Deep Learning Potential Assisted Prediction of Local Structure and Thermophysical Properties of the SrCl-KCl-MgCl Melt.

The local structure and thermophysical properties of SrCl-KCl-MgCl melt were revealed by deep potential molecular dynamicsdriven by machine learning to facilitate the development of molten salt electrolytic Mg-Sr alloys. The short- and intermediate-range order of the SrCl-KCl-MgCl melts was explored through radial distribution functions and structure factors, respectively, and their component and temperature dependence were discussed comprehensively. In the MgCl-rich system, the intermediate-range order is more pronounced, and its evolution with temperature exhibits a non-Debye-Waller behavior.

Investigation of the Behavior and Mechanism of Action of Ether-Based Polycarboxylate Superplasticizers Absorption on Large Bibulous Stone Powder.

The aim of this paper is to study the adsorption behavior of polycarboxylate superplasticizers (PCE) on coarse aggregates with a property of high water consumption (above 2%). The coarse aggregates were ground into a powder to create large bibulous stone powder, and it was observed that significant amounts of the ether-based PCE were absorbed onto large bibulous stone powder. The adsorption rate immediately reached a maximum after 5 min and then gradually decreased until an equilibrium absorption was established after 30 min.

Machine-Learning-Driven Simulations on Microstructure and Thermophysical Properties of MgCl-KCl Eutectic.

Theoretical studies on the MgCl-KCl eutectic heavily rely on ab initio calculations based on density functional theory (DFT). However, neither large-scale nor long-time calculations are feasible in the framework of the ab initio method, which makes it challenging to accurately predict some properties. To address this issue, a scheme based on ab initio calculation, deep neural networks, and machine learning is introduced.

Hydrodynamic characteristics of the two-phase flow field at gas-evolving electrodes: numerical and experimental studies.

Gas-evolving vertical electrode system is a typical electrochemical industrial reactor. Gas bubbles are released from the surfaces of the anode and affect the electrolyte flow pattern and even the cell performance. In the current work, the hydrodynamics induced by the air bubbles in a cold model was experimentally and numerically investigated.

Coupled electro-thermal field in a high current electrolysis cell or liquid metal batteries.

Coupled electro-thermal field exists widely in chemical batteries and electrolysis industry. In this study, a three-dimensional numerical model, which is based on the finite-element software ANSYS, has been built to simulate the electro-thermal field in a magnesium electrolysis cell. The adjustment of the relative position of the anode and cathode can change the energy consumption of the magnesium electrolysis process significantly.

Catalytic Graphitization of Coal-Based Carbon Materials with Light Rare Earth Elements.

The catalytic graphitization mechanism of coal-based carbon materials with light rare earth elements was investigated using X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, selected-area electron diffraction, and high-resolution transmission electron microscopy. The interface between light rare earth elements and carbon materials was carefully observed, and two routes of rare earth elements catalyzing the carbon materials were found: dissolution-precipitation and carbide formation-decomposition. These two simultaneous processes certainly accelerate the catalytic graphitization of carbon materials, and light rare earth elements exert significant influence on the microstructure and thermal conductivity of graphite.

Molecular dynamics simulations of the local structures and transport coefficients of molten alkali chlorides.

Systematic results from molecular dynamics simulations of molten alkali chlorides (ACl) serials are presented in detail in this paper. The effects of temperature and cationic size on the structures and transport properties of molten salts have been investigated and analyzed. The local structures of molten ACl have been studied via the analysis of radial distribution functions and angular distribution functions.