标题： 用于具有任意数量组分和任意聚集状态的化学系统 T, p 闪蒸计算的凸包络方法 显示英文标题

标题： Convex envelope method for T, p flash calculations for chemical systems with an arbitrary number of components and arbitrary aggregate states

摘要： T, p闪蒸计算确定在相平衡下固定温度和压力时的相数及其组成。它们对于化学过程模拟和优化至关重要。凸包方法（CEM）是一种现有方法，它利用切平面准则来确定任意数量组分的化学系统的液相平衡，而无需事先提供相数。本工作将CEM扩展以包括气相和固相。因此，可以计算给定系统在任意数量组分和相数下的整个组成空间的相平衡。CEM的结果展示了最多四个组分的各种气-液和固-液相平衡示例。我们展示了如何使用CEM进行gE模型的参数拟合。作为展望，我们演示了如何将CEM与基于机器学习的性质预测工具结合，以构建相平衡。 显示英文摘要

摘要： T, p flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method (CEM) is an existing approach that employs the tangent plane criterion to determine liquid phase equilibria for chemical systems with an arbitrary number of components without providing the number of phases beforehand. This work extends the CEM to include also vapor and solid phases. Thus, any phase equilibrium of a given system with an arbitrary number of components and phases can be calculated over the whole composition space. The CEM results are presented for various vapor-liquid and solid-liquid phase equilibria examples of up to four components. We show how the CEM can be used for parameter fitting of gE-models. As an outlook, we demonstrate how the CEM can be combined with a machine learning-based tool for property prediction to construct phase equilibria.