D.A. Liñán et al.

Computers and Chemical Engineering 180 (2024) 108501

Fig. 1. Hybrid arrangements for optimal flowsheet design aided with simulation software. A: sequential hybrid, B: nested hybrid, and C: parallel hybrid. DOF means
degrees of freedom.

simulation and Nonlinear Programming (NLP) optimization capabilities optimization with discrete variables fixed is used for each solution
is considered for modeling purposes. candidate in an inner loop. Although these memetic algorithms have
The available optimization strategies to solve the MINLP flowsheet demonstrated improvements in solution quality and computational
design problem are generally classified into deterministic and stochastic performance, they fail to guarantee local optimality for discrete DOF in
(Segovia-Hernández et al., 2015). Both deterministic and stochastic the inner loop. To address this issue, Kruber et al. (2021) and Skibor­
optimization techniques exhibit limitations when solving flowsheet owski et al. (2015) used GAMS to investigate the inclusion of both
optimization problems. Local optimization strategies highly depend on discrete and continuous DOF when evaluating solution candidates in the
the initialization of continuous and discrete decisions, due to “zero flow” inner loop. To avoid the rigorous solution of an MINLP for each solution
numerical issues (Liñán and Ricardez-Sandoval, 2023). Also, finding a candidate, Skiborowski et al. (2015) recommend a continuous refor­
global solution to non-convex problems is not guaranteed with local mulation of discrete variables such as feed locations and number of
solvers (Kronqvist et al., 2019). Conversely, traditional global deter­ stages, which approximates the solution of the MINLP as a series of
ministic MINLP methods may be computationally prohibitive when NLPs.
dealing with large-scale flowsheet design problems that consider Considering a simulation software to define the flowsheet design
continuous and discrete degrees of freedom (DOF) and rigorous optimization problem exhibits a few attractive features. For instance,
nonlinear models for multiple processing units (Franke, 2017; Kruber they do not require the explicit formulation of the model equations and
et al., 2021). Furthermore, the performance of both local and global they allow to modify the underlying property methods, e.g., test
deterministic solvers may be impacted by the level of detail of the different thermodynamic packages. Also, models embedded in chemical
process models and the formulation selected to represent the in­ engineering software can be applied to a wide range of flowsheets with
teractions between continuous and discrete variables, e.g., Big-M, multiple unit operations and degrees of freedom (DOF) while preserving
convex hull, etc (Liñán et al., 2020). In contrast, stochastic methods the robustness of the models, thanks to their readily available unit
that use randomized search strategies and exploration techniques that operation, thermodynamic, and physical property models. Nevertheless,
are not tied to specific model assumptions or simplifications. This makes a practical limitation of a simulation tool is the lack of integration be­
stochastic methods especially suitable to consider the simulation soft­ tween mathematical programming techniques and process simulators.
ware as a black box. Despite their advantages, black box stochastic ap­ Chemical engineering simulation software are typically able to perform
proaches have other limitations such as a large number of function local NLP optimizations; nonetheless, most simulation tools do not have
evaluations, which may result in slow convergence, or refined param­ MINLP optimization capabilities (Franke, 2017; Hernández-Pérez et al.,
eter tuning to achieve optimal performance (Costa and Bagajewicz, 2020; Javaloyes-Antón et al., 2022). This hinders the application of
2019). To partially address these issues, previous works have suggested hybrid algorithms that rely on MINLP optimization to flowsheet design
different arrangements of hybrid deterministic-stochastic algorithms optimization with simulation software. For instance, the nested hybrid
that counterbalance the benefits and drawbacks of each strategy. The algorithm proposed by Skiborowski et al. (2015) relies on the contin­
hybrid strategies that are currently available for optimal flowsheet uous reformulation of a MINLP problem; however, traditional simula­
design aided with simulation software are shown in Fig. 1A and B, as tion tools do not allow the continuous reformulation of discrete
explained below. decisions within their corresponding NLP optimizer. To the authors’
The simplest hybrid deterministic-stochastic technique consists of knowledge, a hybrid deterministic-stochastic algorithm that can guar­
applying these techniques sequentially (Fig. 1A), where stochastic antee local optimality for both discrete and continuous DOF is not
optimization is used first, and the best solution found is further refined currently available to optimize the process design using chemical engi­
using a deterministic optimization solver, see e.g., Srinivas and Ran­ neering simulation software.
gaiah (2006), Munawar and Gudi (2005), Staudt and Soares (2009), This work aims to propose a new hybrid stochastic-deterministic
Chia et al. (2021), and Herrera Velázquez et al. (2022). Given that there algorithm to optimize the design of chemical process flowsheets
is no iterative interaction between the deterministic and the stochastic involving a mixture of continuous and ordered discrete decisions1,
step, the performance of neither of the algorithms improves. Moreover, which is a common characteristic in chemical engineering applications.
this sequential methodology would fail at providing local optimality Examples of ordered discrete decisions include selecting the number of
guarantees in flowsheet optimization problems implemented within a stages in multi-effect evaporator sequences (Hong et al., 2019), number
commercial simulator without MINLP capabilities. More advanced of reactors connected in series or parallel (Zhang et al., 2018), or the
strategies hybridize stochastic and deterministic strategies in a nested number of trays and location of interconnecting streams in separation
fashion (Fig. 1B), by keeping the stochastic method in an outer loop and
the deterministic strategy in an inner loop, see e.g., Urselmann et al.
(2011a, 2011b, 2016) , Zhou et al. (2017), Gómez et al. (2006), and 1
We refer to ordered discrete decisions instead of integer decisions, given
Holtbruegge et al. (2015). Most of those works implement a memetic
that, depending on the problem formulation, a reformulation step may be
algorithm, i.e., an evolutionary algorithm that optimizes the discrete (or needed to identify these ordered structures (Liñán and Ricardez-Sandoval,
a mix of discrete and continuous) DOF in an outer loop, while NLP 2023).