| 학회 |
한국화학공학회 |
| 학술대회 |
2009년 봄 (04/23 ~ 04/24, 광주 김대중컨벤션센터) |
| 권호 |
15권 1호, p.705 |
| 발표분야 |
열역학 |
| 제목 |
Thermodynamic approachfor theelectrochemical propertiesof perfluorinated sulfonic membrane : Applicability of simulation technique |
| 초록 |
We introduce the molecular thermodynamic approach that combines with atomistic simulation technique. In general, many parameters of binary systems are determined by fittingthermodynamic and electrochemicalmodel with experimental data. In this study, we obtained all parameters using molecular simulation. To take the specific interaction into account, we assume that it only occurs between a solvent molecule and a specific group. We constructed the amorphous cell and performed the dynamics module to achieve the diffusion coefficient and binary interaction parameters in consequence of molecular simulation. Our theoretical approachis worthy ofnotes thatshows the combining ofthermodynamic model and computational simulation becomes a realistic possibility to express the real system. |
| 저자 |
김영균, 배영찬
|
| 소속 |
한양대 |
| 키워드 |
thermodynamics; simulation; fuel cells; diffusion coefficient
|
| E-Mail |
|
| VOD |
VOD 보기 |
| 원문파일 |
초록 보기 |
