Bubbles rising through fluidized beds at velocities several times superficial velocities contribute to solids backmixing. In micro-fluidized beds, the walls constrain bubble sizes and velocities. To evaluate gas-phase hydrodynamics and identify diffusional contributions to longitudinal dispersion, we injected a mixture of H2, CH4, CO, and CO2 (syngas) as a bolus into a fluidized bed of porous fluid catalytic cracking catalyst while a mass-spectrometer monitored the effluent gas concentrations at 2 Hz. The CH4, CO, and CO2 trailing RTD traces were elongated versus H2 demonstrating a chromatographic effect. An axial dispersion model accounted for 92% of the variance in the data but including diffusional resistance between the bulk gas and catalyst pores and adsorption explained 98.6% of the variability. At 300 °C, the CO2 tailing disappeared consistent with expectations in chromatography (no adsorption). H2 and He are poor gas-phase tracers at ambient temperature. We recommend measuring the RTD at operating conditions.

In this work, the enumeration algorithms presented in parts I and II for the globally optimal synthesis of heat exchanger networks are extended to consider non-isothermal mixing. The previous models are modified by adding non-isothermal mixing constraints and new models are constructed to target the bounds of the energy consumption and the binding exchanger minimum approximation temperature. These new models are solved using algorithms that involve solving the solution of systems of equations instead of mathematical programming. We also present two alternatives for optimizing each enumerated structure, namely, the use of a global solver, or the use of a golden search with simple resolution of non-isothermal mixing model for fixed energy consumption. The non-isothermal mixing model is reformulated as a convex model, either solved using nonlinear programming or a programming-free methodology, i.e. solving Karush-Kuhn-Tucker equations. A global optimum search algorithm is developed and examples are tested comparing the proposed strategies.

A gas-liquid stirred tank reactor (STR) has some problems, such as low mass transfer efficiency, high exhaust gas oxygen concentration, and low product conversion rate, due to limitations of stirring speed and input power. This article proposes a method to enhance the gas-liquid mass transfer in a STR using circulating jet internals. When a circulating jet is added, the average bubble size in the reactor is reduced to 1.26 mm, and the overall gas holdup is increased to 8.23%, which is an increase of 3.62 times of the original STR. The gas-liquid volumetric mass transfer coefficient is increased to 0.05556 s-1, which is 4.84 times of the original STR. The unit volume power is increased by only 1.4 times. These data provide references for the design and scale-up of new jet STRs.

First principles studies combined with the microkinetic analysis were performed to study the reliability and reaction mechanisms of single-atom doped graphene (SADGr) materials in catalyzing NOx reduction with CO. By screening the 3d transition metals (Sc-Zn) and group-IV elements (Si and Ge), it was found that the Ti and Co doped graphene sheets (TiGr and CoGr) respectively own excellent catalytic activities in the NO/NO2-to-N2O and the N2O-to-N2 processes at low temperatures. Therefore, the TiGr/CoGr composite can be a promising catalyst in NOx reduction with CO. It was further revealed the combination of adsorption energy and electronegativity was a good descriptor to predict the activation energies. The obtained results can provide useful information for rational design of carbon-based single-atom catalysts for NOx reduction by CO at low temperatures.

The vast majority of solid-liquid mixing studies have focused on high Reynolds number applications with configurations and impeller geometries adapted to this type of regime. However, the mixing of particles in a viscous fluid is an essential element of many contemporary industries. We used the CFD-DEM model previously developed in our group to investigate solid-liquid mixing with close-clearance impellers in the laminar regime of operation. We compared different geometries that is, the double helical ribbon, anchor, Paravisc$^{TM}$, and Maxblend$^{TM}$ impellers. We investigated the impact of fluid viscosity and compared the results with those obtained with the pitched blade turbine, a more commonly used impeller, based on power consumption for equivalent mixing states. This study highlights that the higher the viscosity of the fluid, the more interesting it is to use close-clearance impellers for their ability to generate a strong shear stress and a strong bulk flow in the entire vessel.

A bubble column was investigated as a method to achieve a desired and controllable rate of evaporation of a pharmaceutical solution in continuous processing mode. Applying a developed thermodynamic model to predict the rate of evaporation, all predicted values achieved accuracies within the bounds of instrumentation errors. The model accounted for the measured effect of reduced vapor pressure caused by dissolved solids as a function of their concentration. A general method to obtain accurate measurement of this effect is introduced and applied, improving the accuracy of model predictions. Predicting the rate of evaporation using the developed model, consistent and repeatable evaporation rates ranging from 0.7–6.9 g/min were achieved. Applying the column as a controllable evaporator, the concentration of a dilute feed stream was increased in a single equilibrium stage and coupled to a crystallizer. The configured system achieved a steady state of controllable operation over a duration of 5 hours

During the coating and drying of thin polymer-particle composites, the particle geometry has a big impact on the prediction of concentration profiles in the dry film. In this work, a plate-like geometry is used to evaluate the mass transport of the particles with the aspect ratio as a variable. The experimental determination of the viscosity and sedimentation rates allows to simulate concentration profiles in the wet film while drying. A previous simulation model was automatized to describe the drying of the plate-like particles-polyvinyl alcohol-water material system using COMSOL with the initial concentration, aspect ratio, Péclet number, and Sedimentation number as input parameters. The results are summarized in drying regime maps, which show an increase of the evaporation regime, when the aspect ratio decreases due to lower particle mobility. This shows the importance of the geometry while predicting the particle distribution in the dry film and designing coating and drying processes.

Stretchable gas barrier films achieved by hydrogen-bond self-assembly of nano-brick multilayers

Product formulations for industrial processes are typically developed at lab-scale. However, the mixing conditions are not easily mimicked in the lab. A rotational device is proposed in this work as a fast lab-scale formulation development, which enables mimicking the mixing conditions in the industrial process. The geometrical configurations of the rotational device are from rheometry devices (plate-plate and cone-plate). The main advantages of this method are the small amounts of raw materials, and shorter testing times. This methodology is applied to an industrial case study, the Reaction Injection Moulding (RIM) process. The mixing length scales evolution in the rotational rheometer were matched to those in RIM machines. The main novelty of this work is the introduction of a protocol that bridges the processing conditions at lab using small amounts of raw materials to high throughput continuous flow reactors.

The Sabatier process is promising for carbon dioxide utilization and energy storage. However, the serious problem that limits more comprehensive industrial applications is catalyst deactivation due to the temperature runaway phenomenon. The inert particle dilution approach, including the mixing dilution method and layered dilution method is applied to solve this problem. Based on the lattice kinetic scheme-lattice Boltzmann method (LKS-LBM), the effects of three parameters in bed dilution structure reconstructed by the discrete element method (DEM) on temperature distribution and carbon conversion rate were discussed, so as to investigate the relationship between packing structure and temperature distribution. Furthermore, numerical results indicated that an optimal bed dilution structure, which not only can control the peak temperature below the critical temperature to avoid coking and sintering of catalyst, but also can improve the carbon conversion rate by almost 18% compared with the structure without dilution under the same circumstance.

The dynamic adsorption isotherms of CO2-EGR were measured by using a Intelligent Gravimetric Analysis system.In the beginning stage of CO2 injection, all the injected CO2 enters into the adsorbent and the mole fraction of CH4 (yCH4) keeps 1.0. The CH4 recovery factor (RCH4) increases. The during of this stage (tcd) depends on the selectivity of CO2 over CH4 ( SCO2/CH4). A adsorbent with large SCO2/CH4 has long tCD. When SCO2/CH4 is greater than 1.0, CO2 reduces the fraction of CH4 in the adsorbed phase (xCH4) and more CH4 is driven out. In the second stage,the injected CO2 competes with CH4 for adsorption. The cumulative RCH4 of this stage is much larger than that of the initial stage. However, yCH4 decrease sharply. pCH4 in the whole CO2 injection is always larger than that before CO2 injection, suggesting CH4 desorption results from the displacement by CO2 rather than from pressure depletion.

17,846 PPNs with the diamond-like topology were computationally screened to identify the optimal adsorbents for the removal of H2S and CO2 from humid natural gas based on the combination of molecular simulation and machine learning algorithms. The top-performing PPNs with the highest adsorption performance scores (APS) were identified based on their adsorption capacities and selectivity for H2S and CO2. The strong affinity between water molecules and the framework atoms has a significant impact on the adsorption selectivity of acid gases. We proposed two main design paths (LCD ≤ 4.648 Å, Vf ≤ 0.035, PLD ≤ 3.889 Å or 4.648 Å ≤ LCD ≤ 5.959 Å, ρ ≤ 837 kg·m-3) of high-performing PPNs. We also found that artificial neural network (ANN) could accurately predict the APS of PPNs. N-rich organic linkers and highest isosteric adsorption heat of H2S and CO2 are main factors that could enhance natural gas sweetening performance.

A new method for integrated ionic liquid (IL) and absorption process design is proposed where a rigorous rate-based process model is used to incorporate absorption thermodynamics and kinetics. Different types of models including group contribution models and thermodynamic models are employed to predict the process-relevant physical, kinetic, and thermodynamic (gas solubility) properties of ILs. Combining the property models with process models, the integrated IL and process design problem is formulated as an MINLP optimization problem. Unfortunately, due to the model complexity, the problem is prone to convergence failure. To lower the computational difficulty, tractable surrogate models are used to replace the complex thermodynamic models while maintaining the prediction accuracy. This provides an opportunity to find the global optimum for the integrated design problem. A pre-combustion carbon capture case study is provided to demonstrate the applicability of the method. The obtained global optimum saves 14.8% cost compared to the Selexol process.

Adsorption of CO2 from post-combustion flue gas is one of the leading candidates for globally-impactful carbon capture systems. This work highlights opportunities and limitations of sub-ambient CO2 capture processes utilizing a multi-stage separation process. A hybrid process design using a combination of pressure-driven separation of CO2 from flue gas followed by CO2-rich product liquefaction to produce high purity (>99%) CO2 at pipeline conditions is considered. The economic viability of applying pressure swing adsorption (PSA) processes using fiber sorbent contactors with internal heat management were found to be most influenced by the productivity of the adsorption system. Three exemplar fiber sorbents (MIL-101(Cr), UiO-66, and zeolite 13X) were considered for application in the sub-ambient process of PSA unit. MIL-101(Cr) and UiO-66 fiber composites were estimated to have costs of capture as low as $61/tonne CO2.

This paper investigates the effect of inlet shape, entrance length and turbulence promoters on mass transfer by using 3D printed electrolyzers. Our results show that the inlet design can promote turbulence and lead to an earlier transition to turbulent flow. The Reynolds number at which the transition occurs can be predicted by the ratio of the cross-sectional area of the inlet to the cross-sectional area of the electrolyzer channel. A longer entrance length results in more laminar behavior and a later transition to turbulent flow. With an entrance length of 550mm, the inlet design did no longer affect the mass transfer performance significantly. The addition of gyroid type turbulence promoters resulted in a factor 2 to 4 increase in mass transfer depending on inlet design, entrance length and the type of promoter. From one configuration to another, there was a minimal variation in pressure drop (<16 mbar).

This study develops a model to predict the CO2 hydrate layer thickness. As to achieve this, we need the mass transfer coefficients at the interface between water phase and CO2 hydrate layer and the diffusion coefficients in CO2 hydrate. Firstly, we conducted the visualization experiment of CO2 hydrate layer dissolution behavior. From the experiment, we obtain the mass transfer coefficient on the CO2 hydrate layer. The experimental results show good agreement with the existing empirical equation. Secondly, we conducted the molecular dynamics simulation of CO2 hydrate to obtain the self-diffusion coefficients of CO2 and H2O molecules. As to calculate the self-diffusion coefficients, we identified inter-cage hopping and intra-cage movement of molecules based on each molecule travel distance. Finally, the results indicate that the kinetic model we proposed reproduce the layer thickness on the order.

Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of open-source molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility.

Cylindrical lamps are usually equipped in the tubular UV reactor to offer UV radiation. This paper describes the axisymmetric characteristics of UV radiation from the cylindrical UV lamp. Axisymmetric lamp emission models are developed in a two-dimensional axisymmetric space for the line source, the superficial source and the volumetric source. The present axisymmetric lamp emission models are easy to understand and of simple mathematical expressions. The experimental data in literature is used to validate the present axisymmetric lamp emission models. Good agreements have been obtained between the experimental data and the computations. A comparison show that the present models obtain the identical results as previous models.