Transport of Carbamazepine, Ciprofloxacin and Sulfamethoxazole in Activated Carbon: Solubility and Relationships between Structure and Diffusional Parameters

The transport of carbamazepine, ciprofloxacin and sulfamethoxazole in the different pores of activated carbon in an aqueous solution is a dynamic process that is entirely dependent on the intrinsic parameters of these molecules and of the adsorbent. The macroscopic processes that take place are analyzed by interfacial diffusion and reaction models. Modeling of the experimental kinetic curves obtained following batch treatment of each solute at 2 µg/L in tap water showed (i) that the transport and sorption rates were controlled by external diffusion and intraparticle diffusion and (ii) that the effective diffusion coefficient for each solute, with the surface and pore diffusion coefficients, were linked by a linear relationship. A statistical analysis of the experimental data established correlations between the diffusional parameters and some geometrical parameters of these three molecules. Given the major discontinuities observed in the adsorption kinetics, the modeling of the experimental data required the use of traditional kinetic models, as well as a new kinetic model composed of the pseudo first or second order model and a sigmoidal expression. The predictions of this model were excellent. The solubility of each molecule below 60 °C was formulated by an empirical expression.

Development of Solid–Fluid Reaction Models—A Literature Review

A comprehensive review is carried out on the models and correlations for solid/fluid reactions that result from a complex multi-scale physicochemical process. A simulation of this process with CFD requires various complicated submodels and significant computational time, which often makes it undesirable and impractical in many industrial activities requiring a quick solution within a limited time frame, such as new product/process design, feasibility studies, and the evaluation or optimization of the existing processes, etc. In these circumstances, the existing models and correlations developed in the last few decades are of significant relevance and become a useful simulation tool. However, despite the increasing research interests in this area in the last thirty years, there is no comprehensive review available. This paper is thus motivated to review the models developed so far, as well as provide the selection guidance for model and correlations for the specific application to help engineers and researchers choose the most appropriate model for feasible solutions. Therefore, this review is also of practical relevance to professionals who need to perform engineering design or simulation work. The areas needing further development in solid–fluid reaction modelling are also identified and discussed.

Ignition Forecast Based on Chemical Kinetics and Uncertainty Quantification

The description of chemical kinetics is very import to the simulation of reactive transport for enhanced oil recovery (EOR). Characterizing petroleum ignition is especially important for simulation and prediction of In-Situ Combustion (ISC). In order to model crude oil oxidation reactions accurately, an experimental workflow is introduced to obtain kinetic parameters for ISC chemical reaction models. An optimization algorithm assists to match the reaction model parameters to the experimental results, and this validated model is used to predict ignition of crude oil in porous media. Apparent activation energy is estimated from ramped temperature oxidation experiments under several heating rates, including 1.5, 2.0, 2.5, 3.0, 5, 10, 15, and 20 °C/min. These experiments are separated into a small heating rates group (1.5, 2.0, 2.5, 3.0 °/min) and large heating rates (5, 10, 15, 20 °/min). The results show that experiments with small heating rates capture the details of reaction kinetics such that the estimated activation energy is more accurate, with the validated simulation model able to make accurate predictions for this particular crude oil. After matching the kinetics parameters, we predict the ignition conditions as a function of the air flow rates and the heat loss rates. The ignition envelope indicates that the window for air flow rates to ignite the oil decreases if the heat loss rate is high. Greater heat losses require more thermal energy to be released from the reaction to overcome losses and for ignition to occur. This leads to a narrower range of ignition air flow rates due to convective heat transfer. The uncertainty quantification results provide a confidence region for the ignition envelope impacted by the threshold temperature of the ignition criterion. The novelty of this work is the description of optimized combustion reaction models with rigorous experimental verification and uncertainty quantification for reactive transport simulations.

On a Robust and Efficient Numerical Scheme for the Simulation of Stationary 3-Component Systems with Non-Negative Species-Concentration with an Application to the Cu Deposition from a Cu-(β-alanine)-Electrolyte

Three-component systems of diffusion–reaction equations play a central role in the modelling and simulation of chemical processes in engineering, electro-chemistry, physical chemistry, biology, population dynamics, etc. A major question in the simulation of three-component systems is how to guarantee non-negative species distributions in the model and how to calculate them effectively. Current numerical methods to enforce non-negative species distributions tend to be cost-intensive in terms of computation time and they are not robust for big rate constants of the considered reaction. In this article, a method, as a combination of homotopy methods, modern augmented Lagrangian methods, and adaptive FEMs is outlined to obtain a robust and efficient method to simulate diffusion–reaction models with non-negative concentrations. Although in this paper the convergence analysis is not described rigorously, multiple numerical examples as well as an application to elctro-deposition from an aqueous Cu2+-(β-alanine) electrolyte are presented.