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A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn)
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-03-31 , DOI: 10.1021/acs.jctc.9b01106 Aditya Kulkarni 1 , Edder J. García 1 , Angelo Damone 1 , Michael Schappals 1 , Simon Stephan 1 , Maximilian Kohns 1 , Hans Hasse 1
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-03-31 , DOI: 10.1021/acs.jctc.9b01106 Aditya Kulkarni 1 , Edder J. García 1 , Angelo Damone 1 , Michael Schappals 1 , Simon Stephan 1 , Maximilian Kohns 1 , Hans Hasse 1
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A united atom force field for the homologous series of the poly(oxymethylene) dimethyl ethers (OMEn), H3C–O–(CH2O)n–CH3, is presented. OMEn are oxygenates and promising new synthetic fuels and solvents. The molecular geometry of the OMEn, the internal degrees of freedom, and their electrostatic properties were obtained from quantum mechanical calculations. To model repulsion and dispersion, Lennard-Jones parameters were fitted to the experimental liquid densities and vapor pressures of pure OMEn (n = 1–4). The critical properties of OMEn (n = 1–4) were determined from the simulation data. Additionally, the shear viscosity of pure liquid OMEn is evaluated and compared with literature data. Finally, the solubility of CO2 in OME2, OME3, and OME4 is predicted using a literature model for CO2 and the Lorentz–Berthelot combining rules. The results agree well with experimental data from the literature.
中文翻译：
聚甲醛二甲醚（OME n）的力场
提出了聚（甲醛）二甲基醚（OME n）的同系物H 3 C-O-（CH 2 O）n -CH 3的统一原子力场。OME n是含氧化合物，是有前途的新型合成燃料和溶剂。OME n的分子几何结构，内部自由度及其静电性质是通过量子力学计算获得的。为了建模排斥和扩散，将Lennard-Jones参数拟合到纯OME n的实验液体密度和蒸气压（n = 1-4）。OME n（n= 1-4）是根据模拟数据确定的。此外，评估了纯液体OME n的剪切粘度，并将其与文献数据进行了比较。最后，CO的溶解度2中OME2，OME3和OME4使用文献模型预测CO 2和洛伦兹贝特洛组合规则。结果与文献中的实验数据非常吻合。
更新日期：2020-04-24
中文翻译：
聚甲醛二甲醚（OME n）的力场
提出了聚（甲醛）二甲基醚（OME n）的同系物H 3 C-O-（CH 2 O）n -CH 3的统一原子力场。OME n是含氧化合物，是有前途的新型合成燃料和溶剂。OME n的分子几何结构，内部自由度及其静电性质是通过量子力学计算获得的。为了建模排斥和扩散，将Lennard-Jones参数拟合到纯OME n的实验液体密度和蒸气压（n = 1-4）。OME n（n= 1-4）是根据模拟数据确定的。此外，评估了纯液体OME n的剪切粘度，并将其与文献数据进行了比较。最后，CO的溶解度2中OME2，OME3和OME4使用文献模型预测CO 2和洛伦兹贝特洛组合规则。结果与文献中的实验数据非常吻合。
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