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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Molecular-Dynamics Simulation of a Methane-Oxygen Mixture:Prediction of P-V-T Data and Evaluation of Effective Pair Potential Models
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Molecular-Dynamics Simulation of a Methane-Oxygen Mixture:Prediction of P-V-T Data and Evaluation of Effective Pair Potential Models

机译：甲烷-氧气混合物的分子动力学模拟：P-V-T数据的预测和有效对势模型的评估

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摘要

The results of a molecular-dynamics simulation using various isotropic pair potential functions for pure methane,oxygen,and their binary mixtures in the temperature range of 200 to 600 K and densities up to about 1.5 times their critical density is presented.The models studied in this work were:1)Lennard-Jones(12-6)potential functions with different parameters,which have been proposed for methane and oxygen in the literature,2)various types of Mie(n-m)potential with different values of n and m,for both methane and oxygen molecules,and 3)a potential function introduced by Dymond,Rigby,and Smith(DRS model).A Kihara-Mie(20-6)potential with the best value for the Kihara parameter,"gamma" and optimized a and ￡ is proposed for an oxygen molecule.Considering the predicting capability of the mentioned potential functions for pure methane and oxygen,two of them were selected for investigating methane-oxygen binary mixtures.The CH_4-CH_4 and O_2-O_2 center-of-mass radial distribution function,calculated with selected potentials,predicts the positions and peak height for g(r)_(CH_4-CH_4)and g(r)_(O_2-O_2)in good agreement with experimental data.The Deiters equation of state was used for PVT data production of pure methane and oxygen and their mixtures via imposing an intuitive mixing rule for the equation-of-state parameters.The results show good agreement between the LJ(12-6)and DRS potential models and the Deiters equation of state at densities of up to 0.25 g mL~(-1)at all temperatures,the deviations increasing by increasing the density.Furthermore,in the case of a methane-oxygen binary mixture,the Peng-Robinson equation of state was applied.The results reveal a strong influence of the binary interaction parameter,k_(ij)over the predicting ability of the Peng-Robinson equation of state for the mixture under study.
机译：给出了在200至600 K的温度范围内使用各种各向同性对势函数对纯甲烷，氧气及其二元混合物进行分子动力学模拟的结果，其密度高达其临界密度的1.5倍。这项工作是：1）文献中已经针对甲烷和氧气提出了具有不同参数的Lennard-Jones（12-6）电势函数; 2）具有不同n和m值的各种类型的Mie（nm）电势;对于甲烷和氧气分子，以及3）Dymond，Rigby和Smith（DRS模型）引入的势函数。Kihara-Mie（20-6）势具有Kihara参数的最佳值，“γ”并已优化考虑到上述潜在函数对纯甲烷和氧气的预测能力，选择了其中两个用于研究甲烷-氧气二元混合物。CH_4-CH_4和O_2-O_2-中心质量径向分布函数，ca在选定的电位下计算，预测g（r）_（CH_4-CH_4）和g（r）_（O_2-O_2）的位置和峰高，与实验数据吻合良好。将Deiters状态方程用于PVT数据通过为状态方程参数设定直观的混合规则来生产纯甲烷和氧气及其混合物。结果表明，LJ（12-6）和DRS势模型与Deiters状态方程在密度为的条件下具有良好的一致性在所有温度下最高可达0.25 g mL〜（-1），偏差随密度的增加而增加。此外，在甲烷-氧气二元混合物的情况下，应用了Peng-Robinson状态方程。二元相互作用参数k_（ij）对Peng-Robinson状态方程对所研究混合物的预测能力的影响。

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