Modeling and Optimization of Cumene Synthesis Using Zeolite-Catalyzed Alkylation

In a bid to meet the ever-growing global demand for cumene based on its wide range of industrial applications and economic importance, the research considered the design of a plug-flow reactor (PFR) for the production of 100,000 tons of cumene per year from the catalytic alkylation of propylene and benzene. The PFR design models were developed by performing the mass and energy balance over the reactor at steady-state operation. The steady-state PFR performance models were simulated using the MATLAB R2023a version at an initial feed and operating temperature of 481.10 K and 483 K with varying fractional conversions from 0 to 0.95 at 0.05 intervals. At a maximum fractional conversion of 0.95, the PFR design specification for volume, height, diameter, space time, space velocity, quantity of heat generated, and quantity of heat generated per unit volume of the reactor was 19.7707 m3, 4.6523 m, 2.3261 m, 3.8766 s, 0.2580 s-1, 1.8035 J/s, and 0.03448 J/sm3, respectively. The profile behavior of the PFR functional parameters at changes in fractional conversion is in agreement with the trend for PFR operation at steady-state conditions, as shown in Figures 2–10. The evaluation of the PFR yearly production dependent on the reactor volume stood at $2,049.838. The article has shown that PFR is a suitable reaction medium for the catalytic alkylation process for optimum production of cumene and sustainability.

Catalytic transformation of 1,8-cineole from Cajeput oil was studied with Fe3+-Zeolite beta and Ni3+-Zeolite beta catalysts. 1,8-Cineole was obtained by fractional distillation under reducing pressure of Cajeput oil from Gundih Purwodadi. Preparation of Fe3+-Zeolite beta and Ni2+-Zeolite beta catalysts was conducted by ion exchange and calcination, followed by catalytic activity test on aromatization of 1,8-cineole reaction in acetic anhydride. Optimization of reaction condition was studied with variation of temperature, reaction time and reactant mole ratio. The purity of 1,8-cineole isolated from Cajeput oil was 84.81%. The best total activity and selectivity of Fe3+-zeolite beta catalysts were obtained by molar ratio [SIN]/[AA] 1:4 at reaction times of 720 minutes of 69.66% and 20.47% respectively.

This research is driven by the need to ensure effective, economic and sustainable processes for cumene production from the catalytic alkylation of propylene and benzene in flow reactors. The flow reactors are the continuous stirred tank reactor (CSTR) and the plug flow reactor (PFR) where the alkylation reaction occurred. The reactors were designed by exploring the conservation principle of mass and energy over the reactors. The performance model of the reactors were simulated using MATLAB at the same initial feed and operating temperature of 481.1k and 483k with fractional conversion changes within the range of XA at an interval of 0.05. The comparative analysis of the flow reactors design was based on the target product yield (cumene yield) and the energy efficiency of the process. The cumene yield is dependent on the reactor volume while the energy efficiency of the process depends on the quantity of heat generated per unit volume of the reactor. At maximum fractional conversion of 0.95, the volume of the CSTR and the PFR design were 52.296m3 and 19.771m3 with a percentage difference of 22.6% while the quantity of heat generated per unit volume of the CSTR and PFR were 0.013j/sm3 and 0.035j/sm3 with a percentage difference of 22.9%. The above comparative design analysis showed that in terms of cumene yield, the CSTR displayed a better performance characteristics as indicated by the reactor volume while in terms of energy efficiency, the PFR showed a better performance characteristics as indicated by the quantity of heat generated per unit volume of the reactor. This article has shown that both the CSTR and the PFR are suitable for cumene production and the choice of reactor depends on the designer’s primary need.

The transition to renewable energy in Indonesia requires strategic solutions for carbon capture and utilization (CCU). Methanol synthesis from captured CO2 and green hydrogen offers a promising pathway but is hindered by thermodynamic equilibrium limitations and high energy consumption in the purification section. This study aims to develop an intensified process design for green methanol production integrated with a Direct Methanol Fuel Cell (DMFC) using Aspen HYSYS V11, specifically focusing on optimizing yield via a Plug Flow Reactor (PFR) and the Vanden Bussche-Froment (VBF) kinetic equation. The simulation results demonstrated that the Plug Flow Reactor (PFR) configuration achieved a single-pass CO2 conversion of 21.4% at 250 °C and 50 bar, highlighting the baseline challenge of equilibrium limitations in a conventional setup. Furthermore, the implementation of Heat Integration via a Plug Flow Reactor (PFR) and the Vanden Bussche-Froment (VBF) kinetic equation significantly reduced the total external heating utility requirement by utilizing the sensible heat of the hot reactor effluent. This strategy effectively lowered the energy load on external heaters, replacing high-cost utility usage with efficient internal heat recovery. The integrated DMFC system showed a potential electrical efficiency of 42%. Conclusion: The proposed process intensification significantly enhances the techno-economic feasibility of green methanol plants in Indonesia, offering a sustainable solution for industrial decarbonization. Copyright © 2026 by Authors, Published by Universitas Diponegoro and BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

The alkylation of benzene with ethylene or propylene to form ethylbenzene (EB) or cumene is an industrially significant transformation. EB is used as an intermediate in the manufacture of styrene, which in turn is an important in the manufacture of many kinds of polymers. The primary use of cumene is in the co-production of phenol and acetone, which in turn are important in the manufacture of many kinds of chemicals and polymers. In industry, EB and cumene are mainly manufactured by the alkylation of benzene with ethene or propene via two methods, the gas and the liquid phase in the presence of Lewis and Brønsted acids. The development of efficient solid catalysts has gained much attention over the last decades. The objective of this chapter is to provide an overview of the history of the alkylation of benzene with ethene and propene, the development of homogeneous and heterogeneous Lewis and Brønsted acids and zeiolite catalysts, the liquid and gas phase alkylation processes, and the industrial technologies for EB and cumene production.

This study investigates the effect of reactor type, reactor configuration, reactor temperature, and reactant ratio on the formation of propylene glycol from propylene oxide and water using HYSY Simulation Software. The reactor types studied were Continuous Stirred Tank Reactors (CSTR) and Plug Flow Reactors (PFR). The effect of the reactant ratio was investigated by varying the mole ratio of propylene oxide to water. The effect of temperature was studied by varying the reaction temperature from 24 to 40°C. The HYSYS simulation results showed that the PFR resulted in the highest conversion compared to the CSTR. The CSTR configuration in series resulted in the highest conversion compared to the CSTR configuration in parallel. The conversion of propylene oxide to propylene glycol increased with increasing temperature. The reactant ratio of 1:1 (propylene oxide to water) resulted in the highest conversion compared to other reactant ratios. The implication of this study is to provide information on a more efficient and economical propylene glycol process.

Process integration of sulfur combustion with claus SRU for enhanced hydrogen production from acid gas

A distributed variable model for solid oxide fuel cell (SOFC), with internal fuel reforming on the anode, has been developed in Aspen HYSYS. The proposed model accounts for the complex and interactive mechanisms involved in the SOFC operation through a mathematically viable and numerically fast modeling framework. The internal fuel reforming reaction calculations have been carried out in a plug flow reactor (PFR) module integrated with a spreadsheet module to interactively calculate the electrochemical process details. By interlinking the two modules within Aspen HYSYS flowsheeting environment, the highly nonlinear SOFC distributed profiles have been readily captured using empirical correlations and without the necessity of using an external coding platform, such as MATLAB or FORTRAN. Distributed variables including temperature, current density, and concentration profiles along the cell length, have been discussed for various reforming activity rates. Moreover, parametric estimation of anode oxidation risk and carbon formation potential against fuel reformation intensity have been demonstrated that contributes to the SOFC lifetime evaluation. Incrementally progressive catalyst activity has been proposed as a technically viable approach for attaining smooth profiles within the SOFC anode. The proposed modeling platform paves the way for SOFC system flowsheeting and optimization, particularly where the study of systems with stack distributed variables is of interest.

Shortcomings of the calculation of a cumene production reactor on the basis of kinetic reaction parameters obtained by quantum-chemical methods have been considered. The cumene production process in the reactor comprising an equilibrium reactor and a separator that is needed to take account of benzene evaporation has been modeled. A base model of equilibrium reactions occurring during benzene alkylation with the propylene fraction has been proposed. Results of the modeling of the design composition of the product stream have been compared with the actual data obtained on an Ufaorgsintez industrial unit. Adequacy of the developed model has been proved, as well as its applicability to calculation of the cumene yield in the alkylator.

Application of a flow-through catalytic membrane reactor (FTCMR) for the destruction of a chemical warfare simulant

1-Hexene was ethoxylated with ethanol and ethanol–water mixtures mimicking bioethanol in a liquid phase, continuous flow process over a fixed bed of zeolite beta catalyst at a reaction temperature of 423 K and a pressure of 6 MPa. The selectivity for ethoxy alkanes on a hexene basis exceeded 90%. GC-MS, 1H & 13C-NMR and 13C DEPT NMR confirmed the main reaction products to be 2-ethoxy hexane and 3-ethoxy hexane in molar ratio 20 : 1. Side products were diethyl ether from ethanol and dodecenes and hexanol from 1-hexene. Under optimized reaction conditions, the catalyst was stable for at least 14 hours on-stream. The 2-ethoxylation activity of 1-alkenes by zeolite beta was confirmed in reactions with 1-octene and 1-decene. 1-Alkenes can be synthesized out of biomass via conversion into synthesis gas and the Fischer–Tropsch process. The here presented ethoxylation process could contribute green chemicals to the diesel pool and presents a pathway for synthesis of high boiling solvents.

In recent years, biodiesel has been preferable to fossil fuels because of its renewability, biodegradability, and producibility from various wastes. In this study, the esterification reaction between oleic acid and methanol was carried out in the presence of sulfuric acid, which is a homogeneous acid catalyst, to produce biodiesel. Experiments were carried out in a plug flow reactor (PFR) and a batch reactor. The experimental conditions with the highest conversion obtained in the PFR were determined and applied to the batch reactor and results were compared. The effects of temperature (45, 55, 65 in Celsius), catalyst concentration (2%, 4%, 6% by weight), and methanol/oleic acid mole ratio (3, 6, 9) on oleic acid conversion were examined in the PFR. Retention times at different flow rates were calculated to determine the reaction time in the PFR and reactions were carried out between 2 and 6 minutes. In the reactions carried out in the PFR, the highest conversion value was obtained as 97.33% under conditions where the catalyst concentration was 6% by weight, the temperature value was 55oC and the alcohol/acid mole ratio was 6:1. These conditions were applied to the batch reactor and the conversion value was found to be 50%. When the experimental results were examined, it was seen that the effect of temperature and alcohol/acid ratio on the conversion was greater than the effect of the catalyst concentration on the conversion. The modeling of oleic acid/methanol esterification, i.e., biodiesel production, at specific boundary values was found to follow a cubic dependence in the general dependence equation via Response Surface Methodology.

Alkylation of benzene with α-olefins over zirconia supported 12-silicotungstic acid

Controllable alkylation of benzene with mixed olefins for producing C8-C15 aromatics in jet fuel

Esterification reaction is most important reaction in biodiesel production. In this study, oleic acid was used as a suggested feedstock to study and simulate production of biodiesel. Batch esterification of oleic acid was carried out at operating conditions; temperature from 40 to 70 °C, ethanol to oleic acid molar ratio from 1/1 to 6/1, H2SO4 as the catalyst 1 and 5% wt of oleic acid, reaction time up to 180 min. The optimum conditions for the esterification reaction were molar ratio of ethanol/oleic acid 6/1, 5%wt H2SO4 relative to oleic acid, 70 °C, 90 min and conversion of oleic 0.92. The activation energy for the suggested model was 26625 J/mole for forward reaction and 42189 J/mole for equilibrium constant. The obtained results simulated to other types of reactors with different operating conditions using reactop cascade package. The conversion of oleic acid of simulation results at optimum operating conditions was 0.97 for isothermal batch and plug flow reactors, 0.67 for isothermal CSTR, while the conversions of oleic acid in the adiabatic mode were 0.82, 0.40, 0.74 for batch, CSTR, PFR reactors respectively.