| 학회 | 한국화학공학회 |
| 학술대회 | 2010년 봄 (04/22 ~ 04/23, 대구 EXCO) |
| 권호 | 16권 1호, p.138 |
| 발표분야 | 공정시스템 |
| 제목 | Multiscale simulation starting at the molecular level for CO2/CH4 separation |
| 초록 | The separation of CO2/CH4 is industrially important especially for natural gas processing. In natural gas separation, a CH4-rich residue stream containing less than 2-3% CO2 is obtained. Carbon molecular sieve (CMS) membranes show excellent separation performance and stability at high temperature and pressure for CO2/CH4 separation. Transport of a confined fluid in CMS is characterized by the coupling of adsorption and diffusion. Quantitative prediction of hindered diffusion is important in guiding experiments and improving engineering designs. Molecular modeling starting at the atomic scale is an efficient tool for quantitatively and qualitatively understanding structure-property relations, and elucidating the mechanisms of microscopic phenomena. In this study, the permeability of CO2 and CH4 in a carbon slit pore is predicted within nominal operating temperature and pressure ranges, using grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics (EMD) simulations. |
| 저자 | 임영일, 김성희 |
| 소속 | 한경대 |
| 키워드 | carbon dioxide (CO2); methane (CH4); permeability; carbon slit pore; grand canonical Monte Carlo (GCMC); equilibrium molecular dynamics (EMD) |
| VOD | VOD 보기 |
| 원문파일 | 초록 보기 |
