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Accession number;02A0620402
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| Title;Application of Computational Science to Electrolyte Materials. |
| Author;
UE M
(Mitsubishi Chemical Corp., Ibaraki, Jpn)
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Journal Title;Fusso Kagaku Toronkai Koen Yoshishu
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Journal Code:F0135B
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ISSN:
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VOL.25th;NO.;PAGE.10-11(2001)
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| Figure&Table&Reference; |
| Pub. Country;Japan |
| Language;English |
| Abstract;The ion size is an important parameter to interpret the electrochemical properties of the electrolyte materials. The van der Waals volumes were calculated based on a simple overlapped spherical model using the optimized structures by ab initio molecular orbital calculation. The anodic stability of the electrolyte materials is also an important factor to determine the maximum operating voltage of the electrochemical devices. The ionization energies of various anions were calculated by ab initio density functional theory. (author abst.) |
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