As indicated by Grossmann and Westerberg[1],a process system can be generally decomposed into hierarchical levels or scales at which different physical and/or chemical phenomena take place(see Fig.1).The first step of...
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As indicated by Grossmann and Westerberg[1],a process system can be generally decomposed into hierarchical levels or scales at which different physical and/or chemical phenomena take place(see Fig.1).The first step of multiscale process modeling is to connect the molecular level with the phase level,where the main task is to model and predict the properties of fluid mixtures based on the atomic-or molecular-level ***,quantum chemical(QC)computation,molecular simulation,and equations of state are used to provide such ***,due to the ever-increasing number of available data and fast development of cheminformatics and machine learning tools,data-driven descriptor models have been developed and widely used for property predictions[2].
The scale up of hydrogen production to large scale production systems demands a structured approach to control these systems. With suitable control principles, optimization for operation can be achieved whilst maintai...
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Large-scale water electrolysis systems are built from a multitude of stack units. These stack units have to be controlled during operation. The question arises how processcontrol of the system can be designed in that...
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Waste and recycling material sorting is crucial for reducing environmental impact and promoting resource recovery. However, its complexity poses significant challenges, necessitating the development of effective sorti...
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The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson *** this algorithm is known for its quadratic convergence near the...
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The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson *** this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned *** such cases,the algorithm may fail to converge or require excessive *** address these limitations,a projected Newton method is introduced to incorporate the concept of *** method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending ***,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the *** numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test *** numerical results highlight the robustness and efficacy of the proposed algorithm.
Aromatic amines are crucial in pharmaceuticals, but their synthesis is challenging due to unfavorable reaction equilibria and the use of costly, environmentally unfriendly methods. This study presents a membrane extra...
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Aromatic amines are crucial in pharmaceuticals, but their synthesis is challenging due to unfavorable reaction equilibria and the use of costly, environmentally unfriendly methods. This study presents a membrane extraction(ME) process for rn srtu product removal(ISPR) of aromatic amines. Using a supported liquid membrane(SLM),α-methylbenzylamine(MBA) and 1-methyl-3-phenylpropylamine(MPPA) were separated from isopropyl amine(IPA). Conductor-like Screening Model for Real Solvents(COSMO-RS) was employed to screen over 200 organic mixtures, identifying twelve mixtures based on trioctylphosphine oxide(TOPO), lidocaine, and menthol as solvent candidates, due to their hydrophobicity. These mixtures were analysed for critical solvent properties including density, viscosity, hydrophobicity, and H-bonding interactions. ME tests showed TOPO-thymol had the highest solvent residual and selectivity. Moreover, TOPO-thymol demonstrated solute fluxes of 9.0±3.0 g/(m2h) for MBA, 16.5±5.4 g/(m2h) for MPPA, and 0.7±0.3 g/(m2h) for IPA, with selectivity values of 12.4±0.8 for MBA/IPA and 22.8±1.4 for MPPA/IPA. Compared to undecane, which had lower selectivity values of 6.9±0.8 for MBA/IPA and 10.1±1.3 for MPPA/IPA, TOPO-thymol showed superior selectivity, indicating its promise as an extractant for ME applications.
Selective oxidation of alkanes to produce highvalue chemicals is an essential strategy and means to realize efficient utilization of *** this work,a strategy of lanthanum manganese mixed metal oxides(LMMO)regulated vi...
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Selective oxidation of alkanes to produce highvalue chemicals is an essential strategy and means to realize efficient utilization of *** this work,a strategy of lanthanum manganese mixed metal oxides(LMMO)regulated via a facile ionic liquid(IL)-assisted hydrothermal method was proposed to construct the multifunctional catalysts,which exhibited excellent catalytic performance in the selective aerobic oxidation of *** 8.9%cyclohexane conversion with 90%KA oi(cyclohexanol and cyclohexanone)selectivity was achieved over the optimal LMMO catalyst under mild *** effects of anion type,carbon chain length and concentration of ILs on the structure and properties of catalysts were investigated through various characterizations,indicating the structure-directing and template effect of ILs on the multifunctional *** formation of self-assembled spherical nanoparticles followed the"dissolution-nucleation-proliferation"mechanism with the introduction of 1-butyl-3-methylimidazolium hydrogen sulfate,ascribing the synergistic effect between the microenvironment of ILs and the hydrothermal ***,the high reactive oxygen concentration redox capacity,and suitable basic sites of LMMO catalysts mediated by ILs enhance the activation of C-H bonds and molecular oxygen,simultaneously influencing the adsorption and desorption of the substrate.A comprehensive understanding of the high KA oil selectivity and radical reaction mechanism was elucidated based on in situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)and radical trapping *** recycling and regeneration experiments further illuminated that the removal of adsorbed cyclohexanone acting on the LMMO catalyst was the key to achieve high KA oil selectivity.
Signed Directed Graphs (SDGs) are among the very beneficial, and well-known tools for fault diagnosis in chemical process plants. Based on the size of the process plant, their corresponding SDGs can be very large in s...
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In this paper we compare different operation strategies for alkaline electrolyzis (AEL) systems using numeric simulation. We derived general models for mass and energy balances from literature and composed them into a...
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The technology readiness levels of cloud infrastructure and edge devices have increased significantly in recent years. This means that companies now have a growing number of computing environments at their disposal th...
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