基于PR状态方程的柴油中氢气溶解度预测模型构建

PREDICTION MODEL FOR HYDROGEN SOLUBILITY IN DIESEL BASED ON PR EQUATION OF STATE

以PR状态方程作为基础热力学模型,收集柴油中典型化合物的氢气溶解度实验数据,回归计算不同条件下PR状态方程中氢气与典型化合物的二元交互作用参数,通过经验关联提出二元交互作用参数的计算关联式,结合PR状态方程建立柴油中氢气溶解度预测模型。基于所开发模型,对典型模型化合物的氢气溶解度进行预测,得到氢气在直链烷烃、环烷烃和芳香烃中的溶解度预测值与实验值的平均相对误差分别为4.45%,11.84%,8.50%。对不同柴油在不同温度及压力下的氢气溶解度进行预测,模型预测值与实验值取得良好一致性,所开发模型可用。

A hydrogen solubility prediction model based on the Peng-Robinson equation of state(PR EOS)was established.The experimental data of hydrogen solubility of typical diesel compounds were collected from literature.The PR EOS binary interaction parameters between hydrogen and typical model compounds were regressed from experimental data.An empirical correlation was built between the binary interaction parameters and the key properties of molecules.Based on the developed model,the hydrogen solubilities in typical model compounds and diesel oil products were predicted,and the average relative errors of hydrogen solubility in straight-chain alkanes,cycloalkanes and aromatic hydrocarbons were 4.45%,11.84%,8.50%,respectively.The hydrogen solubilities in several diesel samples at different temperatures and pressures were predicted with a good agreement between predicted and measured values were observed,showing the validity of the developed model.