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首页> 外文期刊>Fuel >Finding a suitable thermodynamic model and phase equilibria for hydrodeoxygenation reactions of methyl heptanoate
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Finding a suitable thermodynamic model and phase equilibria for hydrodeoxygenation reactions of methyl heptanoate

机译：寻找合适的庚二酸甲酯加氢脱氧反应的热力学模型和相平衡

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摘要

Replacement of fossil fuels with biomass-based components is of increasing public and scientific interest. Unfortunately, most biomass-based compounds contain oxygen and oxygen content must be diminished before use of the compounds as fuel. Removal is usually done catalytically, with hydrogen supplied to convert the oxygen to water. Hydrodeoxygenation (HDO) of biomass-based compounds is often studied with model compounds, and the system investigated here was methyl heptanoate + m-xylene. Modeling of the reaction kinetics requires that behavior of the reaction mixture as a function of reaction time must be described. A suitable thermodynamic model for non-ideal system at high pressure and temperature is needed, and this demands correct modeling of the solubility of hydrogen and the water of reaction. For validation of the thermodynamic models isothermal vapor-liquid equilibrium (VLE) for the methyl heptanoate + m-xylene system was measured at 398.15 K and 408.15 K with a circulation still. The experimental VLE exhibited slight negative deviation from Raoult's law. No azeotropic behavior was found. The experimental VLE results were correlated with the Wilson model with temperature-dependent parameters and used in testing of the SRK, original UNIFAC, UNIFAC-Dortmund, and PSRK predictive models. PSRK was preferred for further estimations. All VLE measurements passed the point consistency tests. Simulated reaction conditions for HDO of methyl heptanoate at the initial and final points were calculated to determine the effect of vapor-liquid equilibrium on the composition of reaction mixtures.
机译：用基于生物质的成分代替化石燃料具有越来越大的公众和科学兴趣。不幸的是，大多数基于生物质的化合物都含有氧气，在将这些化合物用作燃料之前必须减少氧气含量。脱除通常是催化进行的，提供氢气以将氧气转化为水。通常使用模型化合物研究基于生物质的化合物的加氢脱氧（HDO），此处研究的系统是庚酸甲酯+间二甲苯。反应动力学建模要求必须描述反应混合物随反应时间变化的行为。需要一种适用于高压和高温下非理想系统的热力学模型，这需要对氢和反应水的溶解度进行正确的建模。为了验证热力学模型，庚酸甲酯+间二甲苯系统的等温气液平衡（VLE）在398.15 K和408.15 K的条件下进行了循环蒸馏。实验性VLE与Raoult定律略有负偏差。未发现共沸行为。 VLE实验结果与带有温度相关参数的Wilson模型相关，并用于SRK，原始UNIFAC，UNIFAC-Dortmund和PSRK预测模型的测试。首选PSRK进行进一步估计。所有VLE测量都通过了点一致性测试。计算了庚酸甲酯在起点和终点的模拟反应条件，以确定气液平衡对反应混合物组成的影响。

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  • 来源
    《Fuel》 |2011年第11期|p.3315-3322|共8页
  • 作者

    Eeva-Maija Turpeinen; Erlin Sapei; Petri Uusi-Kyyny; Kari I. Keskinen; Outi A.I. Krause;

  • 作者单位

    Aalto University, School of Science and Technology, Department of Biotechnology and Chemical Technology, P.O. Box 16100, H-00076 Aalto, Finland;

    Aalto University, School of Science and Technology, Department of Biotechnology and Chemical Technology, P.O. Box 16100, H-00076 Aalto, Finland;

    Aalto University, School of Science and Technology, Department of Biotechnology and Chemical Technology, P.O. Box 16100, H-00076 Aalto, Finland;

    Aalto University, School of Science and Technology, Department of Biotechnology and Chemical Technology, P.O. Box 16100, H-00076 Aalto, Finland,Neste Jacobs Oy, P.O. Box 310, FI-06101 Porvoo, Finlandl;

    Aalto University, School of Science and Technology, Department of Biotechnology and Chemical Technology, P.O. Box 16100, H-00076 Aalto, Finland;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    vapor-liquid equilibrium (vle); psrk; hydrodeoxygenation (hdo); methyl heptanoate; m-xylene;

    机译：气液平衡（vle）;psrk;加氢脱氧（hdo）;庚酸甲酯间二甲苯;

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