Coal chemical-looping gasification process design method based on multi-scale modeling and application thereof
A technology of process design and chemical chain, applied in the direction of design optimization/simulation, computer-aided design, special data processing applications, etc., can solve problems such as simulation, inability to conduct dynamic research, and inability to meet the requirements of industrial synthesis gas production, so as to meet the requirements of production required effect
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[0062] A clean production process design of coal chemical looping gasification based on multi-scale modeling and control, the establishment of the CP-CLG system, the specific steps are as follows:
[0063] (1) The coal model was established and the global energy optimization was carried out, and the mechanism of CP was analyzed by ReaxFF-MD simulation, and the optimal CP temperature was obtained by analyzing the number of fragments.
[0064] Firstly, the structural unit of coal is established to represent the molecular skeleton. The coal molecular building blocks are then hydrogenated with tunable hydrogen to obtain a reasonable initial configuration. Finally, with the energy as the objective function, molecular mechanics simulation was performed on the initial configuration to optimize its geometric structure. The specific parameters are as follows: the task type is geometric optimization, the optimization quality is medium, and the energy optimization method is intelligent....
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