Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing exp...Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.展开更多
Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that...Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.展开更多
作为强致癌物的苯对身体健康和环境保护有极大的威胁,利用协同效应的特异性吸附可以去除苯污染。金属有机框架(Metal-organic Framework,MOFs)是一种新型多孔材料,在吸附苯方面的应用有着广阔的前景。文章以苯分子为客体,选取由四氰合...作为强致癌物的苯对身体健康和环境保护有极大的威胁,利用协同效应的特异性吸附可以去除苯污染。金属有机框架(Metal-organic Framework,MOFs)是一种新型多孔材料,在吸附苯方面的应用有着广阔的前景。文章以苯分子为客体,选取由四氰合铂离子、1,4-双(4-吡啶)丁炔和FeⅡ金属中心构成的MOFs孔结构,优化设计了对苯分子产生特异性吸附的框架结构,并利用量子化学计算原始结构、甲醛基团修饰、乙醛基团修饰和羧酸基团修饰的4种吸附模型,通过约化密度梯度(Reduced Density Gradient,RDG)波函数进行分析。结果表明:各模型对苯分子均有显著的吸附作用;乙醛基团修饰、羧酸基团修饰吸附模型对苯分子的吸附作用具有特异性,同时电子密度差分析佐证了RDG的分析结果;甲醛基团修饰吸附模型的吸附最强,可以有效地减少苯污染。展开更多
运用密度泛函理论对5种硝基苯胺炸药结构进行了几何优化和频率计算。结果表明,所有化合物均无虚频,是势能面上的局部极小值,为稳定结构。计算了描述其芳香性的HOMA(harmonic oscillator model of aromaticity)和NICS(Nucleus-independen...运用密度泛函理论对5种硝基苯胺炸药结构进行了几何优化和频率计算。结果表明,所有化合物均无虚频,是势能面上的局部极小值,为稳定结构。计算了描述其芳香性的HOMA(harmonic oscillator model of aromaticity)和NICS(Nucleus-independent chemical shifts)数值,研究了芳香性与撞击感度的关系。结果表明,随着芳香性增大,撞击感度增大,两者存在很好的相关性。提出用芳香性定量数据HOMA和NICS来表征炸药撞击感度是一种可行的方法。展开更多
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.
文摘作为强致癌物的苯对身体健康和环境保护有极大的威胁,利用协同效应的特异性吸附可以去除苯污染。金属有机框架(Metal-organic Framework,MOFs)是一种新型多孔材料,在吸附苯方面的应用有着广阔的前景。文章以苯分子为客体,选取由四氰合铂离子、1,4-双(4-吡啶)丁炔和FeⅡ金属中心构成的MOFs孔结构,优化设计了对苯分子产生特异性吸附的框架结构,并利用量子化学计算原始结构、甲醛基团修饰、乙醛基团修饰和羧酸基团修饰的4种吸附模型,通过约化密度梯度(Reduced Density Gradient,RDG)波函数进行分析。结果表明:各模型对苯分子均有显著的吸附作用;乙醛基团修饰、羧酸基团修饰吸附模型对苯分子的吸附作用具有特异性,同时电子密度差分析佐证了RDG的分析结果;甲醛基团修饰吸附模型的吸附最强,可以有效地减少苯污染。
文摘运用密度泛函理论对5种硝基苯胺炸药结构进行了几何优化和频率计算。结果表明,所有化合物均无虚频,是势能面上的局部极小值,为稳定结构。计算了描述其芳香性的HOMA(harmonic oscillator model of aromaticity)和NICS(Nucleus-independent chemical shifts)数值,研究了芳香性与撞击感度的关系。结果表明,随着芳香性增大,撞击感度增大,两者存在很好的相关性。提出用芳香性定量数据HOMA和NICS来表征炸药撞击感度是一种可行的方法。
