采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述...采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。展开更多
The conversion of biomass into hydrogen-rich gas provides a competitive means for producing clean energy and chemicals from renewable resources.Based on the principle of Gibbs free energy minimization, a new method wa...The conversion of biomass into hydrogen-rich gas provides a competitive means for producing clean energy and chemicals from renewable resources.Based on the principle of Gibbs free energy minimization, a new method was presented with better effectiveness and simplicity to be used for the prediction of chemical equilibrium composition of hydrogen production by biomass gasification in supercritical water(SCW).Applying this method to analyzing the process of glucose gasification in SCW, it was found that the product gas consisted primarily of hydrogen and carbon dioxide as well as a small amount of methane and carbon monoxide.The gas yield was strongly affected by reaction temperature and feedstock concentration and less affected by reaction pressure in the following range:temperature 623—1073 K,pressure 22.5—35 MPa,and concentration 0.1—0.8 mol·L -1 .The hydrogen production in product gas increased with the increase of temperature and decreased with the increase of concentration.展开更多
文摘采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。
文摘The conversion of biomass into hydrogen-rich gas provides a competitive means for producing clean energy and chemicals from renewable resources.Based on the principle of Gibbs free energy minimization, a new method was presented with better effectiveness and simplicity to be used for the prediction of chemical equilibrium composition of hydrogen production by biomass gasification in supercritical water(SCW).Applying this method to analyzing the process of glucose gasification in SCW, it was found that the product gas consisted primarily of hydrogen and carbon dioxide as well as a small amount of methane and carbon monoxide.The gas yield was strongly affected by reaction temperature and feedstock concentration and less affected by reaction pressure in the following range:temperature 623—1073 K,pressure 22.5—35 MPa,and concentration 0.1—0.8 mol·L -1 .The hydrogen production in product gas increased with the increase of temperature and decreased with the increase of concentration.
