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Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work, we examined the interaction of two high production polymers, i.e., polyurethane and polysulfide with molten iron using ab initio molecular dynamics simulation. We demonstrate that both polymers can be used as carburizers for molten iron. Additionally, we found that light weight H$_2$ and CH$_x$ molecules were released as by-products of the polymer-molten iron interaction. The outcomes of this study will have applications in the carburization of molten iron during ladle metallurgy and waste plastic injection in electric arc furnace.
High purity iron is obtained from vanadium-titanium magnetite (VTM) by one-step coal-based direct reduction-smelting process with coal as reductant and sodium carbonate (Na2CO3) as additives. Industrial experiments show that the process of treating m
Yttrium Iron Garnet is the ubiquitous magnetic insulator used for studying pure spin currents. The exchange constants reported in the literature vary considerably between different experiments and fitting procedures. Here we calculate them from first
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists of Mossbau
Surface terminations for 2D MXene have dramatic impacts on physicochemical properties. The commonly etching methods usually introduce -F surface termination or metallic into MXene. Here, we present a new molten salt assisted electrochemical etching (
Metal oxyfluorides constitute a broad group of chemical compounds with rich spectrum of crystal structures and properties. Here we predict, based on evolutionary algorithm approach, the crystal structure and selected properties of Ag$_2$OF$_2$. This