论文标题

使用字符串方法通过指数时间差异方案为VT闪存模型构建最小能量路径

Construction of a minimum energy path for the VT flash model by an exponential time differencing scheme with the string method

论文作者

Zhang, Yuze, Li, Yiteng, Zhang, Lei, Sun, Shuyu

论文摘要

相位平衡计算(也称为闪光计算)在石油和化学工业的各个方面都起着重要作用。自从米歇尔(Michelsen)于1982年提出了自己的里程碑研究以来,通过数十年的发展,当前对闪光计算的研究兴趣已从准确性转变为效率,但最终目标仍然集中在给定变量规范下的平衡阶段量和相位组成的估计上。但是,找到过渡路线及其相关的马鞍点通常有助于研究相变和分区的演变。在此过程中,在这项研究中,我们使用弦方法来找到具有彭 - 罗宾森(Peng-Robinson)状态方程的单组分VT闪存模型的最小能量路径和鞍点信息。由于系统具有很强的刚度,因此常见的普通微分方程求解器具有其局限性。为了克服这些问题,采用了Rosenbrock型指数时间差异方案来减少由研究系统的较高刚度引起的计算难度。与已发布的结果和实验数据相比,所提出的数值算法不仅显示出相平衡计算的良好可行性和准确性,而且还成功地计算了具有强刚度的单组分VT闪光灯模型的最小能量路径和鞍点。

Phase equilibrium calculation, also known as flash calculation, plays significant roles in various aspects of petroleum and chemical industries. Since Michelsen proposed his milestone studies in 1982, through several decades of development, the current research interest on flash calculation has been shifted from accuracy to efficiency, but the ultimate goal remains the same focusing on estimation of the equilibrium phase amounts and phase compositions under the given variable specification. However, finding the transition route and its related saddle points are very often helpful to study the evolution of phase change and partition. Motivated by this, in this study we apply the string method to find the minimum energy paths and saddle points information of a single-component VT flash model with the Peng-Robinson equation of state. As the system has strong stiffness, common ordinary differential equation solvers have their limitations. To overcome these issues, a Rosenbrock-type exponential time differencing scheme is employed to reduce the computational difficulty caused by the high stiffness of the investigated system. In comparison with the published results and experimental data, the proposed numerical algorithm not only shows good feasibility and accuracy on phase equilibrium calculation, but also successfully calculates the minimum energy path and and saddle point of the single-component VT flash model with strong stiffness.

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