Computational thermodynamics,computational kinetics,and materials design

Computational thermodynamics, known as CALPHAD method when dawned in 1950s, aimed at cou- pling phase diagrams with thermochemistry by computa- tional techniques. It eventually evolves toward kinetic simulations integrated with thermodynamic calculations, i.e., computational kinetics, including diffusion-controlled phase transformation, precipitation simulation, and phase- field simulation. In the meantime, thermodynamic, mobility, and physical property databases for multi-component and multi-phase materials, served as basic knowledge for materials design, are critically evaluated by CALPHAD approach combining key experiments, first-principles cal- culations, statistic methods, and empirical theories. The combination of these computational techniques with their conjugated databases makes it possible to simulate phase transformations and predict the microstructure evolution in real materials in a foreseeable future. Further links to micro- and macro-scale simulations lead to a multi-scale compu- tational framework, and aid the search for the quantitative relations among chemistry, process, microstructures, and materials properties in order to accelerate materials devel- opment and deployment. This is a new route of materials and process design pursued by Integrated Computational Materials Engineering （ICME） and Materials Genome Ini- tiative （MGI）. This article presents a review on the basic theories and applications, the state of the art and perspective of computational thermodynamics and kinetics.     

Effect of ytterbium on sodium current and its kinetics in rat hippocampal neurons

This study addressed the effects of Yb3＋ on voltage-gated sodium currents in rat hippocampal neurons using the whole-cell patch-clamp technique. Voltage-clamp recordings in single neurons were filtered and stored in a computer. Yb3＋ increased the amplitude of sodium currents in a concentration-dependent and voltage-dependent man- ner. The 50 % enhancement concentration of Yb3＋ on sodium currents was about 8.97 μmol/L, which was dif- ferent from the inhibitory effects of Yb3＋ on potassium current. The analysis on the activation and inactivation kinetics of Na＋ current showed that 100 μmol/L Yb3＋ did not change the process of activation and inactivation. In addition, the times reaching the peak of current （t） and inactivated time constant （τ） were voltage dependent. 100 μmol/L Yb3＋ significantly prolonged the time to peak at -70 and -80 mV. The effect disappeared at the positive direction of -70 mV. Furthermore, Yb3＋ decreased r val- ues to more positive values than -80 mV. In total, Yb3＋ did not change the process of activation, but impelled inacti- vated process. Yb3＋ mainly increased the Na＋ current through changing its conductance. It might be one of the mechanisms that Yb3＋ affected the hippocampal neurons.     

Millennial climate changes since MIS 3 revealed by element records in deep-sea sediments from northern South China Sea

High resolution elemental MD05-2903 from the northern South records in core China Sea were obtained from XRF scanning and grain size and mineral component analyses. The K/Ti curve reveals climate changes since MIS 3 on a millennial scale, representing one of the best such records so far from deep-sea sediments of the South China Sea. When compared our K/Ti record with other climate records from high latitude ice cores and from East Asia stalagmites, variations in the K/Ti record show some typical saw-shaped features of rapid climate changes in the Northern Hemisphere. Grain size analysis reveals a close relationship between variations in K/Ti and in the fine end-member grain size. XRD analysis confirms that high K/Ti layers were dominated by K-rich weathering minerals, especially illite, while low K/Ti layers contain low illite but high abundance of Ti-rich heavy minerals. Therefore, the K/Ti record reflects changes in the input and deposition of fine weathering minerals and heavy minerals in the northern South China Sea region during stadials and interstadials. These elemental changes were largely con- trolled by variations in rainfall, erosion, and fluvial trans- portation induced by East Asia Monsoon.     

Progress in the research of radical anion ligands and their complexes

Recent progress in the research of radical anion ligands and their complexes with metals were summarized in this review. Radical anions were sorted into several types including iminosemiquinonate and iminoquinonate radical, nitroxide radical, heterocycle radical etc. Structural characteristics and properties of the corresponding complexes were introduced. The complexes exhibited novel properties and possibility for applications in organic magnetic materials and transition metal catalysis.     

The leading correlation of the winter Aleutian Low with surface air temperature during the subsequent summer over the Arctic and its possible mechanism

The variations of surface air temperature(SAT)over the Arctic are closely related to global climate change.Based on reanalysis datasets and a newly defined Aleutian Low intensity index,we found a good correlation between intensity of winter Aleutian Low and the SAT over the Arctic during the subsequent summer.Explanations were given using correlation analysis,composite analysis,and singular value decomposition methods.When intensity of winter Aleutian Low was weaker,sea surface temperature appeared higher in the North Pacific in the subsequent spring and summer,resulting in mean meridional circulation anomalies and 500 hPa geopotential height anomalies in spring and summer.Anomalous upward motion in mid-latitudes and downward motion in high latitudes(Ferrel cell weakening)transported the warmer air to the north from lower layer to the upper layer followed by increases in the SAT over the Arctic.Anomalous downward motion over about 75°N also caused consequent adiabatic warming and contributed to inhibit the heat transportation from surface to upper layer.Negative 500 hPa geopotential height anomalies existed in mid-latitudes and positive anomalies existed in high latitudes.The pattern(low-in-south and high-in-north)benefited from increasing the inflow volume flux of the Bering Strait,which also made the SAT over the Arctic increase.The results of this study reveal the process that the summer SAT over the Arctic was modulated by interannual variability of intensity of winter Aleutian Low.     

Advances in research on Shadoo,shadow of prion protein

Prion plays a central role in the pathogenesis of transmissible spongiform encephalopathies, also known as prion diseases. However, the biology of the protein and the pathophysiology of these diseases remain largely unknown. It has been speculated that additional factor or factors may be involved in the pathogenesis of prion diseases. Recently, a PrP-like protein, recognized as shadow of prion protein （Shadoo, Sho）, is thought to be an interesting candidate factor because both the prion protein and Sho have been shown to have overlapping expression patterns and shared functions. Therefore, extensive study of Sho may advance our understanding of the enigmatical biology of prion and prion diseases. In this review, recent studies on Sho asso- ciated with prion diseases and functions are summarized. These studies have demonstrated the functional importance of Sho, and they further need to investigate its biological roles in prion diseases.     

Computational diffusion kinetics and its applications in study and design of rare metallic materials

Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials.This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys,which was largely performed in the authors’group.It ends with one representative example of the applications of CDK,coupled with CT,quantitative phase field,and three-dimensional(3D)statistical calculation,in designing the heattreatment schedule for the dual phase(αβ)Ti–6Al–4V alloys.     

Retrieval of column-averaged volume mixing ratio of CO2 with ground-based high spectral resolution solar absorption

The total column-averaged volume mixing ratio of atmospheric carbon dioxide （Xco2） has been retrieved with high spectral resolution solar absorption data obtained from ground-based Fourier transform spectrometer （FTS） measurements at Xichong, a coastal site in the district of Shenzhen in southern China. Based on differential optical absorption spectroscopy （DOAS） theory, the Xco2 was retrieved by finding the best match of observed high spectral resolution solar absorption data and monochromatic radia- tion transfer model calculations. The averaged Xco2 in the whole observation period was about 394.9 ppm. The uncertainty of the retrieval was estimated to be 2.0 ppm （0.51%） by comparing retrievals at two bands. The preliminary results show that Xc% retrieved by this method can be used to validate satellite remote sensing of Xco2.     

Constructal entransy optimizations for insulation layer of steel rolling reheating furnace wall with convective and radiative boundary conditions

Based on the entransy dissipation extremum principle for thermal insulation process, the constructal optimizations for a plane insulation layer of the steel rolling reheating furnace wall with convective and radiative boundary conditions are carried out by taking the minimization of entransy dissipation rate as optimization objective. The optimal construct of the plane insulation layer is obtained. The results show that for the convective heat transfer boundary condition, the optimal constructs of the insulation layer obtained based on the minimizations of the entransy dissipation rate and heat loss rate are obvi- ously different. Comparing the optimal construct obtained based on the minimization of the entransy dissipation rate with that based on the minimization of the heat loss rate, the entransy dissipation rate is reduced by 5.98 %, which makes the global thermal insulation performance of the insulation layer improve. For the combined convective and radiative heat transfer boundary condition, compared the insulation layer having an increasing thickness with that having constant thickness and a decreasing thickness, the entransy dissipation rates are reduced by 16.59 % and 39.72 %, respectively, and the global thermal insulation performance of the insulation layer is greatly improved.There exits an optimal constant coefficient α2,opt which leads to the minimum dimensionless entransy dissipation rate of the insulation layer. The difference between the optimal constant coefficients α2,opt obtained based on the minimizations of the entransy dissipation rate and the maximum temperature gradient of the insulation layer is small. This makes the corresponding thermal stress obtained based on the minimum dimensionless entransy dissipation rate also be small, and the global thermal insulation performance and thermal safety of the insulation layer are improved simultaneously. The results obtained can provide some guidelines for the optimal designs of the insulation layers.     

Crystal structures,antibacterial activity and thermal decomposition kinetics of lanthanide complexes with 4-chloro-2-methoxybenzoic acid and 1,10-phenanthroline

A series of lanthanide complexes [Ln(4-Cl-2-MOBA)3phen]2(Ln=Sm(1), Nd(2), Ho(3), Eu(4), Dy(5), and Tb(6); 4-Cl-2-MOBA=4-chloro-2-methoxybenzoate, phen=1,10-phenanthroline) were synthesized and characterized. The single-crystal X-ray diffraction demonstrates that 1–3 are isomorphous, which present dimeric structures with four 4-Cl-2-MOBA anions function as bridging ligands. Complexes 1 and 4–6 display their characteristic luminescence emission bands of central Ln3?ions. The heat capacities, the thermodynamic functions and the thermogravimetry–Fourier transform infrared spectra of gaseous products of complexes 1–6 were investigated.Their non-isothermal kinetics of the second decomposition stage was studied by the integral isoconversional non-linear method and Stark method. Furthermore, 1–6 exhibited excellent antibacterial activity against Candida albicans,Escherichia coli and Staphylococcus aureu.