摘要
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 kind of high-grade green solvents. One-step synthesis of ethyl acetate from ethanol has attracted widespread attention in recent years, because it uses the single bio-ethanol as raw material, except that ethanol is clean and corrosion is small. This method mainly uses Cu-based catalyst. The paper used Monte Carlo method to simulate various species of the reaction process adsorption on the Cu catalyst, hoping to study the adsorption properties of the reaction. The paper checked simulation results through experimental verification. The results show that the amount of ethyl acetate adsorption is largest, while the hydrogen gas and hydrogen adsorption capacity are smaller in the same temperature, indicating the desorption of ethyl acetate the reaction process may be the controlled step. Simulation and experimental results are closer, having consistent trend lines. So the use of molecular simulation techniques to simulate adsorption behavior of the system species on the metal surface is feasible and reliable.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2011年第1期88-90,共3页
Computers and Applied Chemistry
关键词
蒙特卡罗
吸附
CU催化剂
Monte Carlo, adsorption amount, Cu catalyst
