Abstract

A software package consisting of the TETRAN-PRO and the COND-KINET-1 proprietary computer codes, as well as computational methods and models they are based on, is described. The TETRAN-PRO code calculates the composition and thermodynamic properties of a multicomponent reacting system under thermodynamic equilibrium conditions, including products of combustion or pyrolysis of organic and composite fuels. The difference of this code from similar ones is the use of the method of prevailing components, which is most effective as to convergence, computation time, and the range of parameters used. The code includes the necessary database of the original thermodynamic properties for 3000 individual substances. The TETRAN-PRO code’s capabilities are demonstrated by the results from calculation of mercury vapors' conversion in the combustion products of Kuznetsk and Berezovo coals. The COND-KINET-1 calculates the parameters of a condensation aerosol formed during the bulk condensation in a vapor-gas mixture flow. The process is described with a system of moment equations for the droplet size distribution function, which is closed by the equations of momentum and energy. A comprehensive approach, thermodynamic and kinetic, has been formulated to the description of the bulk condensation in multicomponent reacting systems based on the TETRAN-PRO and COND-KINET-1 codes. The approach’s capabilities are demonstrated by the example of numerically simulating the formation of environmentally dangerous submicron particles in burning coals according to the condensation mechanism. Data on the concentration and size distribution of the generated particles are obtained. The predicted data on the fractional composition of particles are compared with the experiment.

中文翻译：

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用于模拟工作流体的物理化学过程和性质的软件包

摘要

描述了一个由TETRAN-PRO和COND-KINET-1专有计算机代码组成的软件包，以及它们所基于的计算方法和模型。TETRAN-PRO代码在热力学平衡条件下计算多组分反应系统的组成和热力学性质，包括有机和复合燃料的燃烧或热解产物。该代码与相似代码的不同之处在于，使用了主要组件的方法，这对于收敛，计算时间和所用参数的范围最为有效。该代码包括3000种单独物质的原始热力学性质的必要数据库。TETRAN-PRO代码的功能通过计算汞蒸气的结果来证明 库兹涅茨克和别列佐沃煤炭燃烧产物的转化。COND-KINET-1计算在蒸汽-气体混合物流中大体积冷凝过程中形成的冷凝气溶胶的参数。用用于液滴尺寸分布函数的矩方程组描述了该过程，该方程由动量和能量方程封闭。已经基于TETRAN-PRO和COND-KINET-1编码制定了一种综合的方法（热力学和动力学）来描述多组分反应系统中的本体冷凝。该方法的功能通过根据冷凝机理对燃烧煤中对环境有害的亚微米颗粒的形成进行数值模拟的示例来证明。获得有关所产生颗粒的浓度和尺寸分布的数据。