Dynamic optimization of dissipative PDE systems using nonlinear order reduction

This article presents computationally efficient methods for the solution of dynamic constraint optimization problems arising in the context of spatially distributed processes governed by highly dissipative nonlinear partial differential equations (PDEs). The methods are based on spatial discretization using the method of weighted residuals with spatially global basis functions (i.e., functions that cover the entire domain of definition of the process and satisfy the boundary conditions). More specifically, we perform spatial discretization of the optimization problems using the method of weighted residuals with analytical or empirical (obtained via Karhunen-Loève expansion) eigenfunctions as basis functions, and combination of the method of weighted residuals with approximate inertial manifolds. The proposed methods account for the fact that the dominant dynamics of highly dissipative PDE systems are low dimensional in nature and lead to approximate optimization problems that are of significantly lower order compared to the ones obtained from spatial discretization using finite-difference and finite-element techniques, and thus, they can be solved with significantly smaller computational demand. The resulting dynamic nonlinear programs include equality constraints that constitute a low-order system of coupled ordinary differential equations and algebraic equations, which can then be solved with combination of standard temporal discretization and nonlinear programming techniques. We employ backward finite differences (implicit Euler) to perform temporal discretization and solve the nonlinear programs resulting from temporal and spatial discretization using reduced gradient techniques (MINOS). We use two representative examples of dissipative PDEs, a diffusion-reaction process with constant and spatially varying coefficients, and the Kuramoto-Sivashinsky equation, a model that describes incipient instabilities in a variety of physical and chemical systems, to demonstrate the implementation and evaluate the effectiveness of the proposed optimization algorithms.     

Temporal clustering for order reduction of nonlinear parabolic PDE systems with time‐dependent spatial domains: Application to a hydraulic fracturing process

A temporally‐local model order‐reduction technique for nonlinear parabolic partial differential equation (PDE) systems with time‐dependent spatial domains is presented. In lieu of approximating the solution of interest using global (with respect to the time domain) empirical eigenfunctions, low‐dimensional models are derived by constructing appropriate temporally‐local eigenfunctions. Within this context, first of all, the time domain is partitioned into multiple clusters (i.e., subdomains) by using the framework known as global optimum search. This approach, a variant of Generalized Benders Decomposition, formulates clustering as a Mixed‐Integer Nonlinear Programming problem and involves the iterative solution of a Linear Programming problem (primal problem) and a Mixed‐Integer Linear Programming problem (master problem). Following the cluster generation, local (with respect to time) eigenfunctions are constructed by applying the proper orthogonal decomposition method to the snapshots contained within each cluster. Then, the Galerkin's projection method is employed to derive low‐dimensional ordinary differential equation (ODE) systems for each cluster. The local ODE systems are subsequently used to compute approximate solutions to the original PDE system. The proposed local model order‐reduction technique is applied to a hydraulic fracturing process described by a nonlinear parabolic PDE system with the time‐dependent spatial domain. It is shown to be more accurate and computationally efficient in approximating the original nonlinear system with fewer eigenfunctions, compared to the model order‐reduction technique with temporally‐global eigenfunctions. © 2017 American Institute of Chemical Engineers AIChE J, 63: 3818–3831, 2017     

Predictive control of transport-reaction processes

This work focuses on the development of computationally efficient predictive control algorithms for nonlinear parabolic and hyperbolic PDEs with state and control constraints arising in the context of transport-reaction processes. We first consider a diffusion-reaction process described by a nonlinear parabolic PDE and address the problem of stabilization of an unstable steady-state subject to input and state constraints. Galerkin’s method is used to derive finite-dimensional systems that capture the dominant dynamics of the parabolic PDE, which are subsequently used for controller design. Various model predictive control (MPC) formulations are constructed on the basis of the finite dimensional approximations and are demonstrated, through simulation, to achieve the control objectives. We then consider a convection-reaction process example described by a set of hyperbolic PDEs and address the problem of stabilization of the desired steady-state subject to input and state constraints, in the presence of disturbances. An easily implementable predictive controller based on a finite dimensional approximation of the PDE obtained by the finite difference method is derived and demonstrated, via simulation, to achieve the control objective.     

Order‐reduction of parabolic PDEs with time‐varying domain using empirical eigenfunctions

A novel methodology for the order‐reduction of parabolic partial differential equation (PDE) systems with time‐varying domain is explored. In this method, a mapping functional is obtained, which relates the time‐evolution of the solution of a parabolic PDE with time‐varying domain to a fixed reference domain, while preserving space invariant properties of the initial solution ensemble. Subsequently, the Karhunen–Loève decomposition is applied to the solution ensemble on fixed spatial domain resulting in a set of optimal eigenfunctions. Further, the low dimensional set of empirical eigenfunctions is mapped on the original time‐varying domain by an appropriate mapping, resulting in the basis for the construction of the reduced‐order model of the parabolic PDE system with time‐varying domain. This methodology is used in three representative cases, one‐ and two‐dimensional (1‐D and 2‐D) models of nonlinear reaction‐diffusion systems with analytically defined domain evolutions, and the 2‐D model of the Czochralski crystal growth process with nontrivial geometry. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4142–4150, 2013     

Modelling temperature dynamics of the SAGD process in an oil reservoir by the discovery of parametric partial differential equations

Many chemical and industrial processes are complex, and the dynamics of such processes cannot be explained using a partial differential equation (PDE) or a system of PDEs with constant coefficients. Parametric PDEs, that is, PDEs with their coefficients varying across time or space, are utilized for this purpose. The non-availability of data at all spatial locations and partially available process knowledge add to the complexity of modelling such processes. This paper proposes a framework to discover parametric PDEs using data-driven and hybrid modelling approaches with the temperature dynamics of steam-assisted gravity drainage (SAGD) process in an oil reservoir as the system under study. We utilize an ensemble of 200 realizations of the temperature dynamics generated using the variogram for the PDE discovery. Permeability, which is one of the oil reservoir's petrophysical properties, is used to develop the hybrid models. We infer that utilizing partial process knowledge aids in improving the model's accuracy.     

Dynamic output feedback covariance control of stochastic dissipative partial differential equations

In this work, we develop a method for dynamic output feedback covariance control of the state covariance of linear dissipative stochastic partial differential equations (PDEs) using spatially distributed control actuation and sensing with noise. Such stochastic PDEs arise naturally in the modeling of surface height profile evolution in thin film growth and sputtering processes. We begin with the formulation of the stochastic PDE into a system of infinite stochastic ordinary differential equations (ODEs) by using modal decomposition. A finite-dimensional approximation is then obtained to capture the dominant mode contribution to the surface roughness profile (i.e., the covariance of the surface height profile). Subsequently, a state feedback controller and a Kalman-Bucy filter are designed on the basis of the finite-dimensional approximation. The dynamic output feedback covariance controller is subsequently obtained by combining the state feedback controller and the state estimator. The steady-state expected surface covariance under the dynamic output feedback controller is then estimated on the basis of the closed-loop finite-dimensional system. An analysis is performed to obtain a theoretical estimate of the expected surface covariance of the closed-loop infinite-dimensional system. Applications of the linear dynamic output feedback controller to both the linearized and the nonlinear stochastic Kuramoto-Sivashinsky equations (KSEs) are presented. Finally, nonlinear state feedback controller and nonlinear output feedback controller designs are also presented and applied to the nonlinear stochastic KSE.     

Predictive control of transport-reaction processes

This work focuses on the development of computationally efficient predictive control algorithms for nonlinear parabolic and hyperbolic PDEs with state and control constraints arising in the context of transport-reaction processes. We first consider a diffusion-reaction process described by a nonlinear parabolic PDE and address the problem of stabilization of an unstable steady-state subject to input and state constraints. Galerkin’s method is used to derive finite-dimensional systems that capture the dominant dynamics of the parabolic PDE, which are subsequently used for controller design. Various model predictive control (MPC) formulations are constructed on the basis of the finite dimensional approximations and are demonstrated, through simulation, to achieve the control objectives. We then consider a convection-reaction process example described by a set of hyperbolic PDEs and address the problem of stabilization of the desired steady-state subject to input and state constraints, in the presence of disturbances. An easily implementable predictive controller based on a finite dimensional approximation of the PDE obtained by the finite difference method is derived and demonstrated, via simulation, to achieve the control objective.     

Optimal control of diffusion-convection-reaction processes using reduced-order models

Two approaches for optimal control of diffusion-convection-reaction processes based on reduced-order models are presented. The approaches differ in the way spatial discretization is carried out to compute a reduced-order model suitable for controller design. In the first approach, the partial differential equation (PDE) that describes the process is first discretized in space and time using the finite difference method to derive a large number of recursive algebraic equations, which are written in the form of a discrete-time state-space model with sparse state, input and output matrices. Snapshots based on this high-dimensional state-space model are generated to calculate empirical eigenfunctions using proper orthogonal decomposition. The Galerkin projection with the computed empirical eigenfunctions as basis functions is then directly applied to the high-dimensional state-space model to derive a reduced-order model. In the second approach, a continuous-time finite-dimensional state-space model is constructed directly from the PDE through application of orthogonal collocation on finite elements in the spatial domain. The dimension of the derived state-space model can be further reduced using standard model reduction techniques. In both cases, optimal controllers are designed based on the low-order state-space models using discrete-time and continuous-time linear quadratic regulator (LQR) techniques. The effectiveness of the proposed methods are illustrated through applications to a diffusion-convection process and a diffusion-convection-reaction process.     

Low dimensional modeling of turbulent thermal convection

The Karhunen-Loeve decomposition is used to obtain a low dimensional model describing the dynamics of turbulent thermal convection in a finite box. The Karhunen-Loeve decomposition is a procedure for decomposing a stochastic field in an optimal way such that the stochastic field can be represented with a minimum number of degree of freedom. Numerical data for the turbulent thermal convection, generated by a pseudo-spectral method for the case of Pr = 0.72 and aspect ratio = 2, are processed by means of Karhunen-Loeve decomposition to yield a set of empirical eigenfunctions. A Galerkin procedure employing this set of empirical eigenfunctions reduces the Boussinesq equation to a small number of ordinary differential equations. This low dimensional model obtained from numerical data at the reference Rayleigh number of 70 times the critical Rayleigh number is found to predict turbulent convection reasonably well over a range of Rayleigh numbers around the reference value.     

Feedback control of hyperbolic distributed parameter systems

Hyperbolic distributed parameter systems (DPS) represent a large number of industrial processes with spatially nonuniform operating variable profiles. Research has been conducted to develop high-performance control strategies for these systems by exploiting their high-fidelity models. In this paper, a feedback control method that yields improved performance is proposed for DPS modelled by first-order hyperbolic partial differential equations (PDEs) using the method of characteristics. Simulation results show that this method can provide effective control for the systems modelled by a scalar PDE as well as a system of PDEs. Further, it can efficiently compensate the effect of model-plant mismatch and effectively reject the disturbances.     

Low‐order optimal regulation of parabolic PDEs with time‐dependent domain

Observer and optimal boundary control design for the objective of output tracking of a linear distributed parameter system given by a two‐dimensional (2‐D) parabolic partial differential equation with time‐varying domain is realized in this work. The transformation of boundary actuation to distributed control setting allows to represent the system's model in a standard evolutionary form. By exploring dynamical model evolution and generating data, a set of time‐varying empirical eigenfunctions that capture the dominant dynamics of the distributed system is found. This basis is used in Galerkin's method to accurately represent the distributed system as a finite‐dimensional plant in terms of a linear time‐varying system. This reduced‐order model enables synthesis of a linear optimal output tracking controller, as well as design of a state observer. Finally, numerical results are prepared for the optimal output tracking of a 2‐D model of the temperature distribution in Czochralski crystal growth process which has nontrivial geometry. © 2014 American Institute of Chemical Engineers AIChE J, 61: 494–502, 2015     

Predictive control of parabolic PDEs with boundary control actuation

This work focuses on predictive control of linear parabolic partial differential equations (PDEs) with boundary control actuation subject to input and state constraints. Under the assumption that measurements of the PDE state are available, various finite-dimensional and infinite-dimensional predictive control formulations are presented and their ability to enforce stability and constraint satisfaction in the infinite-dimensional closed-loop system is analyzed. A numerical example of a linear parabolic PDE with unstable steady state and flux boundary control subject to state and control constraints is used to demonstrate the implementation and effectiveness of the predictive controllers.     

Guaranteed cost distributed fuzzy observer‐based control for a class of nonlinear spatially distributed processes

The guaranteed cost distributed fuzzy (GCDF) observer‐based control design is proposed for a class of nonlinear spatially distributed processes described by first‐order hyperbolic partial differential equations (PDEs). Initially, a T–S fuzzy hyperbolic PDE model is proposed to accurately represent the nonlinear PDE system. Then, based on the fuzzy PDE model, the GCDF observer‐based control design is developed in terms of a set of space‐dependent linear matrix inequalities. In the proposed control scheme, a distributed fuzzy observer is used to estimate the state of the PDE system. The designed fuzzy controller can not only ensure the exponential stability of the closed‐loop PDE system but also provide an upper bound of quadratic cost function. Moreover, a suboptimal fuzzy control design is addressed in the sense of minimizing an upper bound of the cost function. The finite difference method in space and the existing linear matrix inequality optimization techniques are used to approximately solve the suboptimal control design problem. Finally, the proposed design method is applied to the control of a nonisothermal plug‐flow reactor. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2366–2378, 2013     

Development of Phosphodiesterase–Protein-Kinase Complexes as Novel Targets for Discovery of Inhibitors with Enhanced Specificity

Phosphodiesterases (PDEs) hydrolyze cyclic nucleotides to modulate multiple signaling events in cells. PDEs are recognized to actively associate with cyclic nucleotide receptors (protein kinases, PKs) in larger macromolecular assemblies referred to as signalosomes. Complexation of PDEs with PKs generates an expanded active site that enhances PDE activity. This facilitates signalosome-associated PDEs to preferentially catalyze active hydrolysis of cyclic nucleotides bound to PKs and aid in signal termination. PDEs are important drug targets, and current strategies for inhibitor discovery are based entirely on targeting conserved PDE catalytic domains. This often results in inhibitors with cross-reactivity amongst closely related PDEs and attendant unwanted side effects. Here, our approach targeted PDE–PK complexes as they would occur in signalosomes, thereby offering greater specificity. Our developed fluorescence polarization assay was adapted to identify inhibitors that block cyclic nucleotide pockets in PDE–PK complexes in one mode and disrupt protein-protein interactions between PDEs and PKs in a second mode. We tested this approach with three different systems—cAMP-specific PDE8–PKAR, cGMP-specific PDE5–PKG, and dual-specificity RegA–R_D complexes—and ranked inhibitors according to their inhibition potency. Targeting PDE–PK complexes offers biochemical tools for describing the exquisite specificity of cyclic nucleotide signaling networks in cells.     

Temperature distribution reconstruction in Czochralski crystal growth process

A mechanical geometric crystal growth model is developed to describe the crystal length and radius evolution. The crystal radius regulation is achieved by feedback linearization and accounts for parametric uncertainty in the crystal growth rate. The associated parabolic partial differential equation (PDE) model of heat conduction is considered over the time‐varying crystal domain and coupled with crystal growth dynamics. An appropriately defined infinite‐dimensional representation of the thermal evolution is derived considering slow time‐varying process effects. The computational framework of the Galerkin's method is used for parabolic PDE order reduction and observer synthesis for temperature distribution reconstruction over the entire crystal domain. It is shown that the proposed observer can be utilized to reconstruct temperature distribution from boundary temperature measurements. The developed observer is implemented on the finite‐element model of the process and demonstrates that despite parametric and geometric uncertainties present in the model, the temperature distribution is reconstructed with the high accuracy. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2839–2852, 2014     

The Complexity and Multiplicity of the Specific cAMP Phosphodiesterase Family: PDE4, Open New Adapted Therapeutic Approaches

Cyclic nucleotides (cAMP, cGMP) play a major role in normal and pathologic signaling. Beyond receptors, cyclic nucleotide phosphodiesterases; (PDEs) rapidly convert the cyclic nucleotide in its respective 5′-nucleotide to control intracellular cAMP and/or cGMP levels to maintain a normal physiological state. However, in many pathologies, dysregulations of various PDEs (PDE1-PDE11) contribute mainly to organs and tissue failures related to uncontrolled phosphorylation cascade. Among these, PDE4 represents the greatest family, since it is constituted by 4 genes with multiple variants differently distributed at tissue, cellular and subcellular levels, allowing different fine-tuned regulations. Since the 1980s, pharmaceutical companies have developed PDE4 inhibitors (PDE4-I) to overcome cardiovascular diseases. Since, they have encountered many undesired problems, (emesis), they focused their research on other PDEs. Today, increases in the knowledge of complex PDE4 regulations in various tissues and pathologies, and the evolution in drug design, resulted in a renewal of PDE4-I development. The present review describes the recent PDE4-I development targeting cardiovascular diseases, obesity, diabetes, ulcerative colitis, and Crohn’s disease, malignancies, fatty liver disease, osteoporosis, depression, as well as COVID-19. Today, the direct therapeutic approach of PDE4 is extended by developing allosteric inhibitors and protein/protein interactions allowing to act on the PDE interactome.