Near-Wall Cavitation Effect: A Molecular Dynamics Study.

Cavitation has been the subject of abundant studies, but the internal mechanism of cavitation is less well known. In this article, a microlevel near-wall model was established by using LAMMPS to present the process of cavitation effect. The results of molecular dynamics simulation revealed the fluctuation process of the liquid near the wall with the change in pressure. Molecular dynamics was also used to evaluate the void volume fraction and density distribution of the system. The results exhibited that the cavitation process can be divided into two stages: the initial cavitation stage and the rapid growth stage. Based on these results, the effects of wettability and initial system temperature on the near-wall cavitation effect were demonstrated. The results indicated that the hydrophobic near-wall forms a gas layer to weaken the density fluctuation, while the hydrophilic wall is opposite. Increasing the temperature could positively affect molecular motion and cavitation. This work provides a theoretical basis for further exploration of the cavitation effect.

Simulations on coal water slurry gasification by molecular dynamics method with ReaxFF.

CONTEXT: Coal water slurry (CWS) is a new type of liquid coal product with low pollution, which is mainly used in the chemical industry to produce syngas (CO + H2). It is of great significance to study the microscopic mechanism of CWS gasification reaction for improving the efficiency of coal gasification. In this paper, the method of molecular dynamics based on reaction force fields (ReaxFF-MD) is used to study the gasification process of CWS/O2 system at different temperatures. The results show that, in the range of 1600-2400 K, the macromolecular network structure of lignite is decomposed into a large number of small molecular structures and a small number of light tar free radical fragments, and the types and quantities of reaction products increased rapidly. At 2400-4000 K, the free radical fragments of light tar are further decomposed and reacted with gasification agents, but the types and quantities of reaction products have little change. At 3600 K, a full gasification reaction occurred in the system, and the content of syngas is the highest. METHODS: The model was established and optimized by Materials Studio (MS) software. Based on ReaxFF-MD method, Lammps software was used to simulate the gasification process of CWS/O2 system, and the reaction force field files containing C, H, O, N, and S element were used. By calculating the activation energy of gasification reaction, the rationality of the model and calculation method was illustrated. The post-processing of the results was implemented using OVITO, ChemDraw software, and self-programmed Python scripts.