The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge dist...The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge distributions indicate that during forming the title compound, each isonicotinic acid ion transfers -0.452 e to lead（Ⅱ） ion. The electronic spectra calculations show that there exist two absorption bands and the electronic transitions are mainly derived from the contribution of intraligand π→π^＊ transition and ligand-to-metal charge transfer （LMCT） transition. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 3.62365^＊10^-30 esu.展开更多
Self-Compacting concrete is a concrete that is able to flow and consolidate under its own weight, completely fill the formwork even in the presence of dense reinforcement, whilst maintaining homogeneity and without th...Self-Compacting concrete is a concrete that is able to flow and consolidate under its own weight, completely fill the formwork even in the presence of dense reinforcement, whilst maintaining homogeneity and without the need for any additional compaction. Self-Compacting concrete is achieved by using high proportions of powder content and super?plasticizers. Due to this, pronounced thermal cracking is anticipated. Thermal cracking in concrete structures is of great concern. The objective of this research is to carry out experiments and investigate fresh and hardened properties of SCC developed using a blend of ordinary Portland cement and ground granulated blast furnace slag (GGBFS), to evaluate the applicability of Japan Concrete Institute (JCI) model?equations and?to find out any similarities and differences between Self-?Compacting concrete and normal vibrated concrete—Portland blast furnace slag concrete class B. Thermal stress analysis of the proposed Self-Compacting concrete and normal vibrated concretes were investigated by simulation using 3D FEM analysis. To carry out these objectives, concrete properties such as autogenous shrinkage, adiabatic temperature rise, drying shrinkage, modulus of elasticity, splitting tensile strength and compressive strength were determined through experiments. From experimental results, it was observed that except for the fresh properties, the hardened properties of Self-Compacting exhibit similar characteristics to those of normal vibrated concrete at almost similar water to binder ratios. It was also established that Self-Compacting concrete at W/B of 32% with a 50% replacement of ground granulated blast furnace slag has better thermal cracking resistance than SCC with 30% GGBFS replacement. It is also found that provided the relevant constants are derived from experimental data, JCI model equations can be applied successfully to evaluate hardened properties of Self-Compacting concrete.展开更多
基金This work was supported by the Natural Science Foundation of Shandong Province (No. Y2002B06)
文摘The title compound of isonicotinato lead（Ⅱ） [Pb（C5H4NCOO）2] has been optimized at B3LYP/LANL2DZ level of theory and calculated results show that the lead（Ⅱ） ion adopts 4-coordinate geometry. Atomic charge distributions indicate that during forming the title compound, each isonicotinic acid ion transfers -0.452 e to lead（Ⅱ） ion. The electronic spectra calculations show that there exist two absorption bands and the electronic transitions are mainly derived from the contribution of intraligand π→π^＊ transition and ligand-to-metal charge transfer （LMCT） transition. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between property and temperature have also been obtained. The calculation of the second order optical nonlinearity was carried out, and the molecular hyperpolarizability was 3.62365^＊10^-30 esu.
文摘Self-Compacting concrete is a concrete that is able to flow and consolidate under its own weight, completely fill the formwork even in the presence of dense reinforcement, whilst maintaining homogeneity and without the need for any additional compaction. Self-Compacting concrete is achieved by using high proportions of powder content and super?plasticizers. Due to this, pronounced thermal cracking is anticipated. Thermal cracking in concrete structures is of great concern. The objective of this research is to carry out experiments and investigate fresh and hardened properties of SCC developed using a blend of ordinary Portland cement and ground granulated blast furnace slag (GGBFS), to evaluate the applicability of Japan Concrete Institute (JCI) model?equations and?to find out any similarities and differences between Self-?Compacting concrete and normal vibrated concrete—Portland blast furnace slag concrete class B. Thermal stress analysis of the proposed Self-Compacting concrete and normal vibrated concretes were investigated by simulation using 3D FEM analysis. To carry out these objectives, concrete properties such as autogenous shrinkage, adiabatic temperature rise, drying shrinkage, modulus of elasticity, splitting tensile strength and compressive strength were determined through experiments. From experimental results, it was observed that except for the fresh properties, the hardened properties of Self-Compacting exhibit similar characteristics to those of normal vibrated concrete at almost similar water to binder ratios. It was also established that Self-Compacting concrete at W/B of 32% with a 50% replacement of ground granulated blast furnace slag has better thermal cracking resistance than SCC with 30% GGBFS replacement. It is also found that provided the relevant constants are derived from experimental data, JCI model equations can be applied successfully to evaluate hardened properties of Self-Compacting concrete.
