格子理论预测氢在碳吸附剂微孔内的过剩吸附

PREDICTIONS OF EXCESS ADSORPTION OF HYDROGEN ON CARBON MICRO-ADSORBENTS USING LATTICE THEORY

  • 摘要: 基于Dubinin势论的修正型D-A方程,需用实验数据定义PS,使其适用性不受到限 制,而引入基于格子理论的Ono-Kondo方程,以预测超临界高压氢气在碳狭缝微孔内的过剩 吸附。预测了77~298 K温度时,氢在碳吸附剂微孔内的对比过剩吸附量,并与AX-21活性 碳的氢吸附实验结果、GCMC分子模拟结果作了比较。结果表明,该方程能反映出超临界流体 吸附等温线的特点,并能很好地预测氢气在活性碳微孔内的吸附趋势。

     

    Abstract: The modified Dubinin-Astakhov approaches,which are based on the experimental data to define the pseudo-vapor pressure for substituting the ps term in the Dubinin-Astakhov equation,cannot give the clear physical meanings to the predicted results.A new equation,based on the lattice theory,is developed to describe the supercritical fluid adsorption inside the slit-pores of micro-adsor bents.The analytical solution to the equation is applied to predict the supercritical high-pressure hydrogen adsorption inside the pores of the adsorbents.The prediction emphasizes on the fluctuations of the excess adsorption as a function of the bulk density of hydrogen in reduced units over the temperature range 77~298 K and for the pressure up to 30 MPa.The results from the equation are compared with the experimental results and those from the GCMC molecular simulation. It shows that the new equation can elucidate the peculiar features in adsorption isotherms of supercritical fluids which are fundamentally different from those of the standard(IUPAC)classification,and the results from the equation can also qualitatively reflect the experiment results.

     

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