Detailed plan for the COMET WP3 initial research activity - list of research projects and goals, participants and timing

Detailed plan for the COMET Work Package (WP) 3

分子科学に関連したユーザ会の報告

EDTAキレート化合物の理論的研究[安島,三次] 種々のパーフルオロカーボン陽イオンの構造と反応性 [古屋] エネルギー変換と分子認識に関する計算超分子化学の展開[杉本] Elongation method for large systems[Gu,Makowski,Korchowiec,青木] ポリフェノールデンドリマーの化学発光特性及び計算化学による分子構造解析[中園,阿川,南部,財津] 非経験的分子軌道法に基づくN-ドメイン特異的ACE阻害ペプチドの理論的予測とその評価[浦崎,益田] 非経験的分子軌道法による活性アルキル基の反応性の検討Ⅸ溶媒効果を考慮したAljyl NitriteによるIsovalerophenoneのニトロソ化反応機構[池田

A Theoretical Study on Levoglucosan Pyrolysis Reactions Yielding Aldehydes and a Ketone in Biomass

Cellulose composes most of domestic, industrial, and agricultural wastes, forest products and indigenous plant materials valued as biomass resources. The immensity of these materials should be a driving force to efficiently exhaust them as energy sources and, in effect, offset environmental impact of wastes. This study focuses on the pyrolysis reactions of cellulose as a main component in biomass through thermal degradation of levoglucosan . an intermediate crucial to the formation of char and other products. Theoretical calculations involving DFT and MP2 methods were employed to investigate molecular and activation energies as well as verify proposed reaction mechanisms in cellulose pyrolysis. The differences between the calculated proposed structures are illustrated

A Theoretical Study on Levoglucosan Pyrolysis Reactions Yielding Aldehydes and a Ketone in Biomass

Cellulose composes most of domestic, industrial, and agricultural wastes, forest products and indigenous plant materials valued as biomass resources. The immensity of these materials should be a driving force to efficiently exhaust them as energy sources and, in effect, offset environmental impact of wastes. This study focuses on the pyrolysis reactions of cellulose as a main component in biomass through thermal degradation of levoglucosan . an intermediate crucial to the formation of char and other products. Theoretical calculations involving DFT and MP2 methods were employed to investigate molecular and activation energies as well as verify proposed reaction mechanisms in cellulose pyrolysis. The differences between the calculated proposed structures are illustrated

Ab Initio Calculations for the Reaction Paths of Levoglucosan: An Intermediate of Cellulose Pyrolysis

Industrial wood wastes and domestic wastes are composed mostly of cellulose, which is the main constituent in plant materials. Reuse of these products as a biomass energy source is one way of solving the energy problems we are facing today. Studies on the pyrolysis of cellulose reveal that with more than 90 products and by-products, levoglucosan (1,6-anhydro-b-D-glucopyranose) as one of the main products is broken down to produce most of these smaller products. Ab initio calculations were carried out to elucidate the mechanisms of levoglucosan decomposition— an important parameter for char formation that is eyed to be a possible alternative energy source

Ab Initio Calculations for the Reaction Paths of Levoglucosan: An Intermediate of Cellulose Pyrolysis

Industrial wood wastes and domestic wastes are composed mostly of cellulose, which is the main constituent in plant materials. Reuse of these products as a biomass energy source is one way of solving the energy problems we are facing today. Studies on the pyrolysis of cellulose reveal that with more than 90 products and by-products, levoglucosan (1,6-anhydro-b-D-glucopyranose) as one of the main products is broken down to produce most of these smaller products. Ab initio calculations were carried out to elucidate the mechanisms of levoglucosan decomposition— an important parameter for char formation that is eyed to be a possible alternative energy source

Ab Initio Calculations for the Reaction Paths of Levoglucosan: An Intermediate of Cellulose Pyrolysis

Industrial wood wastes and domestic wastes are composed mostly of cellulose, which is the main constituent in plant materials. Reuse of these products as a biomass energy source is one way of solving the energy problems we are facing today. Studies on the pyrolysis of cellulose reveal that with more than 90 products and by-products, levoglucosan (1,6-anhydro-b-D-glucopyranose) as one of the main products is broken down to produce most of these smaller products. Ab initio calculations were carried out to elucidate the mechanisms of levoglucosan decomposition— an important parameter for char formation that is eyed to be a possible alternative energy source