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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Computer Simulation for Adsorption of CO2, N2 and Flue Gas in a Mimetic MCM-41
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Computer Simulation for Adsorption of CO2, N2 and Flue Gas in a Mimetic MCM-41

机译：模拟MCM-41中的CO2，N2和烟气吸附的计算机模拟

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摘要

Adsorption of pure and mixed CO2 and N2 is simulated in a mimetic MCM-41. The full-atom MCM-41 model is constructed by caving cylindrical pores from an amorphous silica matrix and energetically optimized. Dreiding force field is used for the dispersive interaction with the atomic charges estimated from the density-functional theory calculations. The optimized MCM-41 maintains a hexagonal array of the mesoscopic pores as evidenced by the three characteristic peaks in the XRD pattern. The pore surface of MCM-41 is corrugated and coated with hydroxyls and defects. The pore size exhibits a Gaussian distribution with an average radius of 14.38 A close to the experimental value. Simulated adsorption isotherms and isosteric heats of CO2 match well with the experimental data. CO2 adsorbs preferentially at the active sites near the pore surface, while N2 tends to adsorb homogeneously on the pore surface. In CO2 and N2 mixture as a flue gas, CO2 is more adsorbed than N2. The selectivity of CO2 over N2 drops rapidly with increasing temperature and depends weakly on pressure. At temperatures higher than 400 K, the selectivity approaches a constant and pressure has no discernible effect.
机译：在模拟MCM-41中模拟了纯净的和混合的CO2和N2的吸附。全原子MCM-41模型是通过从无定形二氧化硅基质中挖出圆柱孔并进行能量优化而构建的。驻极力场用于与由密度泛函理论计算得出的原子电荷的色散相互作用。优化的MCM-41保持了介孔细孔的六边形阵列，这由XRD图案中的三个特征峰证明。 MCM-41的孔表面呈波纹状，并涂有羟基和缺陷。孔径呈现高斯分布，平均半径为14.38 A，接近实验值。模拟的CO2吸附等温线和等排热与实验数据吻合良好。 CO 2优先吸附在孔表面附近的活性部位，而N 2倾向于均匀吸附在孔表面。在作为烟气的CO2和N2混合物中，CO2比N2吸附更多。随着温度的升高，CO2对N2的选择性会迅速下降，并且对压力的依赖性微弱。在高于400 K的温度下，选择性接近恒定，压力没有明显的影响。

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