This work presents an overview of the path towards the use of renewable and nonconventional resources for a sustainable chemical and process industry. The aim is not only to lead the way to meet the sustainable development goals but also to maintain the style and quality of life achieved by the technologies and products developed within this sector. Alternative raw materials are to be used and processed differently while a new paradigm for utilities is to be established. The development of technologies and their deployment faces several barriers that we as process engineers can help overcome by providing insight into the alternatives, the thresholds to achieve to become competitive, and strategic analyses.

In designing low-carbon processes, the unintended emission of CO2 remains a significant concern due to its global environmental impact. This paper explores carbon management within chemical processes, specifically examining the correlation between the process material balance (PMB) and CO2 emissions to understand and identify the potential for reducing these emissions. We interrogate the foundational issue of carbon discharge by analyzing the interplay among mass, energy, and entropy balances, which collectively influence the PMB. We introduce the concept of the Target Material Balance (TMB), which represents the material balance of a process corresponding to minimum CO2 emissions within the given constraints. We could ask what decisions in the design and operation of processes result in higher CO2 emissions than the TMB. We will focus on the interaction between reactions and recycles and how the arrangement of recycles in processes can inadvertently change the PMB, thereby increasing... [more]

The planetary boundaries (PBs) define ecological limits that are critical to preserve the stability of the Earth. Six of them have already been exceeded, which calls for urgent action to optimize industrial systems capable of operating within the safe operating space that they define for humanity. Here we discuss the challenges and opportunities of including PBs in a range of application domains in Process Systems Engineering, focusing on chemicals and fuels production and the use of mathematical programming coupled with life cycle assessment to support sustainable decision-making.

This paper discusses the symbiotic relationship between technology research and development (R&D) and energy transition modeling. On the one hand, energy system modeling has a noteworthy history of providing macroscopic views and critical insights concerning the role that myriad technologies may play in the future energy system. On the other hand, R&D can lead to both incremental and disruptive technological advances that can shape energy transition planning. In this work, we focus on the bidirectional flow of information between the two with a particular focus on highlighting the potential role of carbon capture, storage, and sequestration technology.

Sustainability encompasses many wicked problems involving complex interdependencies across social, natural, and engineered systems. We argue holistic multiscale modeling and decision-support frameworks are needed to address multifaceted interdisciplinary aspects of these wicked problems. This review highlights three emerging research areas for artificial intelligence (AI) and machine learning (ML) in molecular-to-systems engineering for sustainability: (1) molecular discovery and materials design, (2) automation and self-driving laboratories, (3) process and systems-of-systems optimization. Recent advances in AI and ML are highlighted in four contemporary application areas in chemical engineering design: (1) equitable energy systems, (2) decarbonizing the power sector, (3) circular economies for critical materials, and (4) next-generation heating and cooling. These examples illustrate how AI and ML enable more sophisticated interdisciplinary multiscale models, faster optimization algor... [more]

Following the discovery of the least squares method in 1805 by Legendre and later in 1809 by Gauss, surrogate modeling and machine learning have come a long way. From identifying patterns and trends in process data to predictive modeling, optimization, fault detection, reaction network discovery, and process operations, machine learning became an integral part of all aspects of process design and process systems engineering. This is enabled, at the same time necessitated, by the vast amounts of data that are readily available from processes, increased digitalization, automation, increasing computation power, and simulation software that can model complex phenomena that span over several temporal and spatial scales. Although this paper is not a comprehensive review, it gives an overview of the recent history of machine learning models that we use every day and how they shaped process design problems from the recent advances to the exploration of their prospects.

Sustainability of the chemical and materials industry (CMI) requires it to achieve net-zero emis-sions of greenhouse gases and other resources while making decisions that have a net-positive impact on nature and society. Many corporations, nations, and universities have pledged to meet such goals but systematic models, methods, and tools to guide this transition are missing. We pre-sent a framework to meet this need. It involves developing a comprehensive, open access model of the global CMI. In addition to existing technologies, this model includes emerging alternatives for renewable energy, circularization, and carbon capture, utilization and storage. Systematic methods help identify innovation opportunities and develop roadmaps that account for long-term changes such as technology evolution and climate change. Meeting the goal of net-zero emis-sions requires inclusion of life cycle impacts. Nature-positive decisions need to encourage eco-logical protection and restoration. Thi... [more]

In this work, we consider the thermo-mechanical exergy of a substance for cold applications, even as it approaches absolute zero. This is relevant for cold-service applications such as refrigeration, liquefied natural gas, air separation, and liquid hydrogen. We demonstrate how the optimization formulation for the determination of exergy is the most suitable way for process systems engineers to think about exergy. We provide an illustrative example by computing thermo-mechanical exergy of neon approaching absolute zero. We also discuss how this result relates with the Third Law of Thermodynamics, both how it is used to compute thermo-mechanical exergy, but also what it implies about the validity of the results and the equations used to compute them.

This study investigates the phase equilibria of the Al-Mo-Hf ternary system at 400 °C and 600 °C using X-ray diffraction (XRD) and electron probe microanalysis (EPMA/WDS) techniques. Seven three-phase and five two-phase regions were identified at 400 °C, while eight three-phase and four two-phase regions were identified at 600 °C. Despite variations in the solid solubility ranges of certain compounds, the distribution of phase zones in the isothermal cross-section remained consistent at both temperatures. Using the experimental results and logical deductions, isothermal cross-sections were constructed for the Al-Mo-Hf ternary system at 600 °C and 400 °C.

The preparation of activated carbons (ACs) from cherry stones and chemical activation with H3PO4 can be controlled by the experimental variables during the impregnation step in order to obtain a tailored porous structure of the as-prepared ACs. This control not only extends to the ACs’ texture and porosity development, but also to the chemical nature of their surface. The spectroscopic and elemental characterization of different series of ACs is presented in this study. The spectroscopic band features and assignments strongly depend on the H3PO4 concentration and/or the semi-carbonization treatments applied to the feedstock before impregnation, which ultimately influence different characteristics such as the AC hydrophilicity. Different surface chemistries arise from the different tailored impregnation solutions, showing a practical outcome for future applications of the as-prepared ACs.

The equipment in a factory will gradually deteriorate during production, leading to the production of defective products. Without appropriate maintenance, the defect rate will increase over time. Consequently, the production cost will rise, the inventory quality will be affected, the profit will decrease, and the risk of carbon emissions will increase, leading to more customer complaints and damaging the corporate image. In addition to focusing on preventive maintenance to ensure the quality of products, companies should also take carbon emissions into consideration. Furthermore, the frequency of maintenance must be carefully considered, as both carbon emissions and maintenance costs will increase if the frequency is too high; conversely, if the maintenance frequency is too low or non-existent, the defect rate may increase cumulatively, or production may be suspended due to equipment failure. Therefore, this research explores preventive maintenance and inventory management issues withi... [more]

In this study, laser-induced fluorescence is used to investigate the homogenization in stirred vessels equipped with single- and two-stage stirrers. The acquired local mixing times across the reactor cross-section are plotted as mixing time distribution (MTD) and then compared with the previously measured flow fields of the identical systems. With the help of a novel evaluation method, the mixing times are characterized with a normal distribution fit. With mean value and standard deviation as determined parameters, the mixing results of different installation heights and stirrer combinations are quantitatively evaluated and lead to clear recommendations for installations that enable efficient mixing.

The Fengcheng Formation in the Mahu Sag of the Junggar Basin, China, is characterized by alkaline lake deposits, featuring abundant alkaline minerals. The content of alkaline minerals affects the physical properties and oil-bearing properties of the reservoir, and existing mineral inversion methods cannot calculate the content of alkaline minerals. Based on Litho Scanner Log data, we can calculate the dry weight of elements using the oxide closure model. By improving the rock volume physical model; adding trona, shortite, eitelite, and reedmergnerite to the rock volume physical model; and combining with the least squares method, the mineral content calculation was carried out, using the inversion method of combination models (Shortite Model, Eitelite Model, Reedmergnerite Model, and Trona Model) to achieve mineral inversion of alkali-bearing shale oil reservoirs. Litho Scanner Log is expensive, and its widespread application will increase exploration costs. This article scales the mine... [more]

The hydrolysis of cellulose using ionic liquid (IL) has been extensively studied but there is limited understanding of the removal of IL from the biomass hydrolysate. Finding a suitable method for the recovery and reuse of IL is one of the biggest challenges before its large-scale application. Selecting an appropriate combined recovery process is very important. This study proposed a facile ion-exchange combined method for the recovery of IL from the modeled cellulose hydrolysate mixture containing sugars as well as γ-valerolactone (GVL) via an adsorption−desorption mechanism using sulfonic acid cation-exchange (Amberlyst 15 (H)) resin. The results showed that the resin could adsorb more than 94% of 1-ethyl-3-methylimidazolium chloride [Emim]Cl IL at ambient conditions within a contact time of 20 min. The other coexisting constituents like glucose and GVL have no significant effect on the adsorption efficiency of IL. The adsorption of IL on Amberlyst 15 (H) resin was observed to be pse... [more]

In recent years, the use of solvent-free reactions represents a challenge for organic chemists, since it would help to optimize methodologies and contribute to the development of sustainable chemistry. In this regard, our research group has intensified efforts in the search for reactions that can be carried out in the absence of a solvent. In this paper, we present a protocol for the aza-Michael addition of benzylamine to α,β-unsaturated esters to prepare N-benzylated β-amino esters in the presence of catalytic amounts of DBU (0.2 eq) via solvent-free reaction. Depending on the α,β-unsaturated esters, we observed a reduction in reaction times, with good to excellent yields for aza-Michael addition.

Lubricating greases that are subject to a continuous friction process are in a non-equilibrium state. In processes far from equilibrium, there is a possibility that dissipative structures will form. In this work, the conjecture is pursued that this is also possible in loaded grease films. On the one hand, the shear process is considered in interaction with structural degradation, and on the other hand, the behavior of energy dissipation mechanisms is investigated. In the two models presented, it is shown that there are conditions under which it is possible to trigger self-organization processes. The next step must be the development of suitable experiments.

For the enzymatic carboxylation of resorcinol to 2,6-dihydroxybenzoic acid (2,6-DHBA) using gaseous CO2 in an aqueous triethanolamine phase, an adsorption-based in situ product removal was demonstrated. The aim is to improve the reaction yield, which is limited by an unfavourable thermodynamic equilibrium. First, a screening for a high-affinity adsorber was carried out. Then, the application of a suitable adsorber was successfully demonstrated. This enabled achieving reaction yields above 80% using the adsorber for in situ product removal. The applied biotransformation was scaled up to 1.5 L at lab-scale. Furthermore, a downstream process based on the elution and purification of the product bound to the adsorber was developed to obtain 2,6-DHBA in high purity. Recycling is one of the key factors in this system, making it possible to recycle the reaction medium, the adsorber and the solvents in additional batches.

This study analyzes the adsorption of two model pesticides, namely, 2,4-dichlorophenoxyacetic acid (2,4-D) and carbofuran on activated carbons obtained by chemical activation with phosphoric acid of peach stones. The effect of the synthesis conditions on the surface area development was analyzed. The highest surface area was obtained with an impregnation time of 5 h, an impregnation ratio equal to 3.5, an activation temperature of 400 °C, and 4.5 h of activation time. Under these conditions, the maximum specific surface area was equal to 1182 m2·g−1 which confirms the high porosity of the activated carbon, predominantly in the form of micropores. The surface chemistry of this activated carbon was also characterized using pH at point of zero charge, scanning electron microscopy, and Fourier transform infrared spectroscopy. Both kinetics and equilibrium adsorption tests were performed. Adsorption kinetics confirmed that 2,4-D adsorption follows a pseudo first-order adsorption kinetic mod... [more]

Food producers have focused on novel and attractive raw materials with functional properties. Cornelian cherry (Cornus mas L.) fruits contain numerous compounds that may be beneficial for health. Objective: This study aimed to compare and assess the physicochemical properties and amygdalin levels in brandy and liquor prepared from frozen cornelian cherry fruits. Density functional theory-based B3LYP functionals were used to analyze the spectral and optical properties of amygdalin. The contents of the compounds and volatile products of amygdalin decay were found in two spirituose beverages of Cornus mas, using HPLC and GC-MS. Significant differences in their physicochemical properties were detected between the samples. Alcoholic beverages based on cornelian cherry fruits were rich in a wide range of functional ingredients with a low concentration of amygdalin. In silico analysis showed that orbital density diffusion has a major effect on the physical properties of amygdalin, while diffe... [more]

Tight reservoirs are the focus of unconventional oil and gas resource development, but most tight reservoirs exhibit complex pore structures, strong non-homogeneity, and limited water drive development. Fracturing fluid imbibition is a critically important way to improve the recovery of tight reservoirs. In this paper, an NMR experimental device was used to conduct imbibition experiments in tight reservoirs, and the relationship between temperature, pressure, matrix permeability, and imbibition recovery was investigated. Based on the fracturing fluid imbibition recovery curve, the imbibition process is divided into the fast imbibition stage, slow imbibition stage, and imbibition equilibrium. In addition, based on the pore structure division, the recovery changes of each pore under different experimental conditions were quantitatively analyzed. The results indicate that the highest imbibition recovery is achieved at an experimental pressure of 5 MPa within the range of 0 MPa to 15 MPa.... [more]

Improving the emergency response effectiveness of coal mines in response to water hazard accidents not only plays a vital part in minimizing the resultant losses, but also functions as an important index for evaluating the emergency response capability of coal mines. Therefore, it is of great necessity to test the emergency response capability of coal mines. In this study, an effectiveness measurement index system for the emergency response system that comprises two primary indexes (i.e., response capability and service capability) and six secondary indexes (i.e., accident information transmission, emergency command and control, emergency rescue and mitigation, emergency management, personnel team, and prevention and preparation) was constructed. Additionally, a technique for order preference by similarity to ideal solution (TOPSIS) model for evaluating the effectiveness of the integral emergency response system for coal mine water hazard accidents, based on combination weighting, was... [more]

In the past decade, significant advances in reservoir stimulation and enhanced oil recovery technologies have resulted in rapid production growth in unconventional reservoirs [...]

The noteworthy stability of Dion−Jacobson (DJ) phase two-dimensional perovskites marks them as potential contenders for use in optoelectronic applications. Nonetheless, their proliferation is considerably stymied by the constrained charge transport properties inherent to them. This bottleneck is adeptly navigated by deploying 2D-DJ perovskite top layers, seamlessly integrated on 3D perovskite films. We unveil a novel organic cation salt, 4-(Aminomethyl)piperidine (4AMP), as a potent facilitator for treating perovskite photovoltaic films. By employing the annealing technique, we facilitated the in situ creation of a hybrid 2D/3D architecture. Contrasted with conventional 3D architectures, the delineated perovskite heterojunctions with a 2D/3D structure exhibit superior enhanced charge separation, and mitigate photovoltaic losses by proficiently passivating intrinsic defects. The size-graded perovskite 2D/3D structure engineered herein significantly elevates the charge transfer performan... [more]

In this paper, the low energy cost synchronization control strategy of Markovian switching complex systems/networks is mainly studied and analyzed through multiple perspectives. Firstly, in order to achieve synchronization of Markovian switching complex networks with low energy cost, a control scheme based on the optimal node selection strategy that does not depend on the network coupling strength is improved, and a finite-time controller with a simpler structure is constructed. Secondly, based on the event-triggered control strategy an effective trigger event is designed to achieve the low energy cost synchronization of Markovian switching complex networks on the basis of reducing the information transmission and interaction between networks. Finally, the two control strategies mentioned in this paper are compared and analyzed from multiple perspectives through numerical simulations to better guide practical engineering.

Four types of non-dairy (plant) drinks—almond, oat, rice, and soy—as well as cow milk with varying fat contents (1.5%, 2.0%, and 3.2%), were examined and compared in terms of the total concentrations of Al, As, B, Ba, Ca, Cd, Cr, Cu, Fe, K, Mg, Na, Mn, Ni, P, Pb, Sb, Se, Sr, and Zn using inductively coupled optical emission spectrometry (ICP OES). Additionally, in vitro gastrointestinal digestion was used to determine the bio-accessible fraction of selected elements, evaluating the nutritional value and risk assessment involved with the consumption of these beverages. A significant difference in the mineral profile was observed depending on the type of plant drink, with the highest content of elements noted in the soy drink and the lowest in the rice drink. Except for Ca and P, the soy drink appears to be a much better source of essential nutrients, including Cu, Fe, and Mn, than cow’s milk. A similar Ca content in plant beverages can be obtained only by adding calcium salt at the stag... [more]