With the aim to find the best simulation routine to accurately predict the ground−state structures and properties of iron oxides (hematite, magnetite, and wustite) using density functional theory (DFT) with Hubbard-U correction, a significant amount of DFT calculations were conducted to investigate the influence of various simulation parameters (energy cutoff, K-point, U value, magnetization setting, smearing value, etc.) and pseudopotentials on the structures and properties of iron oxides. With optimized simulation parameters, the obtained equation of state, lattice constant, bulk moduli, and band gap is much closer to the experimental values compared with previous studies. Due to the strong coupling between the 2p orbital of O and the 3d orbital of Fe, it was found that Hubbard-U correction obviously improved the results for all three kinds of iron oxides including magnetite which has not yet been tested with U correction before, but the U value should be different for different oxides (3 ev, 4 ev, 4 ev for hematite, magnetite, and wustite, respectively). Two kinds of spin magnetism settings for FeO are considered, which should be chosen according to different calculation purposes. The detailed relationship between the parameter settings and the atomic structures and properties were analyzed, and the general principles for future DFT calculation of iron oxides were provided.

Aiming at a 5-DOF hybrid optical mirror polishing robot, the explicit dynamic model considering the joint friction is established and the inertia coupling distribution is studied. Firstly, the kinematics of the manipulator is solved based on closed-loop vector method, and the dynamic model is established with Newton-Euler method based on the force analysis of manipulator components. Secondly, the kinematic parameters of the reference point of the moving platform are selected as the intermediate variables, and the explicit dynamic model of the parallel manipulator is obtained by parameters substitution considering the friction effects of spherical joints, universal joints and ball screws. Finally, on the basis of the dynamic model, the inertia coupling strength evaluation index for active branched-chains is proposed, and the distribution law of the coupling strength in a certain trajectory and workspace is studied. The results show that the inertia coupling strength indices between active branched-chains vary with the manipulator position and are symmetrically distributed in the workspace. This paper provides a theoretical basis for the joint controller design and structural parameter optimization of the polishing robot.

Fundamental understanding of the oxidation behavior of O ₂, H ₂O, and CO ₂ in the process of oxyfuel combustion is of great significance. Extensive MD simulations with reactive force-field (ReaxFF) were performed to compare the gasification behavior under the individual influence of three oxidant molecules on a pristine and a mono-vacant graphene sheet. Distinct differences were observed in almost every aspect including initial kinetics, rate changes, complete/incomplete combustion, gasified regions, and the role of vacancy defects. In the case of O ₂, the nucleation stage is harder while the later stages contained no limiting behavior; The gasification kinetics is highest for H ₂O during initial periods, but the oxidative behavior changes as higher gas consumption levels are reached; CO ₂ has the highest thermodynamic stability and the formation of stable intermediate structures troubles the gasification. Significant out-of-plane activity is observed in the case of H ₂O oxidant. Results suggest that there may be little overlap in the oxidation sites for CO ₂ and H ₂O. In-depth atomic level investigations consistent with the experimental phenomenon will have implications for future design, process optimization, and their commercial application.

Abstract: At 1023 K, the electrochemical behavior of Si(IV) on the tungsten electrode in CaCl₂–CaF₂–CaO–SiO₂ molten salt was studied by cyclic voltammetry, square-wave voltammetry and open-circuit chronopotentiometry. The reduction potential of Si(IV) started at –0.68 V, and the intermediate product CaC₂ was observed at –1.78 V. The reduction of Si(IV) on the tungsten electrode was a one-step four-electron transition, which was a diffusion-controlled mass transfer process. The diffusion coefficient for the reduction process of Si(IV) ions was estimated to be 3.22 × 10^–5 cm² s^–1 at 1023 K. With the temperature interval from 993 to 1183 K, the diffusion activation energy was calculated to be 4.425 kJ mol^–1. Moreover, the deposition of Si(IV) occurs when the applied potential is less than –0.6 V (vs. Pt wire). The present electrochemical study on Si(IV) in the molten salt will be a theoretical reference for future silicon electrorefining.