Applications of a Single Molecule Theory of Protein Dynamics

A single molecule theory for protein dynamics has been developed since 2012. It consists of the concepts of conformational Gibbs free energy function (CGF) and single molecule thermodynamic hypothesis (STH) that claims that all stable conformations are (local or global) minimizers of CGF. These are enough to give a unified explanations and mechanisms to many aspects of protein dynamics such as protein folding;allostery;denaturation;and intrinsically disordered proteins. Formulas of CGF in water environment had been derived via quantum statistics. Applications of them to soluble proteins are: docking Gibbs free energy difference formula and a practical way to search better docking site;single molecule binding affinity;predicting and explaining why structures of a monomeric globular protein looks like a globule and is tightly packed with a hydrophobic core;a representation of the hydrophobic effect;and a wholistic view to structures of water soluble proteins.

Identification and Interpretation of Earth’s Atmosphere Dynamics’ and Thermodynamics’ Similarities between Rogue Waves and Oceans’ Surface Geostrophic Wind

In their daily practices, meteorologists make extensive use of the geostrophic wind properties to explain many weather phenomena such as the meaning and direction of the horizontal winds that take place around the low atmospheric pressures. The biggest challenge that faces the public who is interested in information disseminated by meteorologists is to know exactly what means the geostrophic wind. Besides the literal definitions scattered in very little scientific work, there is unfortunately no book which gives importance to the algebraic definition of the geostrophic wind. Our work shows that to better understand the behavior of natural phenomena, it is essential to combine the theories with based observations. Obviously, observations cannot be relevant without a theory that guides the observers. Conversely, no theory can be validated without experimental verification. Synoptic observations show that in the “free atmosphere!” the wind vectors are very nearly parallel to isobars, and the flow is perpendicular to the horizontal pressure gradient force, at least at any given instant. This kind of information recommends great caution when making geostrophic approximations. Our work also shows that for tornadoes, there is no need to move away from the surface of the oceans to observe the geostrophic balance. Undoubtedly, identification and interpretation of earth’s atmosphere dynamics’ and thermodynamics’ similarities between rogue waves and oceans’ surface geostrophic wind will be an easy exercise to researchers who will give importance to result provided by this paper.

First-principles investigations on structural stability,mechanical,and thermodynamic properties of LaT2Al20(T=Ti,V,Cr,Nb,and Ta) intermetallic cage compounds

First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20(T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT2Al20intermetallics exhibit the structural stability. The elastic moduli(B, G, E, and Hv) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson’s ratio v and B/G demonstrate that LaT2Al20intermetallics are all brittle materials. The anisotropy of elasticity and Young’s modulus(three-and two-dimensional figures) indicate that LaT2Al20compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20intermetallics possess the better thermal physical properties than pure Al at high temperatures.

The Structural,Dielectric,Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX(X=S,Se,Te) from First-Principles Analysis

The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the pubfished experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal opticaltransverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX （X= S, Se, Te） are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX （X= S, Se, Te） and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.

The dynamical and thermodynamical analysis of the oceanic response to storm

In this paper, the discussion is made on the problem of the oceanic response caused by air-sea interaction under storm. First, the perturbation differential equations for the problem are given, and the interaction functions are supposed to be the solving conditions. Next, the nonlinear diffusion equations of the problem are solved by using the method of the given variable transforms and the specific variable power series. Finally, the response disturbances to the circular intense storm is calculated so as to discribe quantitatively the evolution processes of the oceanic response.

The Roles of Low-level Jets in “21·7” Henan Extremely Persistent Heavy Rainfall Event

An extremely heavy rainfall event lasting from 17 to 22 July 2021 occurred in Henan Province of China, with accumulated precipitation of more than 1000 mm over a 6-day period that exceeded its mean annual precipitation. The present study examines the roles of persistent low-level jets(LLJs) in maintaining the precipitation using surface station observations and reanalysis datasets. The LLJs triggered strong ascending motions and carried moisture mainly from the outflow of Typhoon In-fa(2021). The varying directions of the LLJs well corresponded to the meridional shifts of the rainfall. The precipitation rate reached a maximum during 20-21 July as the LLJs strengthened and expanded vertically into double LLJs, including synoptic-weather-system-related LLJs(SLLJs) at 850–700 hPa and boundary-layer jets(BLJs)at ~950 hPa. The coupling of the SLLJ and BLJ provided strong mid-and low-level convergence on 20 July, whereas the SLLJ produced mid-level divergence at its entrance that coupled with low-level convergence at the terminus of the BLJ on21 July. The formation mechanisms of the two types of LLJs are further examined. The SLLJs and the low-pressure vortex(or inverted trough) varied synchronously as a whole and were affected by the southwestward movement of the WPSH in the rainiest period. The persistent large total pressure gradient force at low levels also maintained the strength of low-level geostrophic winds, thus sustaining the BLJs on the synoptic scale. The results based on a Du-Rotunno 1D model show that the Blackadar and Holton mechanisms jointly governed the BLJ dynamics on the diurnal scale.

Seasonal Prediction of Tropical Cyclones and Storms over the Southwestern Indian Ocean Region Using the Generalized Linear Models

Tropical cyclones (TCs) and storms (TSs) are among the devastating events in the world and southwestern Indian Ocean (SWIO) in particular. The seasonal forecasting TCs and TSs for December to March (DJFM) and November to May (NM) over SWIO were conducted. Dynamic parameters including vertical wind shear, mean zonal steering wind and vorticity at 850 mb were derived from NOAA (NCEP-NCAR) reanalysis 1 wind fields. Thermodynamic parameters including monthly and daily mean Sea Surface Temperature (SST), Outgoing Longwave Radiation (OLR) and equatorial Standard Oscillation Index (SOI) were used. Three types of Poison regression models (i.e. dynamic, thermodynamic and combined models) were developed and validated using the Leave One Out Cross Validation (LOOCV). Moreover, 2 × 2 square matrix contingency tables for model verification were used. The results revealed that, the observed and cross validated DJFM and NM TCs and TSs strongly correlated with each other (p ≤ 0.02) for all model types, with correlations (r) ranging from 0.62 - 0.86 for TCs and 0.52 - 0.87 for TSs, indicating great association between these variables. Assessment of the model skill for all model types of DJFM and NM TCs and TSs frequency revealed high skill scores ranging from 38% - 70% for TCs and 26% - 72% for TSs frequency, respectively. Moreover, results indicated that the dynamic and combined models had higher skill scores than the thermodynamic models. The DJFM and NM selected predictors explained the TCs and TSs variability by the range of 0.45 - 0.65 and 0.37 - 0.66, respectively. However, verification analysis revealed that all models were adequate for predicting the seasonal TCs and TSs, with high bias values ranging from 0.85 - 0.94. Conclusively, the study calls for more studies in TCs and TSs frequency and strengths for enhancing the performance of the March to May (MAM) and December to October (OND) seasonal rainfalls in the East African (EA) and Tanzania in particular.

On the Evolution and Structure of a Radiation Fog Event in Nanjing

An extremely dense radiation fog event during 10-11 December 2007 was studied to understand its macro-micro-physics in relation to dynamic and thermodynamic structures of the boundary layer, as well as its structural evolution in conjunction with the air-surface exchange of heat and water vapor. The findings are as follows. The extreme radiation fog process was divisible into formation, development, mature, and dissipation phases, depending on microstructure and visibility. This fog event was marked by rapid evolution that occurred after sunrise, when enhanced surface evaporation and cold air intrusion led to a three order of magnitude increase in liquid water content （LWC） in just 20 minutes. The maximum droplet diameter （MDD） increased four-fold during the same period. The fog structure was two-layered, with the top of both the surface-layer and upper-layer components characterized by strong temperature and humidity inversions, and low-level jets existed in the boundary layer above each fog layer. Turbulence intensity, turbulent kinetic energy, and friction velocity differed remarkably from phase to phase： these features increased gradually before the fog formation and decreased during the development phase; during the mature and dissipation phases these characteristics increased and then decreased again. In the development and mature stages, the mean kinetic energy of the lower-level winds decreased pronouncedly, both in the horizontal and vertical directions.

Molecular tagging techniques and their applications to the study of complex thermal flow phenomena

This review article reports the recent progress in the development of a new group of molecule-based flow diagnostic techniques, which include molecular tag- ging velocimetry （MTV） and molecular tagging thermometry （MTT）, for both qualitative flow visualization of thermally induced flow structures and quantitative whole-field mea- surements of flow velocity and temperature distributions. The MTV and MTT techniques can also be easily combined to result in a so-called molecular tagging velocimetry and ther- mometry （MTV＆T） technique, which is capble of achieving simultaneous measurements of flow velocity and temperature distribution in fluid flows. Instead of using tiny particles, the molecular tagging techniques （MTV, MTT, and MTV＆T） use phosphorescent molecules, which can be turned into long-lasting glowing marks upon excitation by photons of appropriate wavelength, as the tracers for the flow veloc- ity and temperature measurements. The unique attraction and implementation of the molecular tagging techniques are demonstrated by three application examples, which include： （1） to quantify the unsteady heat transfer process from a heated cylinder to the surrounding fluid flow in order to exam- ine the thermal effects on the wake instabilities behind the heated cylinder operating in mixed and forced heat convec- tion regimes, （2） to reveal the time evolution of unsteady heat transfer and phase changing process inside micro-sized, icing water droplets in order to elucidate the underlying physics pertinent to aircraft icing phenomena, and （3） to achievesimultaneous droplet size, velocity and temperature measure- ments of ＂in-flight＂ droplets to characterize the dynamic and thermodynamic behaviors of flying droplets in spray flows.

Hydrogen storage thermodynamics and dynamics of La-Mg-Ni-based LaMg12-type alloys synthesized by mechanical milling

Nanocrystalline/amorphous LaMg(12)-type alloyNi composites with a nominal composition of LaMg(11)Ni+x wt% Ni(x=100,200) were synthesized by mechanical milling.Effects of Ni content and milling time on the gaseous hydrogen storage thermodynamics and dynamics of alloys were systematically investigated.The hydrogen desorption properties were studied by Sievert apparatus and a differential scanning calorimeter(DSC).Thermodynamic parameters(△H and ΔS) for the hydrogen absorption and desorption of alloys were calculated by Van't Hoff equation.Hydrogen desorption activation energy of alloy hydride was estimated by Arrhenius and Kissinger methods.The increase in Ni content has a slight effect on the thermodynamic properties of alloys,but it significantly enhances the hydrogen absorption and desorption kinetics performance of alloys.Moreover,variation of milling time clearly affects the hydrogen storage properties of alloys.Hydrogen absorption capacity(C(100)~a) and hydrogen absorption saturation ratio(R(10)~a)(a ratio of the hydrogen absorption capacity at 10 min to the saturated hydrogen absorption capacity) have maximum values with milling time varying.But hydrogen desorption ratio(R(20)~d)(a ratio of the hydrogen desorption capacity at 20 min to the saturated hydrogen absorption capacity) always increases with milling time prolonging.Particularly,prolonging milling time from 5 to 60 h makes R(20)~d increase from 10.89% to 16.36% for the x=100 alloy and from 13.93% to 21.68% for the x=200 alloy,respectively.

Finescale Spiral Rainbands Modeled in a High-Resolution Simulation of Typhoon Rananim (2004)

Finescale spiral rainbands associated with Typhoon Rananim （2004） with the band length ranging from 10 to nearly 100 km and band width varying from 5 to 15 km are simulated using the Fifth-Generation NCAR/Penn State Mesoscale Model （MM5）. The finescale rainbands have two types： one intersecting the eyewall and causing damaging wind streaks, and the other distributed azimuthally along the inner edge of the eyewall with a relatively short lifetime. The formation of the high-velocity wind streaks results from the interaction of the azimuthal flow with the banded vertical vorticity structure triggered by tilting of the horizontal vorticity. The vertical advection of azimuthal momentum also leads to acceleration of tangential flow at a relatively high Mtitude. The evolution and structures of the bands are also examined in this study. Further investigation suggests that the boundary inflection points are related tightly to the development of the finescale rainbands, consistent with previous findings using simple symmetric models. In particular; the presence of the level of inflow reversal in the boundary layer is a crucial factor controlling the formation of these bands. The near-surface wavy peaks of vertical vorticity always follow the inflection points in radial flow. The mesoscale vortices and associated convective updrafts in the eyewall are considered to strengthen the activity of finescale bands, and the updrafts can trigger the formation of the bands as they reside in the environment with inflow reversal in the boundary layer.

Assessment of the Impacts of Tropical Cyclone Fantala to Tanzania Coastal Line: Case Study of Zanzibar

The study investigated the impacts of tropical cyclone (TC) Fantala (11th to 27th April, 2016) to the coastal areas of Tanzania, Zanzibar in particular. Daily reanalysis data consisting of wind speed, sea level pressure (SLP), sea surface temperatures (SSTs) anomaly, and relative humidity from the National Centres for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) were used to analyze the variation in strength of Fantala as it was approaching the Tanzania coastal line. In addition observed rainfall from Tanzania Meteorological Authority (TMA) at Zanzibar office, Global Forecasting System (GFS) rainfall estimates and satellite images were used to visualize the impacts of tropical cyclone Fantala to Zanzibar. The results revealed that, TC Fantala was associated with deepening/decreasing in SLP (from 1012 - 1010 mb) around the north-western Madagascar and coastal Tanzania, whereas the mean SSTs was greater than 28°C and an SSTs anomaly ranged from 0 to 2.3°C. The vertical wind shear which ridged at Mozambican Channel and over north-eastern Madagascar was high enough (12 - 15 ms-1) to support the intensifying of Fantala. The thermodynamic and dynamic conditions of Fantala influenced heavy rainfall of greater than 170 mm over most stations in Zanzibar. Moreover, Fantala disrupted the temporal variability of 2016 March to May (MAM) seasonal rainfall. Besides, more than 420 people were homeless, at least 3330 houses were destroyed, and about 2 people died. As for mainland Tanzania Fantala resulted in a death of 12 people in Kilimanjaro and Arusha, more than 315 houses were washed away by flooding leading to 13,933 people being homeless. Conclusively the study calls for an extensive research work based on examining and forecasting the TCs rainfall impacts and their contribution during the two rainfall seasons of OND and MAM in Tanzania.

Theoretical Study on the Mechanism of CF_2 Reaction with CH_2O

The insertion reaction mechanism of CF2 with CH2O was investigated at the B3LYP/6-311G（d）//MP2/6-311G（d） level. The geometric conformations at each stationary point in reaction potential surface were fully optimized and the transition states were verified by intrinsic reaction coordinate （IRC） and frequency analysis. The energies of all reactants were calculated with CCSD（T）/6-311G（d）//G2MP2 methods. Results indicated that the P1 reaction route with difuoroaldehyde as product is the dominant reaction pathway, which exhibits nucleophilic character. According to NBO analysis, the starting point of insertion reaction is the interaction between carbene LP（C3） and formaldehyde π（Cl-O2）. Besides, the thermodynamic and dynamic properties of dominated reaction （1） at different temperature were studied with statistic thermodynamic method and Eyring transition state theory adjusted by Wigner means, from which the proper temperature （500- 1200 K） of reaction （1） could be estimated. Finally, the thermo- dynamic and dynamic properties of insertion reaction mechanisms （CF2, CX2 （X = Cl, Br） with CH2O） were compared and discussed.

Research on Adsorption Characteristics of the Helianthus tuberosus Stem s to M ethylene Blue in Water

[Objective] The research aimed to study the adsorption characteristics of the Helianthus tuberosus stems to methylene blue in water. [Method] The optimum condition, adsorption thermodynamic and kinetic characteristics were studied on the methylene blue adsorbed by Helianthus tuberosus stems. [ Result] The equilibrium process was described well by the Langmuir isotherm model. The thermodynamics parameters were enthalpy changes （△H） of -12.147 kJ/mol, Gibb＇S free energy changes （△G） of -25.75 k J/reel, and entropy changes （△S） of 47.21 J/（mol · K）, respectively, at 288 K, indicating that the adsorption thermodynamic of methylene blue adsorbed by helianthus tuberoses stems was a spontaneous and exothermic process. The kinetics of the interactions showed better agreement with the Lagergren second order kinetics. The apparent activation energy （Ea） of adsorption process was 271.7 kJ/mol. [ Conclusion] This study provided the theoretical basis for the development and utilization of low-cost agricultural wastes to remove the hazardous substances in industrial wastewater.

Evolution characteristics of the Atlantic Meridional Overturning Circulation and its thermodynamic and dynamic effects on surface air temperature in the Northern Hemisphere

Based on modern observations,historical proxy data,and climate model simulations,this paper provides a comprehensive overview of the past,present and future evolution characteristics of the Atlantic Meridional Overturning Circulation(AMOC),as well as its impact on the surface air temperature(SAT)at regional and hemispherical scales.The reconstruction results based on the proxy data indicate that the AMOC has weakened since the late 19th century and experienced overall weakening throughout the 20th century with low confidence.Direct observations show that the AMOC weakened during 2004–2016,but it is not possible to distinguish between its decadal variability and long-term trend.Climate models predict that if greenhouse gas emissions continue to increase,AMOC will weaken in the future,but there will not be a sudden collapse before 2100.For the thermodynamic effects of AMOC,the increased surface heat flux release and meridional heat transport(MHT)over the North Atlantic associated with the strong AMOC cause an increase in the hemispherical SAT.At the millennial scale,climate cooling(warming)periods correspond to a weakened(strengthened)AMOC.The enhanced MHT of a strong AMOC can affect Arctic warming and thus influence regional SAT anomalies and SAT extremes through mutual feedback between Arctic sea ice and AMOC.In terms of dynamic effects,a strong AMOC modulates the Rossby wave trains originating from the North Atlantic and spreading across mid-to-high latitudes in the Northern Hemisphere and causes an increase in the variabilities in the circulation anomalies over the Ural and Siberian regions.Ultimately,a strong AMOC significantly affects the frequencies of extreme cold and warm events in the mid-to-high latitude regions over Eurasia.In addition,AMOC can also influence regional and global SAT anomalies through its dynamic adjustment of planetary-scale circulation.Decadal variation in AMOC is closely related to the Atlantic Multidecadal Oscillation(AMO).During positive phases of AMO and AMOC,enhanced surface heat fluxes over the North Atlantic lead to abnormal warming in the Northern Hemisphere,while during negative phases,the reverse case occurs.Under high emission scenarios in the future,the possibility of AMOC collapse increases due to freshwater forcing.However,most advanced climate models underestimate the strength of the AMOC and its impact on the AMO and relevant climate change,which presents a major challenge for future understanding and prediction of the AMOC and its climate effects.

Steel-refractory reactions in lanthanum-,cerium-,and ytrium-added steels

A systematic experimental study was conducted on the similarities and differences in the reactions between commonly used rare earth elements(REEs)and frequently used refractories in the steelmaking industry.The results indicate that the reaction behaviors of La,Ce,and Y with MgO,Al_(2)O_(3),and MgO·Al_(2)O_(3) crucibles differed significantly.The consumption rates of La,Ce,and Y in the molten steel were in descending order of La>Ce>Y for smelting with all three kinds of crucibles.As the REEs reacted with the crucible,the contents of Mg and Al showed a trend of first increasing and then decreasing.Under laboratory-scale smelting conditions,the reactions related to REEs were dominated by steel-crucible reactions,and the contact area between the unit mass of molten steel and refractory materials mainly determined the consumption rates of REEs.La-and Ce-crucible reactions generated loose and porous reaction interfaces;however,Y-crucible reactions generated a dense Y_(2)O_(3) layer,dramatically suppressing the consumption rate of Y.Dynamic calculation indicated that the reactions between rare earth and different refractory materials were first-order reactions.The crucible materials significantly affected the product type and morphology of the steel-crucible reaction interfaces,thereby influencing the consumption rate of REEs.The reactions between REEs and refractories must be seriously considered,especially for small-scale smelting.

The dynamic and thermodynamic processes dominating the reduction of global land monsoon precipitation driven by anthropogenic aerosols emission

Changes in monsoon precipitation have profound social and economic impacts as more than two-thirds of the world’s population lives in monsoon regions.Observations show a significant reduction in global land monsoon precipitation during the second half of the 20 th century.Understanding the cause of this change,especially possible anthropogenic origins,is important.Here,we compare observed changes in global land monsoon precipitation during 1948–2005 with those simulated by 5 global climate models participating in the Coupled Model Inter-comparison Project-phase 5(CMIP5)under different external forcings.We show that the observed drying trend is consistent with the model simulated response to anthropogenic forcing and to anthropogenic aerosol forcing in particular.We apply the optimal fingerprinting method to quantify anthropogenic influences on precipitation and find that anthropogenic aerosols may have contributed to 102%(62–144%for the 5–95%confidence interval)of the observed decrease in global land monsoon precipitation.A moisture budget analysis indicates that the reduction in precipitation results from reduced vertical moisture advection in response to aerosol forcing.Since much of the monsoon regions,such as India and China,have been experiencing rapid developments with increasing aerosol emissions in the past decedes,our results imply a further reduction in monsoon precipitation in these regions in the future if effective mitigations to reduce aerosol emissions are not deployed.The observed decline of aerosol emission in China since 2006 helps to alleviate the reducing trend of monsoon precipiptaion.

Diagnosing the Dynamic and Thermodynamic Effects for the Exceptional 2020 Summer Rainy Season in the Yangtze River Valley

An exceptional rainy season occurred in the Yangtze River valley of eastern China in June-July 2020.The relative importance of the dynamic and thermodynamic effects on this unusual event is evaluated through the budget equations of moisture and moist static energy(MSE).The moisture budget analysis suggests that the thermodynamic effect contributes to the precipitation anomaly by 8.5%through the advection of abnormal water vapor by mean vertical motion,while the dynamic effect,related to water vapor advection by anomalous vertical motion,has the dominant contribution.The MSE budget analysis further reveals that the anomalous vertical motion is both constrained by the dynamic effect related to changes in atmospheric circulation and the thermodynamic effect related to changes of the atmospheric thermal state,with a ratio of thermodynamic versus total effects estimated at 45.3%.The dynamic effect is linked to the advection of warm and humid air by the abnormal southwesterly wind,which is related with an anomalous anticyclone over the Philippine Sea.The thermodynamic effect is partly induced by the positive advection of anomalous MSE(mainly latent energy)by the mean vertical motion.This analysis of the dynamic and thermodynamic effects is useful to understand the underlying physical mechanisms leading to the unusual rainy season in the Yangtze River valley in summer 2020.It is also helpful to put forward a few speculations on the potential role of global warming whose primary effect is,after all,to change the thermal state of the atmosphere.

Dynamic Recrystallization Behavior of Bimodal Size SiCpReinforced Mg Matrix Composite during Hot Deformation

The（submicron＋micron） bimodal size Si Cp-reinforced Mg matrix composite was compressed at the temperature of 270–420 °C and strain rate of 0.001–1 s^-1. Then, dynamic recrystallization（DRX） behavior of the composite was investigated by thermodynamic method and verified by microstructure analysis. Results illustrated that the composite possess the lower critical strain and higher DRX ratio as compared to monolithic Mg alloys during hot deformation process. The predicted DRX ratio increased with the proceeding of compression, which was well consistent with the experimental value. Results from thermodynamic calculation suggested that the occurrence of DRX could be promoted by Si Cp, which would be further proved by microstructure analysis. Formation of particle deformation zone around micron Si Cp played a significant role in promoting DRX nucleation. Nevertheless, the distribution of submicron Si Cp was increasingly uniform with the proceeding of compression, which could fully restrain grain growth. Therefore, the corporate effects of micron and submicron Si Cp on DRX contributed to the improvement of DRXed ratio and the refinement of grain size for the composite during compression process.

Hydrogen storage thermodynamic and kinetic characteristics of PrMg12-type alloys synthesized by mechanical milling

To improve the hydrogen storage performance of PrMg12-type alloys, Ni was adopted to replace partially Mg in the alloys. The PrMgllNi＋x wt.% Ni （x=100, 200） alloys were prepared via mechanical milling. The phase structures and morphology of the experimental alloys were in vestigated by X-ray diffraction and transmission electron microscopy. The results show that increasing milling time and Ni content accelerate the formation of nanocrystalline and amorphous structure. The gaseous hydrogen storage properties of the experimental alloys were determined by differential scanning calorimetry （DSC） and Sievert apparatus. In addition, increasing milling time makes the hydrogenation rates of the alloys augment firstly and decline subsequently and the dehydrogenation rate always increases. The maximum capacity is 5. 572 wt. % for the x = 100 alloy and 5. 829 wt. % for the x = 200 alloy, respectively. The enthalpy change （ △H ）, entropy change （△S） and the dehydrogenation activation energy （Exde） markedly lower with increasing the milling time and the Ni content due to the generation of nanocrystalline and amorphous structure.