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乙酸乙酯是1种高档绿色溶剂。乙醇一步法制备乙酸乙酯可采用单一生物乙醇作为原料,无污染腐蚀性小,近些年来受到广泛关注。该方法所使用的催化剂主要是铜基催化剂。本文主要应用Monte Carlo方法模拟研究了该反应过程中各个物种在铜催化剂上的吸附量,考察吸附性质对反应的影响,并实验验证了模拟结果。结果表明,同一温度下乙酸乙酯的吸附量最大,而氢气和氢的吸附量较小,这说明乙酸乙酯的脱附过程可能是整个反应的控制步骤。模拟与实验结果较为接近,趋势一致,因此使用分子模拟技术模拟研究本体系中物种在金属表面的吸附行为可行并且可靠。
Ethyl acetate is a high-grade green solvent. Ethanol one-step preparation of ethyl acetate can be used as a single bio-ethanol raw materials, non-polluting corrosive little attention in recent years. The catalyst used in this method is mainly a copper-based catalyst. In this paper, the Monte Carlo method was used to simulate the adsorption amount of each species on the copper catalyst in the reaction process, the influence of adsorption properties on the reaction was investigated, and the simulation results were verified experimentally. The results showed that the adsorption amount of ethyl acetate was the highest at the same temperature, while the adsorption amount of hydrogen and hydrogen was small, indicating that the desorption process of ethyl acetate may be the control step of the whole reaction. Simulation and experimental results are close, the trend of the same, so the use of molecular simulation technology to simulate the system of species adsorption behavior of the metal surface is feasible and reliable.