Visualization-based analysis of structural and dynamical properties of simulated hydrous silicate melt

We have explored first-principles molecular dynamics simulation data for hydrous MgSiO₃ liquid (with 10 wt% water) to gain insight into its structural and dynamical behavior as a function of pressure (0–150 GPa) and temperature (2,000–6,000 K). By visualizing/analyzing a number of parameters associated with short- and mid-range orders, we have shown that the melt structure changes substantially on compression. The speciation of the water component at low pressures is dominated by the isolated structures (with over 90% hydrogen participated) consisting of hydroxyls, water molecules, O–H–O bridging and four-atom (O–H–O–H and H–O–H–O) groups, where every oxygen atom may be a part of polyhedron or free (i.e., bound to only magnesium atom). Hydroxyls favor polyhedral sites over magnesium sites whereas molecular water is almost entirely bound to magnesium sites, and also interpolyhedral bridging (Si–O–H–O–Si) dominates other types of bridging. Water content is shown to enhance and suppress, respectively, the proportions of hydroxyls and molecular water. As compression increases, these isolated structures increasingly combine with each other to form extended structures involving a total of five or more O and H atoms and also containing threefold coordination species, which together consume over 80% hydrogen at the highest compression studied. Our results show that water lowers the mean coordination numbers of different types including all cation–anion environments. The hydrous melt tends to be more tetrahedrally coordinated but with the Si–Si network being more disrupted compared to the anhydrous melt. Protons increase the content of non-bridging oxygen and decrease the contents of bridging oxygen as well as oxygen triclusters (present at pressures above 10 GPa). The calculated self-diffusion coefficients of all atomic species are enhanced in the presence of water compared to those of the anhydrous melt. This is consistent with the prediction that water depolymerizes the melt structure at all pressures. Our analysis also suggests that proton diffusion involves two processes—the transfer of H atoms (requiring the rupture and formation of O–H bonds) and the motion of hydroxyls as hydrogen carriers (requiring the rupture and formation of Si–O and/or Mg–O bonds). Both the processes are operative at low compression whereas only the first process is operative at high compression.     

Influence of transboundary air pollution on air quality in southwestern China

Air pollution is a grand challenge of our time due to its multitude of adverse impacts on environment and society,with the scale of impacts more severe in developing countries,including China.Thus,China has initiated and implemented strict air pollution control measures over last several years to reduce impacts of air pollution.Monitoring data from Jan 2015 to Dec 2019 on six criteria air pollutants(SO2,NO2,CO,O3,PM2.5,and PM1o)at eight sites in southwestern China were investigated to understand the situation and analyze the impacts of transboundary air pollutants in this region.In terms of seasonal variation,the maximum concentrations of air pollutants at these sites were observed in winter or spring season depending on individual site.For diurnal variation,surface ozone peaked in the afternoon while the other pollutants had a bimodal pattern with peaks in the morning and late afternoon.There was limited trans-port of domestic emissions of air pollutants in China to these sites.Local emissions enhanced the concen-trations of air pollutants during some pollution events.Mostly,the transboundary transport of air pollution from South Asia and Southeast Asia was associated with high concentrations of most air pollu-tants observed in southwestern China.Since air pollutants can be transported to southwestern China over long distances from the source regions,it is necessary to conduct more research to properly attribute and quantify transboundary transport of air pollutants,which will provide more solid scientific guidance for air pollution management in southwestern China.     

Impacts of Indian summer monsoon and stratospheric intrusion on air pollutants in the inland Tibetan Plateau

Air pollutants can be transported to the pristine regions such as the Tibetan Plateau,by monsoon and stratospheric intrusion.The Tibetan Plateau region has limited local anthropogenic emissions,while this region is influenced strongly by transport of heavy emissions mainly from South Asia.We conducted a comprehensive study on various air pollutants(PM2.5,total gaseous mercury,and surface ozone)at Nam Co Station in the inland Tibetan Plateau.Monthly mean PM2.5 concentration at Nam Co peaked in April before monsoon season,and decreased during the whole monsoon season(June-September).Monthly mean total gaseous mercury concentrations at Nam Co peaked in July and were in high levels during monsoon season.The Indian summer monsoon acted as a facilitator for transporting gaseous pol-lutants(total gaseous mercury)but a suppressor for particulate pollutants(PM2.5)during the monsoon season.Different from both PM2.5 and total gaseous mercury variabilities,surface ozone concentrations at Nam Co are primarily attributed to stratospheric intrusion of ozone and peaked in May.The effects of the Indian summer monsoon and stratospheric intrusion on air pollutants in the inland Tibetan Plateau are complex and require further studies.     

Atmospheric particle-bound mercury in the northern Indo-Gangetic Plain region:Insights into sources from mercury isotope analysis and influencing factors

Lumbini is a world heritage site located in the southern plains region of Nepal, and is regarded as a potential site for evaluating transboundary air pollution due to its proximity to the border with India. In this study, 82 aerosol samples were collected between April 2013 and July 2014 to investigate the levels of particulate-bound mercury(PBM) and the corresponding seasonality, sources, and influencing factors.The PBM concentration in total suspended particulate(TSP) matter ranged from 6.8 pg m^-3 to351.7 pg m^-3(mean of 99.7 ± 92.6 pg m^-3), which exceeded the ranges reported for remote and rural sites worldwide. The Hg content(PBM/TSP) ranged from 68.2 ng g^-1 to 1744.8 ng g^-1(mean of 446.9 ±312.7 ng g^-1), indicating anthropogenic enrichment. The PBM levels were higher in the dry season(i.e.,winter and the pre-monsoon period) than in the wet season(i.e., the monsoon period). In addition, the δ²⁰² Hg signature indicated that waste/coal burning and traffic were the major sources of Hg in Lumbini during the pre-monsoon period. Meanwhile, precipitation occurring during photochemical processes in the atmosphere may have been responsible for the observed Δ¹⁹⁹ Hg values in the aerosol samples obtained during the monsoon period. The PBM concentration was influenced mostly by the resuspension of polluted dust during dry periods and crop residue burning during the post-monsoon period. The estimated PBM deposition flux at Lumbini was 15.7 lg m^-2 yr^-1. This study provides a reference dataset of atmospheric PBM over a year, which can be useful for understanding the geochemical cycling of Hg in this region of limited data.     

Modifications in aerosol physical,optical and radiative properties during heavy aerosol events over Dushanbe,Central Asia

The location of Central Asia,almost at the center of the global dust belt region,makes it susceptible for dust events.The studies on atmospheric impact of dust over the region are very limited despite the large area occupied by the region and its proximity to the mountain regions(Tianshan,Hindu Kush-Karakoram-Himalayas,and Tibetan Plateau).In this study,we analyse and explain the modification in aerosols'phys-ical,optical and radiative properties during various levels of aerosol loading observed over Central Asia utilizing the data collected during 2010-2018 at the AERONET station in Dushanbe,Tajikistan.Aerosol epi-sodes were classified as strong anthropogenic,strong dust and extreme dust.The mean aerosol optical depth(AOD)during these three types of events was observed a factor of～3,3.5 and 6.6,respectively,higher than the mean AOD for the period 2010-2018.The corresponding mean fine-mode fraction was 0.94,0.20 and 0.16,respectively,clearly indicating the dominance of fine-mode anthropogenic aerosol during the first type of events,whereas coarse-mode dust aerosol dominated during the other two types of events.This was corroborated by the relationships among various aerosol parameters(AOD vs.AE,and EAE vs.AAE,SSA and RRI).The mean aerosol radiative forcing(ARF)at the top of the atmosphere(ARFTOA),the bottom of the atmosphere(ARFBOA),and in the atmosphere(ARFATM)were-35±7,-73±16,and 38±17 Wm-2 during strong anthropogenic events,-48±12,-85±24,and 37±15 Wm-2 during strong dust event,and-68±19,-117±38,and 49±21 Wm-2 during extreme dust events.Increase in aerosol loading enhanced the aerosol-induced atmospheric heating rate to 0.5-1.6 K day-1(strong anthropogenic events),0.4-1.9 K day-1(strong dust events)and 0.8-2.7 K day 1(extreme dust events).The source regions of air masses to Dushanbe during the onset of such events are also identified.Our study con-tributes to the understanding of dust and anthropogenic aerosols,in particular the extreme events and their disproportionally high radiative impacts over Central Asia.     

Space–time multiresolution atomistic visualization of MgO and MgSiO3 liquid data

First-principles molecular dynamics simulations of complex material systems such as geophysically relevant oxide and silicate liquids produce massive amounts of time-varying three-dimensional data for the atomic configurations. Given the high accuracy of these data, it is desirable to extract as much information hidden in the data as possible. In this paper, we elaborate on our recently proposed scheme to support interactive visualization at space–time multiresolution of the atomistic simulation data. Instead of just focusing on direct rendering of the given data, additional data (containing more quantitative and qualitative information) that usually have to be extracted by some other means are extracted and rendered on the fly. This allows us to gain better insight into the global as well as local spatio-temporal behavior of the data in the context of bonding, radial distribution, atomic coordination, clustering, structural stability and distortion, and diffusion. We illustrate such visualization for the simulation data on the liquid phases of MgO and MgSiO₃—the two most abundant components of Earth’s mantle. Our analysis shows that the structure and dynamics of both liquids change substantially with compression, with no discernible effects of temperature in most cases.