The influence of the vacancy defect of the CaO surface on the wettability of molten alkali metal salt was studied by molecular dynamics simulations. The results indicated that in the temperature range of 800–1100 K, the molten Na2SO4 on both VDcalcium and VDoxygen defect surfaces presented a poor wettability compared to that on the complete surface. Measurement of the density profile and the contact angle of the molten Na2SO4 showed that the higher the temperature and defect concentration, the worse the wettability. The micromechanism was revealed by calculating the polarization intensity that the vacancy defect surface led to the formation of the induced dipole moment in the molten Na2SO4. Induced polarization caused by defect surfaces reduces the wettability of Na2SO4. More importantly, as the temperature and defect concentration increase, various defect surfaces form loose and local weak liquidity structures. These structures are beneficial for the diffusion of carbon dioxide into the solid, but the reduction in the spreading area caused by poor wettability causes the efficiency of the CaL to decline. The vibration difference between Na2SO4 and CaO increases with the increased temperature and defect concentration. This means that the thermal energy transportability at the interface is suppressed by poor wettability.
Droplet electrocoalescence is of interest for various applications such as petroleum dehydration, electrospray ionization, and surface self-cleaning. Here, the effects of temperature and ionic concentration on nanodroplet electrocoalescence are investigated by molecular dynamics simulation. The results show that low ionic concentration rapidly drives ions towards water clusters and leads to dipole polarization of droplets. With an increase of ionic concentration, the particle–particle interaction is enhanced, but the mobility of free water molecules and salt ions is curbed by hydration and ion pairs, which then slows the electrocoalescence. Low temperature accelerates the rotation of water molecules but does not enhance the mobility of ions. Alternatively, high temperature not only breaks the self-assembly of water molecules along the electric field direction but also helps ions to overcome the electrostatic barrier between particles. The latter effect promotes dipole polarization to compensate for the shortcoming of less orientation polarization. The combined effects of ion concentration and temperature are investigated and unified by droplet conductivity from the microscopic point of view. The conductivity increases with the increase in temperatures and ionic concentrations. We confirm that the accurate control of droplet electrocoalescence can be achieved by a suitable combination of temperature and ionic concentration.
Molten alkali metal salt effectively promotes the performance of calcium looping (CaL). Deep insight into the nonequilibrium phase-transition characteristic of alkali metal salt is better for the control of the temperature in CaL, which not only ensures the complete melting of metal salt but also prevents the reaction from inhibiting caused by higher temperatures. In this work, therefore, the molecular dynamics simulation method is used to explore the nonequilibrium phase-transition characteristic of Na 2 SO 4 . The results show that the equilibrium melting temperature of nanosodium sulfate on the calcium oxide surface is 810 K, which is lower than the macroscopic melting temperature. Meanwhile, the high heating rates led to the atoms in Na 2 SO 4 unable to break through the thermal stability limit, resulting in overheating of the crystal. Both the surface premelting and overheating melting temperature of the crystal are increased. When the heating rates are 0.25, 0.5, and 1.0 K/ps, the overheating melting temperatures are 845, 885, and 930 K, respectively. More than that, the surface defects enhance the interaction between CaO and Na 2 SO 4 because of the surface being charged. The increases in the interaction not only effectively break the stability of the crystal lattice of Na 2 SO 4 on the defective surfaces but also promote the energy transport inside Na 2 SO 4 . Therefore, as the defect concentration increases from 0 to 3% and 5%, the overheating melting temperature of Na 2 SO 4 gradually decreases from 845 to 836 and 815 K.
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