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. |
申请公布号 |
EP2625638(A1) |
申请公布日期 |
2013.08.14 |
申请号 |
EP20110773157 |
申请日期 |
2011.10.12 |
申请人 |
ASPEN TECHNOLOGY, INC. |
发明人 |
WANG, SHU;SONG, YUHUA;CHEN, CHAU-CHYUN |
分类号 |
G06F19/00 |
主分类号 |
G06F19/00 |
代理机构 |
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代理人 |
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地址 |
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