发明名称 |
EXTENSION OF COSMO-SAC SOLVATION MODEL FOR ELECTROLYTES |
摘要 |
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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申请公布号 |
US2012095736(A1) |
申请公布日期 |
2012.04.19 |
申请号 |
US201113271455 |
申请日期 |
2011.10.12 |
申请人 |
WANG SHU;SONG YUHUA;CHEN CHAU-CHYUN;ASPEN TECHNOLOGY, INC. |
发明人 |
WANG SHU;SONG YUHUA;CHEN CHAU-CHYUN |
分类号 |
G06G7/58;G06F17/10 |
主分类号 |
G06G7/58 |
代理机构 |
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