D.A. Liñán et al.

Computers and Chemical Engineering 180 (2024) 108501

sequences (Ma et al., 2021). While previous works hybridize determin­ 2. Problem statement
istic and stochastic algorithms in sequential and nested arrangements
(Fig. 1A and B), the present work proposes a parallel configuration to This work considers the optimization problem presented in Eq. (1),
perform the hybridization, i.e., the stochastic algorithm runs in one which involves the minimization of an objective function (f), e.g.,
processor whereas the deterministic strategy runs in an alternate pro­ minimize capital and operating costs. Vector of variables x ∈ Rnx . rep­
cessor (Fig. 1C). The proposed hybrid algorithm combines a stochastic resents the continuous DOF of the problem, e.g., output flow specifica­
method (SM) with a deterministic optimization algorithm that is based tions, equipment sizes, energy requirements, among others. Variables in
on the previously developed deterministic Discrete-Steepest Descent y ∈ Zny . are the discrete DOF of the problem, i.e., a given combination of
Algorithm (DSDA) (Liñán et al., 2021, 2020). A new version of the y completely specifies structural decisions of the flowsheet such as
traditional DSDA that integrates this method with a variable bounding number of sequential/parallel units, feed locations, location of inter­
(VB) strategy that iteratively generates tighter search bounds and avoids connecting flows, etc. There are other continuous variables that are
convergence failures is presented herein. A key feature of this deter­ handled internally by the simulator. Among these, variables in vector
ministic algorithm is its capability to optimize discrete DOF within z ∈ Rnz . are the outputs of interest among the internally managed vari­
flowsheet simulation software. This capability eliminates the need to ables, e.g., output flows and compositions that are not specified by the
rely solely on a SM for optimizing discrete decisions. Rather than user.
focusing on the comparison of different hybrid strategies, this work
minf (x, y, z)
highlights the performance of the proposed parallel-hybrid strategy x,y,z
s.t. (1)
against a pure SM. The utilization of pure SMs, specifically the Differ­
xL ≤ x ≤ xU , yL ≤ y ≤ yU , g(x, y, z) ≤ 0, [x, y] ∈ Ω
ential Evolution with Tabu List (DETL), has undergone extensive testing
in solving highly nonlinear problems characterized by a large number of Different types of constraints are considered, including bounds on
equations, which include features such as discontinuous and the decision variables (xL ≤ x ≤ xU , yL ≤ y ≤ yU ), constraints with a
multi-objective functions (Contreras-Zarazúa et al., 2022; known mathematical expression (g(x, y, z) ≤ 0) and the constraints
González-Navarrete et al., 2022; Rangaiah, 2008; Rangaiah et al., 2020; handled internally by black-box simulations ([x, y] ∈ Ω). The upper (su­
Romero-García et al., 2022; Sánchez-Ramírez et al., 2022; Wang et al., perscript U) and lower (superscript L) bounds for continuous and
2020; Wang and Rangaiah, 2017). SMs have proven to be efficient at discrete DOF are denoted by xL ,xU and yL , yU respectively. Given that one
finding good quality solutions, thanks to their convergence proofs to a of the key features of the proposed hybrid algorithm is the iterative
global optimum in infinite time (Liberti and Kucherenko, 2005; Zie­ refinement of these bounds, their values will be updated throughout the
linski and Laur, 2008). Nonetheless, the computational effort required iterative solution of optimization problems. Thus, bounds xL,0 , xU,0 , yL,0
by these methods is often significant and is still an open challenge. This and yU,0 will be referred to as the user-defined bounds of the problem,
bottleneck has prompted the exploration of a parallel-hybrid method­ which impose limits over the iteratively refined algorithmic bounds as
ology, conceived with the objective of tackling the existing computa­ follows: yL,0 ≤ yL ≤ y ≤ yU ≤ yU,0 and xL,0 ≤ xL ≤ x ≤ xU ≤ xU,0 . Vector of
tional time limitations. By reducing computational time, the proposed constraints g includes those design requirements that are specified by
parallel-hybrid approach aims to make SMs more accessible and appli­ the user, e.g., product compositions. Other constraints are handled
cable in real-world scenarios. The key novelties of the proposed hybrid internally by the simulator, and these are represented through set Ω.
algorithm are summarized as follows: These constraints include mass and energy balances, equilibrium re­
lationships and thermodynamic models, reaction rates, etc. Set Ω is
• The proposed hybrid algorithm is the first methodology that executes therefore defined as those combinations in x and y that guarantee
a deterministic algorithm and a stochastic algorithm in parallel, convergence of all the constraints within the simulator. Throughout this
which is a feature that has not been exploited by the available hybrid work, it is assumed that objective function f is single-objective function
strategies for optimal design of process flowsheets that makes use of that is bounded from below, and that the effective domain of f is
chemical process simulators. This ultimately leads to solutions that nonempty. Also, functions f and g are assumed to be twice differentiable
satisfy local optimality for both discrete and continuous DOF, i.e., with respect to the continuous variables. Concerning the structure of the
concepts from discrete convex analysis (Murota, 2003) are used to DOF, the only requirement is that variables y must be ordered, which is a
verify the local optimality of discrete DOF, while the local optimality coon feature in process flowsheets such as sequences of intensified
requirement of continuous variables is assessed by an NLP solver. distillation systems, reactor networks, multi-effect evaporator se­
These optimality criteria are not guaranteed by the available meth­ quences, among others.
odologies for flowsheet design available in the literature. The solution strategy developed in this study aims to handle prob­
• The DSDA-VB is developed as a deterministic MINLP algorithm in­ lems involving multiple interconnected units in a flowsheet, with high
tegrated within the proposed hybrid method. This results in the first dimensionality in the discrete (y) and continuous (x) DOF. This work
application of a DSDA-based algorithm to optimize problems emphasizes the application of the proposed strategy to process optimi­
involving flowsheet simulators. The proposed DSDA-VB strategy al­ zation with flowsheet simulators using rigorous process models, thanks
lows to iteratively update the search region explored by the SM. The to the flexibility process simulators offer to include multiple operation
VB strategy also provides adequate variable bounds when the NLP units in a simulation, i.e., their readily available unit operations, non-
solver used by DSDA-VB is prone to convergence failure, which is a ideal thermodynamic and physical property models allow to simulate
common situation in process flowsheet simulation software. processes with multiple interconnected unit operations. Nevertheless,
the hybrid algorithm proposed in this work could also be applied in the
This study is organized as follows: Section 2 presents a general context of optimization modeling languages, e.g., GAMS or Pyomo,
description of the optimization problem addressed in this work. Section although these would require the users to build their own first-principles
3 describes the working principle of the SM and DSDA algorithms. This process models.
section also introduces the proposed hybrid algorithm and the DSDA-VB
strategy. Section 4 illustrates the main features of the proposed method 3. Mathematical framework
using a thermally coupled system and a sequence of reactive, extractive,
and traditional distillation columns as case studies. Concluding remarks The approach proposed in this work to solve problem (1) is a hybrid
and future areas of research are outlined in Section 5. deterministic-stochastic algorithm that combines an SM with the herein
proposed DSDA-VB strategy. An overview of stochastic and