Glycerol is an important raw material in the chemical industry,and dehydroxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol.Here we studied glycerol dehydroxylation with ab initio molecular dynami...Glycerol is an important raw material in the chemical industry,and dehydroxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol.Here we studied glycerol dehydroxylation with ab initio molecular dynamics simulations on Pt(111)and Pt(211)surfaces at 453 K.The free energies obtained on Pt show that dehydroxylation is more likely to occur at the terminal carbon than the central carbon,and 1,2-propanediol would be produced preferentially,which is consistent with the selectivity observed experimentally.We found a linear relationship between the free energy barrier and the difference of average distances between O atoms at the initial state and transition state.Although a high correlation between the stability of gaseous glycerol and the number of formed hydrogen bonds is determined from density functional theory calculations,the hydrogen bonds formed within surface structures play a negligible role in determining the free energy barriers of dehydroxylation.展开更多
基金This work was supported by Shanghai Rising-Star Program(20QA1406800)ShanghaiTech University。
文摘Glycerol is an important raw material in the chemical industry,and dehydroxylation of glycerol would produce 1,2-propanediol and 1,3-propanediol.Here we studied glycerol dehydroxylation with ab initio molecular dynamics simulations on Pt(111)and Pt(211)surfaces at 453 K.The free energies obtained on Pt show that dehydroxylation is more likely to occur at the terminal carbon than the central carbon,and 1,2-propanediol would be produced preferentially,which is consistent with the selectivity observed experimentally.We found a linear relationship between the free energy barrier and the difference of average distances between O atoms at the initial state and transition state.Although a high correlation between the stability of gaseous glycerol and the number of formed hydrogen bonds is determined from density functional theory calculations,the hydrogen bonds formed within surface structures play a negligible role in determining the free energy barriers of dehydroxylation.
文摘食管癌是最具侵袭性的上消化道恶性肿瘤之一。食管癌的发病原因不明,病情复杂,预后不良,严重威胁着我国居民的健康和生命,因此探索食管癌早期诊疗的新方法显得尤为重要。近些年来,有很多研究表明,特殊AT富集序列结合蛋白1(special AT-rich sequence-binding protein 1,SATB1)作为一种转录调节基因,与食管癌发生发展的多个阶段以及临床诊断和治疗密切相关。SATB1在食管癌中的异常表达可能是导致食管癌预后不良的因素,故其有望成为新的相关治疗靶点。因此,本文欲从食管癌的发生、发展、转归、诊疗等角度,介绍SATB1与食管癌关系的最新研究成果,为食管癌的相关研究及临床靶向、免疫治疗提供新思路。
