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Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential applicable to both metals and nonmetals. In this paper, we present a modified version of the PINN method that accelerates the potential training process and further improves the transferability of PINN potentials to unknown atomic environments. As an application, a modified PINN potential for Al has been developed by training on a large database of electronic structure calculations. The potential reproduces the reference first-principles energies within 2.6 meV per atom and accurately predicts a wide spectrum of physical properties of Al. Such properties include, but are not limited to, lattice dynamics, thermal expansion, energies of point and extended defects, the melting temperature, the structure and dynamic properties of liquid Al, the surface tensions of the liquid surface and the solid-liquid interface, and the nucleation and growth of a grain boundary crack. Computational efficiency of PINN potentials is also discussed.

Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such fluctuations. The simulations implement two virtual and one physical (natural) thermostat and examine the kinetic, potential and total energy correlation functions in the time and frequency domains. The results clearly demonstrate the existence of quasi-equilibrium states in which the system can be characterized by a well-defined temperature that follows the mentioned fluctuation equation. The emergence of such states is due to the wide separation of timescales between thermal relaxation by phonon scattering and slow energy exchanges with the thermostat. The quasi-equilibrium states exist between these two timescales when the system behaves as virtually isolated and equilibrium., Comment: Accepted for publication in the Physical Review B

We derive analytical solutions for the autocorrelation and cross-correlation functions of the kinetic, potential and total energy of a Langevin oscillator. These functions are presented in both the time and frequency domains and validated by independent numerical simulations. The results are applied to address the long-standing issue of temperature fluctuations in canonical systems.

In the framework of the INDAAF (International Network to study Deposition and Atmospheric chemistry in AFrica) programme, part of the ACTRIS (Aerosols, Clouds, and Trace gases Research InfraStructure), European Research Infrastructure for the long-term observation of Aerosol, Cloud, and Trace gases, this paper aims to study trends and seasonal variability of surface atmospheric NO2 and HNO3 concentrations, and OMI (Ozone Monitoring Instrument) NO2 over 6 sites in tropical Africa. Sites are located in west and central Africa to represent the major African biomes: dry savanna (Banizoumbou, Niger and Katibougou, Mali), wet savanna (Djougou, Benin and Lamto, Côte d’Ivoire) and forest (Bomassa, Republic of Congo and Zoétélé, Cameroon). Ground-based NO2 and HNO3 concentrations were obtained over the period 1998–2015 using INDAAF passive samplers at a monthly basis, and NO2 Vertical Column Densities (VCDs) from OMI for a 1-degree grid cell around each sites were obtained from 2005 to 2015. Mean annual NO2 concentrations ranged from 2.3 plus or minus 1.2 to 0.9 plus or minus 0.4 parts per billion (ppb) from dry savannas to forests, representing a north-south gradient. In dry savannas, we observe two concentration peaks of NO2 appearing at the beginning and the end of the wet season both for ground-based and satellite measurements, whereas at wet savannas and forest sites, NO2 concentrations are highest in the dry season. The seasonality of surface NO2 observations provide further evidence for a large role of microbial soil NOx emissions in dry savannas and of biomass burning NOx emissions in wet savanna and forest sites. Mean annual HNO3 concentrations ranged from 0.4 to 0.5 ppb in dry and wet savannas to 0.2 to 0.3 ppb in forest. In dry ecosystems, higher HNO3 concentrations are measured in the early wet season, consistent with NO2 results. The analysis of a long-term dataset of surface O3 concentrations indicates that HNO3 production can mainly be explained by the photo-oxidation of NOx. Mann-Kendall and Seasonal Kendall statistical tests showed that NO2 surface concentrations have a significant decreasing seasonal and annual trends at multiple sites (p-value less than 0.05) ranging from -2.96 percent per year (at Zoétélé) to -0.64 percent per year (at Banizoumbou). HNO3 results indicate no trends except at Bomassa (1.07 percent per year). The decreasing NO2 ground-based concentration trends observed in wet savannas sites are correlated with OMI NO2 decreasing trends at these sites. Trends obtained for NO2 concentrations in wet savanna and forest ecosystems are consistent with trends of NOₓ biomass burning emissions.

Thus far, studies of gaseous diffusion flames on the International Space Station (ISS) have been limited to research conducted in the Microgravity Science Glovebox (MSG) in mid-2009 and early 2012. The research was performed with limited instrumentation, but novel techniques allowed for the determination of the soot temperature and volume fraction. Development is now underway for the next experiments of this type. The Advanced Combustion via Microgravity Experiments (ACME) project consists of five independent experiments that will be conducted with expanded instrumentation within the stations Combustion Integrated Rack (CIR). ACMEs goals are to improve our understanding of flame stability and extinction limits, soot control and reduction, oxygen-enriched combustion which could enable practical carbon sequestration, combustion at fuel lean conditions where both optimum performance and low emissions can be achieved, the use of electric fields for combustion control, and materials flammability. The microgravity environment provides longer residence times and larger length scales, yielding a broad range of flame conditions which are beneficial for simplified analysis, e.g., of limit behaviour where chemical kinetics are important. The detailed design of the modular ACME hardware, e.g., with exchangeable burners, is nearing completion, and it is expected that on-orbit testing will begin in 2016.

A materials science experiment has been developed and readied for operation aboard the International Space Station (ISS). Components of this experiment are onboard ISS and area awaiting the flight of science samples. The goal of the experiment is to understand the dynamics of Ostwald ripening, also known as coarsening, a process that occurs in nearly any two-phase mixture found in nature. Attempts to obtain experimental data in ground-based laboratories are hindered due to the presence of gravity, which introduces material transport modes other than that of the coarsening phenomenon. This introduces adjustable parameters in the formulation of theory. The original Coarsening in Solid-Liquid Mixtures (CSLM) mission, which flew on the Space Shuttle in 1997, produced data from a coarsened eutectic alloy. Unfortunately, both the science matrix and the hardware, while nominally functional, did not account adequately for operations in microgravity. A significantly redesigned follow-on experiment, CSLM-2 has been developed to redress the inadequacies of the original experiment. This paper reviews the CSLM-2 project: its history, science goals, flight hardware implementation, and planned operations and analysis

The Coarsening in Solid-Liquid Mixtures-2 (CSLM-2) experiment is a materials science spaceflight experiment whose purpose is to investigate the kinetics of competitive particle growth within a liquid matrix. During coarsening, small particles shrink by losing atoms to larger particles, causing the larger particles to grow. In this experiment, solid particles of tin will grow (coarsen) within a liquid lead-tin eutectic matrix. The following figures show the coarsening of tin particles in a lead-tin (Pb-Sn) eutectic as a function of time. By conducting this experiment in a microgravity environment, we can study a greater range of solid volume fractions, and the effects of sedimentation present in terrestrial experiments will be negligible. The CSLM-2 experiment flew November 2002 on space shuttle flight STS-113 for operation on the International Space Station, but it could not be run because of problems with the Microgravity Science Glovebox in the U.S. Laboratory module. Additional samples will be sent to ISS on subsequent shuttle flights.