RBDOPT: a general-purpose object-oriented module for distributed campaign optimization of reactive batch distillation

Esterification of lactic acid with n-butanol may be performed to synthesize n-butyl lactate or to recover lactic acid from its aqueous solution. In the present work, the reaction is performed in the presence of cation-exchange resins as a catalyst. Kinetic parameters like activation energy and the rate constants are estimated using the pseudohomogeneous model. The applicability of reactive distillation for this reaction is evaluated through experiments using batch and continuous reactive distillation techniques. An equilibrium stage model is formulated, and simulation results are compared with the experimental results. Further, the effects of operating parameters like feed mole ratio, catalyst loading, and boilup rate are evaluated on the conversion of lactic acid in batch reactive distillation. Experimental results of continuous reactive distillation are compared with the simulation results observed using the Aspen plus process simulator. Effects of operating variables were studied with the help of the e...

Driving Force Based Design and Control Performance Analysis of Reactive Distillation Columns

Dynamic modeling and simulation of reactive batch distillation

ALAMBIC - A SOFTWARE PACKAGE FOR OPTIMISING DESIGN AND OPERATION OF BATCH DISTILLATION COLUMNS

This paper aims to present the feasibility of conducting the transesterification of propylene glycol ether (PM) with methyl acetate (MeAc) in a reactive distillation (RD) column to improve the reaction conversion. The essential thermodynamic and reaction kinetic data of the reaction system were measured for the feasibility study. There is only one azeotrope, MeAc–MeOH, in the reaction system, and the NRTL model could describe well the thermodynamic behavior of this system. The transesterification of PM with MeAc is an endothermic reaction with activation energy E = 55.704 kJ·mol–1. The feasibility was analyzed by residue curve maps (RCM), showing that full conversion of PM could be realized by RD with a mole ratio of MeAc–PM larger than 2.882. The intensification effect was experimentally verified in a batch RD column. Finally, some important parameters are given through the conceptual design to develop a continuous RD column for the transesterification of PM with MeAc.

In this paper, design of a complete reactive distillation (RD) system has been developed. The reactive distillation system in the study is the production of ethyl acetate (EtAc) via esterification of acetic acid (HAc) with ethanol (EtOH) using sulphuric acid as homogeneous catalyst. A suitable NRTL model parameter set for calculating of liquid activity coefficients has been established with excellent prediction of the compositions and temperatures for the four azeotropes in this system. In the VLE calculations, vapor association of acetic acid due to dimerization has also been considered. A reactive distillation column with an overhead decanter can be designed to achieve over 93 wt% of ethyl acetate composition at organic phase top product stream while the bottom product stream is designed to be rich in acetic acid so that it can be recycled and mixed with fresh acid make-up stream to serve as acid feed to the reactive distillation column. Since the purity of the optimum top organic product is still not good enough for the ethyl acetate product specification in industry, an additional column is designed to purify the ethyl acetate product of the reactive distillation column to over 99.5 wt%. The top draw of the second column will be recycled back to the decanter. In summary, the overall optimum design of this ethyl acetate reactive distillation system includes two columns (including the reactive distillation column and the second column), one decanter, and two recycle streams. The optimum operating condition of the overall system will also be studied to minimize the total operating cost of the overall system while meeting product specifications.

The hybrid process integreating chemical reaction with the distillation column has been increasingly received much interest in many industries because it has many advantages. The optimization tehnique is applied with a batch reactive distillation for increased efficency of the production system such as increased products, decreased raw material, reduced waste and reduced energy consumption. In many past year, the energy consumption is not be considered in the optimization process with a batch reactive distillation column leading to increased cost operation and the distillated product with only 80% maximum by mole of the ethyl acetate. Thus, this work presents the optimization of a bath reactive distillation column by operating constant heat duty for 16 hr. The aims of optimization are to compute the optimal reflux ratio and the heat duty in order to obtain the maximization amount of ethyl acetate by saving heat energy consumption subject to 90% of product purty and fixed bath time. The number of time interval, the objective function and the number of decision variable are the factors affecting the amout of desired product and the energy comsumption. The amount of the desired product increases and the profit increases whereas the energy consumption decreases when anumber or intervals increase. In addition, the maximum product and minimum heat duty problem by manipulating reflux ratio and heat duty for 8 intervals uses the minimum of energy consumption per amount of desired product whereas the maximum product by manipulating heat duty for 16 intervas acheives the maximum amount of desired product.

The optimal operation problem of a reactive batch distillation column is solved for various types of models and also for different objective functions. As the base case a detailed model, including a dynamic energy balance, is developed for the process producing ethyl acetate. The reflux ratio and the heat duty are selected as the variables to be optimized and are assumed to be piecewise constant. First, the effect of the number of piecewise constant time periods on the value of the objective function is investigated. The result indicates that the performance is considerably improved with an increase in the number of time periods. The optimization results, evaluating the effect of the reaction on the trays, show that, compared with the case where the reaction occurs only in the reboiler, the reaction of the trays sometimes has a negative impact on the progress of the reaction. The results obtained from the models of different preciseness show that the assumptions of an algebraic energy balance sometimes overestimate the performance of the column. The effects of the holdup dynamics, the type of objective function, and the non-ideality of the VLE model are also discussed by comparing various optimization results.

This paper proposes notions and a tool for passivity properties of non-homogeneous switched Differential Algebraic Equation (DAE) systems and their relationships with stability and control design. Motivated by the lack of results on input-output analysis (such as passivity) for switched DAE systems and their interconnections, we propose to model non-homogeneous switched DAE systems as a class of hybrid systems, modeled here as hybrid DAE systems with linear flows. Passivity and its variations are defined for switched DAE systems and methods relying on storage functions are proposed. The main contributions of this paper are: 1) passivity and detectability concepts for switched DAE systems, 2) links of the aforementioned passivity and detectability properties to stabilization via static output-feedback. Our results are illustrated in a power system, namely, the DC-DC boost converter, whose model involves DAEs and requires feedback control.

Integrated batch reactive distillation column configurations for optimal synthesis of methyl lactate

Index-analysis for a method of lines discretising multirate partial differential algebraic equations

This paper proposes the implementation of dynamic power systems as a system of differential algebraic equations (DAEs) and to solve it by means of DAE solvers, because it is easier and more natural to write the equations as a system of DAEs than to write them as a system of ordinary differential equations (ODEs). Problem-solving environments have recently included routines in their packages to solve DAEs. One of these routines has been used to simulate a power system composed of a nonlinear, three-phase, three-legged transformer, a load and all their possible connections. The magnetic transformer relations and the connections give some of the algebraic equations of the DAE system.

Most of the published studies have focused on the thermal integration of nonreactive distillation columns. The key limitation of reactive distillation (RD) technology is that the necessary conditions (such as pressure and temperature) for the reaction must match those of distillation. Owing to this constraint, the reaction conversion may be adversely affected at the elevated pressure in the reactive section of an internally heat integrated distillation column (HIDiC). This fact forces us to adopt an external heat integration approach for an industrial heterogeneously catalyzed ethyl tert‐butyl ether (ETBE) RD column. The direct vapor recompression column (VRC) is an external heat integration scheme that is successfully used as an energy efficient scheme for separating a close‐boiling mixture. Interestingly, there exists a large temperature difference between the two ends of the representative ETBE column, and it makes the external heat integration more challenging. Aiming to improve the thermal efficiency of the ETBE column under the VRC framework, various heat pump arrangements with intermediate reboiler(s) (IR(s)) are explored and analyzed with performing a comparative study in terms of energy consumption and economics. To improve further the thermal efficiency, in this contribution, a novel multistage vapor recompression RD column with IRs is introduced addressing a number of practical concerns. An algorithm for the proposed column is formulated showing the sequential steps involved in heat integration. It is inspected that the proposed multistage vapor recompression RD system appears overwhelmingly superior to the classical vapor recompression RD and its conventional stand alone column providing a significant savings in energy as well as cost. © 2012 American Institute of Chemical Engineers AIChE J, 59: 761–771, 2013

The first attempt to improve battery performance through model-based design optimization was made by W. Tiedemann and J. Newman in 19751. They varied the electrode thickness and porosity and then observed the effects on the effective capacity. Newman later applied the reaction-zone model to maximize the specific energy of the system using the same varying and observing method2. V. Ramadesigan et al.3developed optimal spatially varying porosity for porous electrodes by considering ohmic resistance model in the electrode. They minimized the ohmic resistance in the positive electrode by varying porosity using control vector parameterization (CVP) method. They also introduced the idea of using graded electrode to further improve the performace. Since the introduction of the pseudo-2D (P2D) model by the Newman group, many efforts have been made in utilizing the P2D model in battery design. W. Du et al. applied an optimization framework based on surrogate method4. S. Golmon et al. performed the multi-objective and multi-design-parameter optimization problem with adjoint sensitivity analysis5 incorporating mechanical stress-strain relationship. S. De and his coworkers6 used a reformulated model, to perform simultaneous optimization of multiple design parameters. N. Xue et al. 7 applied the gradient-based algorithm framework to optimize the cell design. More recently, Y. Dai and V. Srinivasan8used a gradient-free direct search method to maximize the specific energy. Z. Du et al. studies the effects of various design parameters on thick electrode performance9. Most of the aforementioned optimization research, used the sequential optimization approach, also known as CVP. CVP takes the differential algebraic equation (DAE) system describing the battery physics, applies a certain nonlinear programming (NLP) solver to them, discretizes only the control variables, and solves the model. The only exception being the effort by Golmon et al which used an indirect approach. Note that as of today, global optimization cannot be guaranteed when CVP type approaches are used with P2D type models. In general optimization approaches can be classified as indirect and direct approach. In the direct approach there are two main categories – sequential and simultaneous approach. The simultaneous approach10, on the other hand, discretizes both the control variables and the design variables before solving the problem. When used for optimization, the DAE system will only be solved once at the optimal point, compared to the repeated numerical integration needed for sequential optimization. By using high order discretization scheme on both the state and the design variables, simultaneous optimization approach results in faster determination of the optimum with fewer time steps. Furthermore, this approach offers more flexibility over constraints on the state variables. Since the state variables are also discretized, it is possible to apply equality/inequality constraints on their internal values. In this work, we will first apply the simultaneous optimization approach to a resistance model similar to the one mentioned earlier3, and compare its performance with the sequential approach. We will also explore the application of the same optimization approach to the P2D model, and identify the challenges. It is viewed as a controversial topic in the literature wherein different authors disagree on the relevance of graded porosity for improved performance8. By using a simultaneous optimization approach and guaranteeing global optimization for convex problem statements, we hope to provide additional insights. Acknowledgements The authors are thankful for the financial support by the Clean Energy Institute at the University of Washington and the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy through the Advanced Battery Materials Research (BMR) Program (Battery500 Consortium).

A new feasibility evaluation procedure for reactive mixtures is presented, where simple homogeneous reactive batch columns cannot produce pure products. Such columns are not feasible for producing pure products if no node products exist that are reachable by residue curves from the reaction equilibrium manifold. Three alternatives are presented. If an unstable node heterogenous azeotrope decants to an almost‐pure product, and that azeotrope is always reachable from the reaction equilibrium manifold, then a batch reactive rectifier can produce pure products with a decanter. If a homogeneous entrainer allows extractive section profiles to connect the reaction equilibrium manifold to an entrainer‐product binary edge, then a homogeneous batch reactive extractive distillation (BRED) column can produce a pure product. If these criteria are not met, then an entrainer that induces an unstable node heterogenous azeotrope between itself and one of the products should be used in a rectifier, a middle‐vessel column, or a BRED column. © 2006 American Institute of Chemical Engineers AIChE J, 2006