Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi

Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are rare and have relied on classical force fields with limited accuracy. Here, we train four machine-learned force fields for equiatomic NiTi based on the LDA, PBE, PBEsol, and SCAN DFT functionals. The models are trained on the fly during NPT molecular dynamics, with DFT calculations and model updates performed automatically whenever the uncertainty of a local energy prediction exceeds a chosen threshold. The models achieve accuracies of 1-2 meV/atom during training and are shown to closely track DFT predictions of B2 and B19' elastic constants and phonon frequencies. Surprisingly, in large-scale molecular dynamics simulations, only the SCAN model predicts a reversible B19' -> B2 phase transition, with the LDA, PBE, and PBEsol models predicting a reversible transition to a previously uncharacterized low-volume phase, which we hypothesize to be a new stable high-pressure phase. We examine the structure of the new phase and estimate its stability on the temperature-pressure phase diagram. This work establishes an automated active learning protocol for studying displacive transformations, reveals important differences between DFT functionals that can only be detected in large-scale simulations, provides an accurate force field for NiTi, and identifies a new phase

Numerical Study of Traffic Pollutant Dispersion within Different Street Canyon Configurations

The objective of this study is to numerically study flow and traffic exhaust dispersion in urban street canyons with different configurations to find out the urban-planning strategies to ease the air pollution. The Computational Fluid Dynamics (CFD) model used in this study-Open Source Field Operation and Manipulation (OpenFOAM) software package-was firstly validated against thewind-tunnel experiment data by using three different k-epsilon. turbulence models. And then the patterns of flow and dispersion within three different kinds of street canyon configuration under the perpendicular approaching flow were numerically studied. The result showed that the width and height of building can dramatically affect the pollution level inside the street canyon. As the width or height of building increases, the pollution at the pedestrian level increases. And the asymmetric configuration (step-up or step-down street canyon) could provide better ventilation. It is recommended to design a street canyon with nonuniform configurations. And the OpenFOAM software package can be used as a reliable tool to study flows and dispersions around buildings.Meteorology & Atmospheric SciencesSCI(E)[email protected]

Numerical Study of the Effects of Topography and Urbanization on the Local Atmospheric Circulations over the Beijing-Tianjin-Hebei, China

The effects of the topography and urbanization on the local atmospheric circulations over the Beijing-Tianjin-Hebei (BTH) region were studied by the weather research and forecasting (WRF) model, as well as the interactions among these local atmospheric circulations. It was found that, in the summer day time, the multiscale thermally induced local atmospheric circulations may exist and interact in the same time over the BTH region; the topography played a role in the strengthening of the sea breeze circulations; after sunset, the inland progress of sea breeze was slowed down by the opposite mountain breeze; when the land breeze circulation dominated the Bohai bay, the mountain breeze circulation can couple with the land breeze circulation to form a large circulation ranging from the coastline to the mountains. And the presence of cities cannot change the general state of the sea-land breeze (SLB) circulation and mountain-valley breeze (MVB) circulation but acted to modify these local circulations slightly. Meanwhile, the development of the urban heat island (UHI) circulation was also strongly influenced by the nearby SLB circulation and MVB circulation

Simulating Flow and Dispersion by Using WRF-CFD Coupled Model in a Built-Up Area of Shenyang, China

Results are presented from a series of numerical studies designed to investigate the atmospheric boundary layer structure, ambient wind, and pollutant source location and their impacts on the wind field and pollutant distribution within the built-up areas of Shenyang, China. Two models, namely, Open Source Field Operation and Manipulation (OpenFOAM) software package and Weather Research and Forecasting (WRF) model, are used in the present study. Then the high resolution computational fluid dynamics (CFD) numerical experiments were performed under the typical simulated atmospheric boundary conditions. It was found that the atmospheric boundary structure played a crucial role in the pollution within the building cluster, which determined the potential turbulent diffusion ability of the atmospheric surface layer; the change of the ambient wind direction can significantly affect the dispersion pattern of pollutants, which was a more sensitive factor than the ambient wind speed; under a given atmospheric state, the location of the pollution sources would dramatically determine the pollution patterns within built-up areas. The WRF-CFD numerical evaluation is a reliable method to understand the complicated flow and dispersion within built-up areas

Warming effect of dust aerosols modulated by overlapping clouds below

Due to the substantial warming effect of dust aerosols overlying clouds and its poor representation in climate models, it is imperative to accurately quantify the direct radiative forcing (DRF) of above-cloud dust aerosols. When absorbing aerosol layers are located above clouds, the warming effect of aerosols strongly depends on the cloud macro- and micro-physical properties underneath, such as cloud optical depth and cloud fraction at visible wavelength. A larger aerosol-cloud overlap is believed to cause a larger warming effect of absorbing aerosols, but the influence of overlapping cloud fraction and cloud optical depth remains to be explored. In this study, the impact of overlapping cloud properties on the shortwave all-sky DRF due to springtime above-cloud dust aerosols is quantified over northern Pacific Ocean based on 10-year satellite measurements. On average, the DRF is roughly 0.62 Wm^(−2). Furthermore, the warming effect of dust aerosols linearly increases with both overlapping cloud fraction and cloud optical depth. An increase of 1% in overlapping cloud fraction will amplify this warming effect by 1.11 Wm^(−2)τ^(−1). For the springtime northern Pacific Ocean, top-of-atmosphere cooling by dust aerosols turns into warming when overlapping cloud fraction is beyond 0.20. The variation of critical cloud optical depth beyond which dust aerosols switch from exerting a net cooling to a net warming effect depends on the concurrent overlapping cloud fraction. When the overlapping cloud coverage range increases from 0.2 to –0.4 to 0.6–0.8, the corresponding critical cloud optical depth reduces from 6.92 to 1.16. Our results demonstrate the importance of overlapping cloud properties for determining the springtime warming effect of dust aerosols

Turning a native or corroded Mg alloy surface into an anti-corrosion coating in excited CO2

Despite their energy-efficient merits as promising light-weight structural materials, magnesium (Mg) based alloys suffer from inadequate corrosion resistance. One primary reason is that the native surface film on Mg formed in air mainly consists of Mg(OH)2 and MgO, which is porous and unprotective, especially in humid environments. Here, we demonstrate an environmentally benign method to grow a protective film on the surface of Mg/Mg alloy samples at room temperature, via a direct reaction of already-existing surface film with excited CO2. Moreover, for samples that have been corroded obviously on surface, the corrosion products can be converted directly to create a new protective surface. Mechanical tests show that compared with untreated samples, the protective layer can elevate the yield stress, suppress plastic instability and prolong compressive strains without peeling off from the metal surface. This environmentally friendly surface treatment method is promising to protect Mg alloys, including those already-corroded on the surface.China. Ministry of Science and Technology. National Key Research and Development Program (No. 2017YFB0702001)National Natural Science Foundation of China (51621063)National Natural Science Foundation of China (51601141)National Natural Science Foundation of China ( 51401239)Shaanxi Sheng (China). Science and Technology Department (2016KTZDGY-04-03)Shaanxi Sheng (China). Science and Technology Department (2016KTZDGY-04-04)China Postdoctoral Science Foundation (2016M600788)China University of Petroleum. Science Foundation (No. 2462018BJC005)China University of Petroleum. Science Foundation (C201603)National Science Foundation (U.S.) (ECCS-1610806

Relationship between hydrogeochemical characteristics of hot springs and seismic activity in the Jinshajiang fault zone, Southeast Tibetan Plateau

Significant anomalous hydrogeochemical changes in hot spring water are detected during strong seismic cycles. It is now necessary to clarify the relationship between tectonic movements, earthquakes and the evolution of hot springs. In this paper, laboratory analyses of major, trace elements, δD, δ18O and 87Sr/86Sr values of 28 hot spring waters in the Jinshajiang fault zone (JSJFZ) in the northwestern boundary of the Sichuan-Yunnan block were conducted. The results showed that the primary source of water for JSJFZ hot springs was atmospheric precipitation. The geothermal reservoir temperature variation based on the silicon enthalpy mixing model ranged from 73 to 272°C. And the circulation depth range was 1.2–5.4 km. The segmentation characteristics of the 87Sr/86Sr values were related to the influence of source rocks on groundwater cycle processes. A conceptual model of the hydrologic cycle of hot springs explained the spatial distribution of earthquakes associated with tectonic movements. The Batang segment had the strongest water-rock reaction, the highest reservoir temperature and the deepest circulation depth; meanwhile, it was also an earthquake prone area. The fluid circulation of the JSJFZ corresponds well with the seismicity, which indicates that the hydrological characteristics of the hot spring water in a fracture zone play a crucial role in receiving information on seismic activity

Regional Transport Increases Ammonia Concentration in Beijing, China

To elucidate the critical factors influencing the ammonia (NH3) concentration in Beijing, this study combined observational analyses, backward trajectory calculations, and meteorology–chemistry coupled simulations to investigate the variations in the NH3 concentration from 11 May to 24 June, 2015. A significant positive correlation was found between the NH3 and PM2.5 concentrations in Beijing. By examining the relationships between meteorological parameters and the NH3 concentration, both near-surface temperature and relative humidity showed positive correlations with the NH3 concentration. The higher NH3 concentrations were usually associated with the warming of the upper atmosphere. Distinct wind directions were noted during the days of the top and bottom 33.3% NH3 concentrations. The top 33.3% concentrations were primarily related to southwesterly winds, while the bottom ones were associated with westerly and northerly winds. Since there are strong NH3 emissions in the southern plains adjacent to Beijing, the regional transport induced by the southerly prevailing winds would increase the NH3 concentration in Beijing significantly. From 23 to 25 May, more than one third of NH3 in Beijing was contributed by the southerly transport processes. Thus, joint efforts to reduce NH3 emissions in the whole Beijing–Tianjin–Hebei region are necessary to regulate the NH3 concentration in Beijing

Simulating Microscale Urban Airflow and Pollutant Distributions Based on Computational Fluid Dynamics Model: A Review

Urban surfaces exert profound influences on local wind patterns, turbulence dynamics, and the dispersion of air pollutants, underscoring the critical need for a thorough understanding of these processes in the realms of urban planning, design, construction, and air quality management. The advent of advanced computational capabilities has propelled the computational fluid dynamics model (CFD) into becoming a mature and widely adopted tool to investigate microscale meteorological phenomena in urban settings. This review provides a comprehensive overview of the current state of CFD-based microscale meteorological simulations, offering insights into their applications, influential factors, and challenges. Significant variables such as the aspect ratio of street canyons, building geometries, ambient wind directions, atmospheric boundary layer stabilities, and street tree configurations play crucial roles in influencing microscale physical processes and the dispersion of air pollutants. The integration of CFD with mesoscale meteorological models and cutting-edge machine learning techniques empowers high-resolution, precise simulations of urban meteorology, establishing a robust scientific basis for sustainable urban development, the mitigation of air pollution, and emergency response planning for hazardous substances. Nonetheless, the broader application of CFD in this domain introduces challenges in grid optimization, enhancing integration with mesoscale models, addressing data limitations, and simulating diverse weather conditions