The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry,including eight reaction paths and a common tautomeric intermediate 1-indene imine.It i...The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry,including eight reaction paths and a common tautomeric intermediate 1-indene imine.It is concluded that the conformational tautomerism of the intermediate decides the pyrolysis products(C6H6,HC≡C—C≡N,C6H5C≡N and HC≡CH)to be the same,and also decides the total disappearance rates of the reactants to be the same,for both original reactants quinoline and isoquinoline during the pyrolysis reaction.The results indicate that the intramolecular hydrogen migration is an important reaction step,which often appears in the paths of the pyrolysis mechanism.The activation energies of the rate determining steps are obtained.The calculated results are in good agreement with the experimental results.展开更多
The developing world still largely depends on biomass, such as wood, animal dung and agricultural waste for domestic fuel sources that are typically burned in traditional stoves. Ethiopia has different biomass resourc...The developing world still largely depends on biomass, such as wood, animal dung and agricultural waste for domestic fuel sources that are typically burned in traditional stoves. Ethiopia has different biomass resource for biochar production, through pyrolysis cook stove co-producing biochar. Coffee husks are the major solid residues from the handling and processing of coffee in the study area. This study was to evaluate the biochar co-producing pyrolysis cook stove with respect to heat transfer through the bed and biochar yield. From allothermal type of pyrolysis cook stove, the stove design was selected for both the computational fluid dynamic （CFD） simulation and experimental measurements. ANSYS 14.5 was used for CFD simulation of the wood combustion. The production of biochar from coffee husk, corncob and sawdust at different heating times, bed and stove surface temperature were undertaken. Bulk density, pH and surface area of the biochar were measured. While good agreement between simulation and experimental result was obtained in the conduction phase during pyrolysis, deviation between the two on account of the effect of volatile gas in changing the temperature trend within the biomass bed was noticed. Within the biomass type, the maximum mean biochar yield （38.91%） was seen from coffee husk. In the case of different stove designs, the minimum mean biochar yield （27.11%） was found from normal Anila stove. The pH of biochar is found to be significantly affected by the type of biomass （9.83 mean for corncob and coffee husk, 6.43 mean for sawdust）, heating time （9.19 mean for 90 min and 8.01 mean for 30 min） and stove type （9.52 mean for normal Anila and 8.01 mean for flangeless Anila continuous feeding type）. In fact, the type of biomass is observed to significantly affect the bulk density and surface area ofbiochar.展开更多
基金Supported by the National Basic Research Program of China （2005CB221203）, the National Natural Science Foundation of China （20576087, 20776093） and the Foundation of Shanxi Province （2006011022, 2009021015）.
文摘The pyrolysis mechanisms of quinoline and isoquinoline were investigated using the density functional theory of quantum chemistry,including eight reaction paths and a common tautomeric intermediate 1-indene imine.It is concluded that the conformational tautomerism of the intermediate decides the pyrolysis products(C6H6,HC≡C—C≡N,C6H5C≡N and HC≡CH)to be the same,and also decides the total disappearance rates of the reactants to be the same,for both original reactants quinoline and isoquinoline during the pyrolysis reaction.The results indicate that the intramolecular hydrogen migration is an important reaction step,which often appears in the paths of the pyrolysis mechanism.The activation energies of the rate determining steps are obtained.The calculated results are in good agreement with the experimental results.
文摘The developing world still largely depends on biomass, such as wood, animal dung and agricultural waste for domestic fuel sources that are typically burned in traditional stoves. Ethiopia has different biomass resource for biochar production, through pyrolysis cook stove co-producing biochar. Coffee husks are the major solid residues from the handling and processing of coffee in the study area. This study was to evaluate the biochar co-producing pyrolysis cook stove with respect to heat transfer through the bed and biochar yield. From allothermal type of pyrolysis cook stove, the stove design was selected for both the computational fluid dynamic （CFD） simulation and experimental measurements. ANSYS 14.5 was used for CFD simulation of the wood combustion. The production of biochar from coffee husk, corncob and sawdust at different heating times, bed and stove surface temperature were undertaken. Bulk density, pH and surface area of the biochar were measured. While good agreement between simulation and experimental result was obtained in the conduction phase during pyrolysis, deviation between the two on account of the effect of volatile gas in changing the temperature trend within the biomass bed was noticed. Within the biomass type, the maximum mean biochar yield （38.91%） was seen from coffee husk. In the case of different stove designs, the minimum mean biochar yield （27.11%） was found from normal Anila stove. The pH of biochar is found to be significantly affected by the type of biomass （9.83 mean for corncob and coffee husk, 6.43 mean for sawdust）, heating time （9.19 mean for 90 min and 8.01 mean for 30 min） and stove type （9.52 mean for normal Anila and 8.01 mean for flangeless Anila continuous feeding type）. In fact, the type of biomass is observed to significantly affect the bulk density and surface area ofbiochar.
