CAJ | 학술논문

以β-1型木质素二聚体为研究对象,采用以密度泛函理论 B3LYP/6-31G(d,p)为基础的 Gaussian 工具包对该木质素二聚体的高温纯蒸汽气化反应过程进行了分子动力学模拟研究。结果表明,在木质素二聚体高温蒸汽气化的初反应中,R4和R5的反应焓变较小分别为243.9和323.2 kJ/ mol,Cα-Cβ键和 Cβ-C1键较易断裂。通过计算次反应路径的势垒,发现 R4-1和 R5-1反应的势垒较小分别为4.4和24.0 kJ/ mol,因此,在该气化过程中会优先选择 R4-1和 R5-1路径。该反应路径最后得到的产物有甲醇、乙醇、苯酚、对羟基甲苯和对羟基苯甲醛,与实验产物吻合。
이β-1형목질소이취체위연구대상,채용이밀도범함이론 B3LYP/6-31G(d,p)위기출적 Gaussian 공구포대해목질소이취체적고온순증기기화반응과정진행료분자동역학모의연구。결과표명,재목질소이취체고온증기기화적초반응중,R4화R5적반응함변교소분별위243.9화323.2 kJ/ mol,Cα-Cβ건화 Cβ-C1건교역단렬。통과계산차반응로경적세루,발현 R4-1화 R5-1반응적세루교소분별위4.4화24.0 kJ/ mol,인차,재해기화과정중회우선선택 R4-1화 R5-1로경。해반응로경최후득도적산물유갑순、을순、분분、대간기갑분화대간기분갑철,여실험산물문합。
The density functional theory B3LYP/ 6-31G(d,p) was used to study the reaction mechanism of β-1type lignin dimer gasification with high temperature steam based on quantum chemistry. The results show that the enthalpies of R4 and R5 in the beginning of reaction of lignin model compound with high temperature steam, are 243. 9 kJ/ mol and 323. 2 kJ/ mol, respectively. These values mean that Cα-Cβ bond and Cβ-C1 bond are easy to break. By the calculation, R4-1 and R5-1 reaction barriers are 4. 4 kJ/ mol and 24. 0 kJ/ mol, respectively. Thusit is of priority to choose the R 4-1 and R5-1 paths in the gasification process. Products via the reaction path calculation include ethanol, methanol, phenol hydroxy toluene and p-hydroxybenzaldehyde, which agree withthe experimental results.