Main IPC: G06G7/58
- IPC: G06G7/58

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.
Public/Granted literature
- US20120095736A1 EXTENSION OF COSMO-SAC SOLVATION MODEL FOR ELECTROLYTES Public/Granted day:2012-04-19
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