Generation and variation characteristics of supercritical multicomponent thermal fluids based on reaction molecular dynamics simulation
The changing rule of the supercritical multicomponent thermal fluid components'content dur-ing its generation process need to be further studied,and there are some shortcomings and difficulties to explore this project through the experimental and theoretical methods Therefore,reaction molecular dynamics simulation is used to study the supercritical multicomponent thermal fluid generation process under different reaction conditions.And the simulation results are compared with physical experiment results and theoretical calculation results to demonstrate the feasibility of using reaction molecular dy-namics theory to study the generation characteristics of supercritical multicomponent thermal fluids.Meanwhile,the variation law of each component content of thermal fluid with reaction temperature,re-action pressure,reaction time and reaction raw material ratio is preliminarily studied.Based on the sim-ulation results,the influence of the change of thermal fluids component content on the physical proper-ties is analyzed.Results show that the simulation results of reaction molecular dynamics are in good a-greement with laboratory experiments and theoretical calculation results under similar conditions.The method of reaction molecular dynamics simulation is accurate and representative in studying the genera-tion characteristics of supercritical multicomponent thermal fluids.Higher temperature and pressure will bring a faster full reaction state,and higher diesel mass concentration will bring a slower result.Reaction temperature and pressure have no significant influence on the mass concentration of each com-ponent of supercritical multicomponent thermal fluids after complete reaction.However,the diesel mass concentration has a greater impact on it,higher diesel concentration can lead to the increase con-tent of carbon dioxide and nitrogen,and the decrease content of water.When the reaction time in the re-action is not complete,there is a significant effect on the physical properties of thermal fluid,the initial reaction to the end of the reaction fluid density drop of 8.19％,the specific enthalpy of the fluid drop of 49.85％,and the proportion of the reaction feedstock in the complete reaction of the physical properties of the thermal fluid has a greater impact on the raw material,raw material diesel fuel concentration from 8.39％to 25.14％,the increase in the density of the fluid increased by 7.82％,the specific enthalpy of the fluid dropped by 10.58％.The research results provide a reference for further research on the gener-ation characteristics and thermal fluid generation environment optimization.
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