Chemical Process Industries Research Articles

Integrating Process Safety and Process Security Risk Management: Practitioner Insights for a Resilience-Oriented Framework

Integrating process safety and process security risk management is increasingly essential for enhancing resilience in the chemical process industry. This study addresses how practitioners perceive the integration of these two domains, identifying key benefits, barriers, and strategies for effective implementation. A mixed-methods approach was applied, combining quantitative survey data from 47 industry professionals with qualitative insights from open-ended responses. The findings highlight significant advantages of integration, such as optimized resource use, reduced operational redundancies, and improved risk management. However, barriers such as knowledge gaps, resource constraints, and communication silos were identified. Respondents emphasized the importance of adopting a resilience-oriented approach involving proactive risk management, continuous improvement, and adaptability in both safety and security practices. Critical enablers for integration include strong leadership, alignment of societal values, cross-disciplinary training, and integrated risk assessment methodologies. Emerging technologies and regulatory alignment were also identified as critical factors in facilitating integration. The study contributes to the theoretical understanding of integrated risk management by supporting resilience engineering and systems theory. It offers actionable strategies for overcoming barriers and leveraging enablers, laying the groundwork for developing a resilience-oriented framework for process safety and process security risk management.

Electronic interactions between neighboring functionalized guest Sb single atoms and Pt clusters enhance CO tolerance

Platinum-based (Pt) catalysts are notoriously susceptible to deactivation in industrial chemical processes due to carbon monoxide (CO) poisoning. Overcoming this poisoning deactivation of Pt-based catalysts while enhancing their catalytic activity, selectivity, and durability remains a major challenge. Herein, we propose a strategy to enhance the CO tolerance of Pt clusters (Ptn) by introducing neighboring functionalized guest single atoms (such as Fe, Co, Ni, Cu, Sb, and Bi). Among them, antimony (Sb) single atoms (SAs) exhibit significant performance enhancement, achieving 99% CO selectivity and 33.6% CO2 conversion at 450 °C. Experimental results and density functional theory (DFT) calculations indicate the optimization arises from the electronic interaction between neighboring functionalized Sb SAs and Pt clusters, leading to optimal 5d electron redistribution in Pt clusters compared to other functionalized guest single atoms. The redistribution of 5d electrons weaken both the σ donation and π backdonation interactions, resulting in a weakened bond strength with CO and enhancing catalyst activity and selectivity. The redistribution of 5d electrons weaken both the σ donation and π backdonation interactions, resulting in a weakened bond strength with CO. In situ environmental transmission electron microscopy (ETEM) further demonstrates the exception thermal stability of catalyst, even under H2 at 700 ℃. Notably, the functionalized Sb SAs also improve CO tolerance in various heterogenous catalysts, including Co/CeO2, Ni/CeO2, Pt/Al2O3, and Pt/CeO2-C. This finding provides an effective approach to overcome the primary challenge of CO poisoning in Pt-based catalysts, making their broader applications in various industrial catalysts.

Digital twins: Transforming the chemical process industry—A review

AbstractDigital twin (DT) technology represents a significant advancement in the digital transformation of the chemical process industry (CPI), offering innovative capabilities for real‐time monitoring, predictive maintenance, and process optimization. This review investigates the current deployment status, frameworks, architectures, and applications of DTs within CPI, highlighting their transformative potential in improving operational efficiency, enhancing safety, and promoting sustainability. By examining case studies from industry leaders and analyzing recent advancements, this study elucidates the critical roles of DTs in asset health monitoring, process optimization, and environmental performance. The review identifies key components of DT frameworks, including data integration, hybrid modelling, and real‐time analytics, which are essential for effective implementation. It further explores challenges such as high computational requirements, integration with legacy systems, cybersecurity risks, and the lack of standardization, which impede widespread adoption. Despite these challenges, the paper emphasizes opportunities for leveraging advanced technologies such as artificial intelligence, edge computing, and 5G connectivity to enhance DT capabilities and scalability. In addition, this review underscores the importance of DTs in addressing global sustainability goals, mainly through their ability to optimize energy consumption, reduce emissions, and facilitate circular economy practices. By synthesizing insights from academia and industry, this study provides a comprehensive understanding of DTs' current state and future potential in CPI, offering strategic directions for research and development. The findings contribute to advancing the deployment of DTs as a cornerstone technology in achieving operational excellence, safety, and sustainability in the chemical process industry.

Photothermal Catalysts, Light and Heat Management: From Materials Design to Performance Evaluation

AbstractPhotothermal catalysis, a frontier in heterogeneous catalysis, combines light‐driven and thermally enhanced chemical reactions to optimize energy use and reaction efficiencies at catalytic active sites. By leveraging photothermal conversion, this approach links renewable energy sources with industrial chemical processes, offering significant potential for sustainable applications. This review categorizes photothermal catalysis into three types: light‐driven thermocatalysis, thermally enhanced photocatalysis, and photo‐thermo coupling catalysis. Each category is analyzed, emphasizing mechanisms, performance factors, and the role of advanced materials such as plasmonic nanoparticles, semiconductors, and hybrid composites in enhancing light absorption, thermal distribution, and catalytic stability. Key challenges include achieving uniform thermal and photonic energy distributions within catalytic reactors and developing accurate performance evaluation metrics. Applications such as CO₂ reduction, ammonia synthesis, and plastic upcycling highlight the environmental and industrial relevance of this technology. The review identifies limitations and suggests innovations in materials design and energy‐storing mechanisms to enable continuous catalytic processes. Future directions emphasize photothermal catalysis's potential to transform sustainable energy systems and advance green chemical production. This synthesis aims to guide research and foster practical adoption of photothermal technologies at an industrial scale.

Superfast nanodroplet propulsion in 2D nanochannels tuned by strain gradients.

Directional transport of droplets is crucial for industrial applications and chemical engineering processes, with significant potential demonstrated in water harvesting, microfluidics, and heat transfer. In this work, we present a novel approach to induce self-driving behavior in nanodroplets within a two-dimensional (2D) nanochannel using a strain gradient, as demonstrated through molecular dynamics simulations. Our findings reveal that a small strain gradient imposed along a nanochannel constructed by parallel surfaces can induce water transport at ultrafast velocities (O(102 m s-1)), far exceeding macroscale predictions. Certainly, a larger strain gradient further enhances droplet transport velocity. Additionally, combining a strain gradient with nonparallel surfaces results in up to a 150% increase in transport efficiency. Furthermore, we show that this spontaneous transport mechanism is applicable to nanochannels composed of various 2D materials and successfully establish a reliable theoretical model. These simulation results provide new insights into the directional transport of nanodroplets in 2D nanochannels, opening avenues for advanced applications in nanotechnology and fluid dynamics.

Novel Approach for Efficient Separation of Primary Amines Using Supercritical Fluid Chromatography.

Efficient enantioselective separation is a critical process in pharmaceutical and chemical industries for the production of chiral compounds. Herein, we developed a novel approach for the efficient enantioselective separation of primary amines using supercritical fluid chromatography (SFC) with a commercially available SFC column, Cel1. The key factors of separation, including cosolvent ratios, total cosolvent percentages, and temperature, were systematically assessed in this study. It revealed that utilization of a cosolvent mixture consisting of methanol and isopropanol in a 1:3 (v/v) ratio with a low total cosolvent percentage of 5% resulted in superior retention and selectivity. Additionally, it was observed that maintaining mid-range temperatures at 30 and 35°C achieved optimal balance between retention and efficiency. Employment of commercially available SFC columns streamlined the separation process, reducing analysis time and labor. This study highlights the effectiveness of SFC as a powerful tool for conducting high-throughput enantioselective separations in pharmaceutical and fine chemical industries.

Introducing halogen-bonded gates into zeolitic frameworks for efficient benzene/cyclohexene/cyclohexane separation.

The separation of C6 cyclic hydrocarbons (benzene, cyclohexene, and cyclohexane) is one of the most challenging chemical processes in the petrochemical industry. Herein, we design and synthesize a new SOD-topology metal azolate framework (MAF) with aperture gating behaviour controlled by C-Br⋯N halogen bonds, which exhibits distinct temperature- and guest-dependent adsorption behaviours for benzene/cyclohexene/cyclohexane. More importantly, the MAF enables the efficient purification of benzene from its binary and ternary mixtures (selectivity up to 113 ± 2; purity up to 98% +), which is the highest record for benzene/cyclohexane/cyclohexene separation to date. Single-crystal diffraction analyses and computational simulations revealed that halogen bonds play a critical role in the gating and diffusion process, which is the first example of halogen-bonding controlled gating for highly effective adsorptive separation.

Effect of Sintering Temperature on Tensile Properties of Ti-6Al-4V Alloy Manufactured Through Metal Injection Molding

Titanium and titanium alloys exhibit low density, high strength and excellent corrosion resistance, and have become workhorses in modern aerospace and chemical processing industries. Recently, Ti-6Al-4V alloy has been manufactured through metal injection molding (MIM). MIM is widely utilized in various manufacturing industries due to the near-net-forming process, especially in the preparation of difficult-to-deform high-temperature alloys. Sintering temperature is vital to ensuring good tensile mechanical properties. In this work, Ti-6Al-4V alloy was sintered under various sintering temperatures, from 1150 to 1250 °C. The effect of sintering temperature on the mechanical properties was evaluated. The tensile test results exhibited that a yield strength of 896.35 MPa, an ultimate tensile strength of 980.83 MPa and plastic elongation of 9.61% were produced at 1150 °C for 4 h; a yield strength of 877.23 MPa, an ultimate tensile strength of 981.92 MPa and plastic elongation of 7.74% were produced at 1200 °C for 4 h; and a yield strength of 923.33 MPa, an ultimate tensile strength of 1002.24 MPa and plastic elongation of 6.57% were produced at 1250 °C for 4 h.

Barriers to Implementing Lean Six Sigma in the Chemical Process Industry: The Case of Brazil

Lean Six Sigma (LSS) is recognized as a powerful process improvement methodology for enhancing operational efficiency and long-term sustainability. This study examined the barriers hindering LSS implementation in the chemical process industry within an emerging economy, Brazil. It developed a structured methodology for designing mitigation measures to overcome those barriers. First, 26 barriers from the literature were ranked by LSS experts through a Delphi survey to select the top 15. Then, a combined interpretive structural modeling (ISM) approach and impact matrix cross-reference multiplication applied to a classification (MICMAC) analysis approach was used, supported by a focus group, to determine the hierarchical relationships among the barriers and their driving power and dependence. Finally, a second focus group defined adequate mitigation measures. The top four main barriers are the lack of time, insufficient systemic understanding of lean principles, misalignment between LSS and corporate strategies, and inadequate top management commitment. Additionally, 10 mitigation measures are proposed. This study contributes to LSS implementation in the chemical process industry in Brazil, thus enhancing industry sustainability by improving operational efficiency, curbing waste, reducing transportation-related emissions through a decreasing reliance on imported chemical products, and contributing to economic growth and job creation within the industry.

Investigation of heat and mass transfer on unsteady MHD flow through a porous medium past an exponentially accelerated plate with stratification effects

AbstractThis research analyzes the effects of heat and mass transfer on unsteady magnetohydrodynamics fluid flow through a porous material along a vertical plate that accelerates exponentially and has both thermal and mass stratification. We find the solutions to the system's governing equations by employing the Laplace transformation approach and graphs are produced by implementing MATLAB software. The unique aspect of this problem is that we find the precise solution by applying the extremely effective Laplace transform approach, which yields an error‐free exact answer. The effect of flow variables on velocity, temperature, and concentration profiles are illustrated using graphs. The results show that when the magnetic field parameters are raised, there is a corresponding increase in temperature and decrease in velocity. As the permeability parameter increases velocity profile increases, temperature and concentration profiles decreases. The need to better understand fluid flow in a variety of engineering and environmental contexts—such as geothermal energy extraction, thermal management, chemical processing industries, and environmental control technologies—could be the driving force behind this study. Understanding flow mechanisms in both natural and artificially created porous environments is improved by this innovative method.

High order moment conserving method of classes in CFD code

Abstract Dispersed multiphase flows are widely present in the majority of chemical process industry equipment. For the purpose of design, optimization, and scale up of these industrial systems, robust, accurate and fast simulation methods are needed, especially when coupling computational fluid dynamics (CFD) with population balance models (PBM). In this work, the high-order moment conserving method of classes (HMMC) is implemented and tested within the commercial CFD software of ANSYS Fluent with two simple well-defined test cases and a realistic 3D simulation of rotating disc (RDC) extractor. Firstly, a zero-dimensional PBM with well-mixed assumption and no convection was solved for a single computational cell in Fluent to verify the implementation in comparison with a simple reactor model in MATLAB. Secondly, the convection was considered by solving a one-dimensional PBM for three computational cells side by side in Fluent and compared with an equivalent three staged reactor model in MATLAB. Eventually, realistic 3D RDC simulations were conducted to fully couple the HMMC and CFD in Fluent. The implementation of HMMC was compared to predictions with other state-of-the-art PBM solution methods, e.g., the quadrature method of moments (QMOM) and the fixed pivot technique (FPT) in Fluent and MATLAB platforms. The implementation of the HMMC in Fluent platform was straightforward with no additional challenges. The verification shows that the HMMC approach is robust and efficient for polydispersed multiphase CFD simulations.

Evaluating the Status of Process Safety Management in Process Industries: A Systematic Review

Introduction: For years, chemical process industries have reported the unexpected release of highly hazardous liquids and gases. A disaster could not be avoided when these materials were not adequately controlled. The issue of Process Safety Management (PSM) is still being discussed in developing and developed countries. PSM was established to manage the risks of a company’s personnel, properties, products, environment, and credit risks. This study aimed to review the challenges and achievements of PSM implementation and provide recommendations for improvement. Material and Methods: A collection of scholarly articles published from 2000 to 2023, such as Science Direct, WOS, PubMed, and Scopus, was chosen through a systematic, meticulous review. After thoroughly examining these abstracts, titles, and complete contexts, 49 articles were finally selected for inclusion in the study and classified based on different criteria, such as publication year, authors, achievements, and challenges. Results: PSM in the United States has been chiefly studied due to the high number of chemical process industries and its presence in the form of OSHA legislation in this country. The areas of operations, audits, and resources have the most challenges in implementing PSM. On the other hand, reducing the severity of incidents in chemical processes and increasing productivity are considered the most significant achievements of PSM implementation. Conclusion: PSM as an interdisciplinary field has improved and become more effective over the years.. However, incidents still exist, and the number can increase, considering the growth of industries’ chemical processes. Therefore, a deep look at the issues of risk-based regulations, competency, operational excellence, and learning from incidents is necessary to achieve excellence in PSM.

Fractionation of complex aromatic hydrocarbon mixtures using membrane cascades hybridized with distillation

Membrane-based separations are a promising technology to enable reductions in process intensity in chemical processing industries. However, membrane-based complex mixture fractionation is a nascent process, and these systems may require several membrane stages to achieve product specifications. Here, we highlight an example of a multi-stage fractionation process for complex aromatic hydrocarbon mixtures. Three separate hollow fiber membrane modules with varying hydrocarbon molecular weight cut offs were used for this experimental demonstration of a multi-stage membrane separation of a synthetic crude oil that is loosely based on the actual composition of light Permian oil. Moreover, the potential energy benefit of a traditional distillation combined with membrane cascade systems was investigated by combining a transport model based on the dry glass reference perturbation theory (DGRPT) and a process simulator. The work highlights that the heat energy duty of a distillation column can be reduced by more than 50 % when hybridized with a membrane cascade.

Design and Development of PLC Based Chemical Mixing Plant

This paper introduces an efficient solution for integrating a Programmable Logic Controller (PLC) into chemical industry processes, emphasizing precise mixing of three solutions. Leveraging conventional PLC components and ladder logic, the project employs digital inputs through push buttons to control relay-based outputs. Accurate filling ratios are achieved using a combination of time-based sequencing and user input. Code transmission challenges are addressed with a data integrity buffer and CH 340 drivers. Timing control utilizes the PLC's onboard timer (TON), while open PLC software and Atmel microcontroller libraries ensure smooth operation. This concise project offers a streamlined approach for PLC integration, optimizing chemical industry applications

Recyclable All‐in‐One Organo‐Photo‐Auxiliaries Enabling (sp3)C−(sp3)C Coupling Reactions with Diverse Functionalities

AbstractPhotochemical C−C coupling reactions can be tailored to industrial chemical processes and preparations of pharmaceuticals. Recent approaches in this area are limited to using precious transition metal coordination complexes that facilitate light absorption and redox processes with benchtop chemicals. Herein, we propose a paradigm that involves all‐in‐one organo‐photo‐auxiliaries, thio‐heteroarenes, which exhibit unique photophysical properties. These thio‐heteroarenes were employed to prepare several all‐in‐one ionic photo‐salts from commercially available alkyl/benzyl and heterocyclic halides via aromaticity‐mediated nucleophilic substitution reactions. From the library of >30 salts, we performed on‐demand photochemical C−C coupling reactions to isolate numerous symmetrical and unsymmetrical diary/alkyl‐ethanes with yields up to 84% and mass balance as high as 96%. We also investigated the influence of structural features/properties on the outcomes of the photochemical C−C coupling reactions. The current photochemical C−C method was successful in the isolation of >30 photoproducts, including the natural product Brittonin A, a precursor of Imipramine, and derivatives of the bioactive Honokiol Analogues. Furthermore, transient absorption spectroscopy and time‐dependent density functional theory calculations were used to decipher the nature of light‐promoted electronic transitions.

Electroplating Zirconium from Low Temperature Deep Eutectic Solvents

High temperature coatings such as zirconium are highly desirable in several applications due to their high melting point, corrosion resistance, and low neutron cross section. As such these materials are commonly used in nuclear reactors and the chemical processing industry. Due to the reduction potential of zirconium typical aqueous electroplating methods are not feasible. Physical deposition methods are possible but are limited to thin coatings (1-5 mm) and difficult for complex geometries and through holes. To achieve thicker conformal coatings molten salt electroplating is commonly employed. This method requires high temperatures (600-700°C) and complex experimental set-up that can accommodate the high temperatures and exclude water and oxygen.Our team is developing low temperature (80-100°C) electroplating solvents based off deep eutectic chemistry. These solvents are low cost and low hazard. We have explored different deep eutectic solvents (DES) using choline chloride as the hydrogen bond acceptor. The hydrogen bond donor has been varied, ethylene glycol and urea are examples that have been explored. We have completed electrochemical (cyclic voltammetry) and solubility studies of multiple supporting electrolytes (LiF, LiCl, etc.) and zirconium metal salt. Preliminary electroplating results will also be presented.

An investigative study on the effective utilization of process hazard analysis (PHA) and safety instrumentation system (SIS) in chemical process industries

This research paper focuses on effectiveness of process hazard analysis (PHA) and safety instrumented systems (SIS) interventions during process design and implementation which prevents accident and loss in chemical process industries. An initial preview was conducted to analyze the accidents and incidents in case of industrial and chemical process industries which enabled to define the research question in a scientific way. The research was conducted using a survey questionnaire developed with the help of focus group and was based on theoretical and conceptual framework developed for the study. The survey received responses from 36 participants who met the inclusion and exclusion criteria. The validity and reliability were established using confirmatory factor analysis, convergent validity, and Cronbach’s Alpha. The data analysis methods were used to answer the research questions to test the hypotheses. From the results it is observed that PHA and SIS were in an agreeable range. However, the performance factors grouped based on barrier controls and organizational behavior were have moderate positive relationship. This showed there exists a gap in the PHA and SIS contributing factors which may directly or indirectly cause industrial accidents in the chemical process industries.

Fabrication of novel mixed-matrix membrane and its pervaporation process integration with distillation for energy-saving separation of DMC/methanol azeotropic mixture

Separation of azeotropic mixtures is a typical energy-intensive process in chemical industry, in which pervaporation membrane process shows great potential in energy efficiency. However, the performance of commercial membranes such as polydimethylsiloxane (PDMS) is unattractive for practical application. Henein, for the first time, we employed microporous MAF-6 as a new filler incorporating into PDMS membrane for pervaporation separation of DMC/methanol azeotropic mixture. The resulting MAF-6/PDMS mixed-matrix membrane with the optimal filler size of 300 nm and filler loading of 12 wt% exhibited highly DMC permeability (651–811.5 Barrer) and selectivity (10.1–10.4) during 31 days continuous separation process, which fairly exceeds the state-of-the-arts membrane performance. A pervaporation-distillation coupled process was further proposed for the purification of DMC/methanol mixtures, showing 55.7 % of energy-saving compared with conventional distillation process.

Methyl Paraben Affects Porcine Oocyte Maturation Through Mitochondrial Dysfunction.

Parabens are widely used in various industries, which are including chemical, pharmaceutical, food, cosmetic, and plastic processing industries. Among these, methyl paraben (MP) serves as an antimicrobial preservative in processed foods, pharmaceuticals, and cosmetics, and it is particularly detected in baby care products. Studies indicate that MP functions as an endocrine-disrupting compound with estrogenic properties, negatively affecting mitochondrial bioenergetics and antioxidant activity in testicular germ cells. However, limited information exists regarding studies on the effects of MP in oocytes. The aim of this study was to investigate the specific mechanism and the toxic effects of MP during oocyte maturation cultured in vitro using a porcine oocyte model. The results indicated that MP (50 μM) inhibited oocyte expansion, significantly reducing the expression of expansion-related genes MAPK1 and ERK1, and decreased the first polar body extrusion significantly as well. ATP levels decreased, reactive oxygen species (ROS) levels remained unchanged, and glutathione (GSH) levels decreased significantly, resulting in an elevated ROS/GSH ratio. The expression of antioxidant genes SOD1 and GPX was significantly decreased. Additionally, a significant decrease in levels of mitochondrial production and biosynthesis protein PGC1α+β, whereas levels of antioxidant-related protein Nrf2 and related gene expression were significantly increased. Autophagy protein LC3B and gene expression significantly decreased, and apoptosis assay indicated a significant increase in levels of caspase3 protein and apoptosis-related genes. These results demonstrated the negative effect of MP on oocyte maturation. In conclusion, our findings indicate that MP disrupts redox balance and induces mitochondrial dysfunction during meiosis in porcine oocytes, resulting in the inhibition of meiotic progression. The present study reveals the mechanism underlying the effects of methyl para-hydroxybenzoate on oocyte maturation.

Quantum chemical investigations into the structural and spectroscopic properties of choline chloride-based deep eutectic solvents

The chemical process industries are progressively embracing green technologies and sustainable waste management techniques due to growing environmental concerns and the impact of climate change. Deep eutectic solvents (DESs), formed by combining neutral molecules (e.g., choline chloride, ChCl) with hydrogen bond donors, have emerged as promising eco-friendly solvents with diverse applications in chemical, pharmaceutical, and separation processes. In this context, modern quantum-based research is focused on eutectic mixtures, particularly those formed by ChCl as a hydrogen bond acceptor with various hydrogen bond donors at specific mole ratios. The properties and validity of these DESs are investigated through density functional theory (DFT) analysis of their molecular dynamics simulations. This quantum computational approach offers valuable insights for designing the desired conductive liquids. Furthermore, the density of states analysis allows for studying the electronic structure and quantifying the number of states occupied per unit of energy. The quantum and vibrational properties of experimentally synthesized DESs are simulated using DFT B3LYP/6–31G(d,p). Current research aims to design and understand the properties of eutectic solvents to develop novel, environmentally benign alternatives for the chemical industry.