An equation-based batch distillation simulation to evaluate the effect of multiplicities in thermodynamic activity coefficients

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2025-06-14 DOI:10.1016/j.fluid.2025.114465

Jennifer Werner , Jochen Schmid , Lorenz T. Biegler , Michael Bortz

引用次数: 0

Abstract

In this paper, we investigate the influence of multiplicities in activity coefficients on batch distillation processes. In order to do so, we develop a rigorous simulation of batch distillation processes based on the MESH equations. In particular, we propose a novel index reduction method to transform the original index-2 system into a well-posed differential-algebraic system of index 1. With the help of this simulation, we then explore whether the alternative NRTL parameters, which yield indistinguishable activity coefficients and VLE diagrams when compared to the reference data, can produce distinguishable profiles in dynamic simulations. As it turns out, this can happen in general and we explain the reasons behind the dynamic distinguishability.

Abstract Image

查看原文本刊更多论文

基于方程的间歇精馏模拟，以评估热力学活度系数多重性的影响

本文研究了活度系数的多样性对间歇精馏过程的影响。为了做到这一点，我们开发了基于MESH方程的间歇精馏过程的严格模拟。特别地，我们提出了一种新的指标约简方法，将原来的指标2系统转化为指标1的良定微分代数系统。在此模拟的帮助下，我们探讨了与参考数据相比，产生不可区分活度系数和VLE图的替代NRTL参数是否可以在动态模拟中产生可区分的剖面。事实证明，这种情况通常会发生，我们解释了动态可区分性背后的原因。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.