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首页> 外文期刊>Molecular simulation >Monte Carlo simulation of the adsorption of C-2-C-7 linear alkanes in aluminophosphate AlPO4-11
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Monte Carlo simulation of the adsorption of C-2-C-7 linear alkanes in aluminophosphate AlPO4-11

机译：蒙特卡洛模拟磷酸铝AlPO4-11中C-2-C-7直链烷烃的吸附

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摘要

The adsorption behaviors of linear alkanes ranging in length from C-2 to C-7 in AlPO4-11 have been simulated by using configurational-bias Monte Carlo technique at 313 K. The calculated heats of adsorption at zero coverage for linear alkanes, estimated by Henry coefficients, are consistent well with previously reported experimental and simulation results. The simulated isotherms for n-hexane in AlPO4-11 at 298K agree with the experimental data. The isotherms of C-2-C-7 linear alkane were predicted, in which butane presents a substep. The adsorbed alkane molecules are only localized in 10-membered ring channels, and adsorbed phase structures for each alkane were investigated. Total potentials for individual alkane molecule decrease with increasing number of carbon atoms. A linear change in total potential is observed for each linear alkane with increasing loading per unit cell, except that an increasing trend is found in the total potential curve of butane as the loading per unit cell is higher than two molecules.
机译：通过使用构型偏压蒙特卡洛技术在313 K下模拟了AlPO4-11中长度从C-2到C-7的直链烷烃的吸附行为。计算出的直链烷烃在零覆盖率下的吸附热通过亨利系数与先前报道的实验和模拟结果一致。 AlPO4-11中298K的正己烷模拟等温线与实验数据吻合。预测了C-2-C-7直链烷烃的等温线，其中丁烷存在一个子步骤。吸附的烷烃分子仅位于10元环通道中，并研究了每种烷烃的吸附相结构。各个烷烃分子的总电势随碳原子数的增加而降低。观察到每个线性烷烃的总电势随单位晶胞负荷的增加而发生线性变化，不同之处在于，由于每单位晶胞的负荷高于两个分子，在丁烷的总电势曲线中发现了增加的趋势。

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