Molecular simulation of thermal direct coal liquefaction
| Autor: | William D. Provine, Michael T. Klein |
|---|---|
| Rok vydání: | 1994 |
| Předmět: |
Reaction mechanism
Computer simulation Chemistry business.industry Applied Mathematics General Chemical Engineering Monte Carlo method Mineralogy Liquefaction chemistry.chemical_element General Chemistry Coal liquefaction Industrial and Manufacturing Engineering Chemical engineering Coal business Pyrolysis Carbon |
| Zdroj: | Chemical Engineering Science. 49:4223-4248 |
| ISSN: | 0009-2509 |
| DOI: | 10.1016/s0009-2509(05)80017-x |
| Popis: | A mechanistic simulation of direct coal liquefaction was developed which utilizes the technique of Monte Carlo simulation for both: (1) the creation of a molecular coal structure and (2) modelling of its subsequent pyrolysis under liquefaction conditions. Molecular information gained from laboratory experiments was used to assess the model and to help educe the predominant reaction paths and mechanisms of liquefaction. This suggested that the initial stages of liquefaction are controlled by initiation-hydrogen transfer-termination chemistry. Ether linkages were shown to produce liquid products while thioether linkages were shown to produce gas products. In addition, retrograde reactions were shown to become progressively more important as the conversion reached 30%, approximately two minutes into the liquefaction at 400°C. |
| Databáze: | OpenAIRE |
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