Transient response of two‐layer slot coating flows to periodic disturbances

Coating uniformity requirement is becoming more severe as new products come into the market. Coating processes have to be designed not only based on the steady‐state operation but also taking into account how the flow responds to ongoing disturbances on process conditions. These disturbances may lead to thickness variation on the deposited liquid layers that may be unacceptable for product performance. This study extends available transient analysis of single‐layer slot coating to determine the amplitude of the oscillation of each individual coated layer in two‐layer slot coating process in response to small periodic perturbation on different operating parameters. The predictions were obtained by solving the complete transient Navier–Stokes equations for free surface flows. The results show the most dangerous perturbations and how the deposited film thickness variations of each layer can be minimized by changing the geometry of the die lip and liquid viscosities. © 2015 American Institute of Chemical Engineers AIChE J, 61: 1699–1707, 2015     

Experimental and modeling analysis of diffusive release from single‐shell microcapsules

There is much experimental and mathematical work that describes chemical transport from multilayered films of planar geometries. There is less so, however, for chemical transport from multilayered spheres, a common structure for controlled‐release materials. Based on the Sturm–Liouville approach of Ramkrishna and Amundson (1974), explicit analytical solutions for the concentration profiles and release kinetics from spherical capsules are presented. Fluorescent dye‐release studies using single‐shelled microspheres called nanoparticle‐assembled capsules were performed to validate the model for uniformly and nonuniformly sized capsules. The combined experiment‐modeling approach allows optical microscopy images and release measurements to be readily analyzed for estimating diffusion coefficients in capsule core and shell walls. © 2009 American Institute of Chemical Engineers AIChE J, 2009     

Pilot‐scale investigation and CFD modeling of particle deposition in low‐dust monolithic SCR DeNOx catalysts

Deposition of particles in selective catalytic reduction DeNO_x monolithic catalysts was studied by low‐dust pilot‐scale experiments. The experiments showed a total deposition efficiency of about 30%, and the deposition pattern was similar to that observed in full‐scale low‐dust applications. On extended exposure to the dust‐laden flue gas, complete blocking of channels was observed, showing that also in low‐dust applications soot blowing is necessary to keep the catalyst clean. A particle deposition model was developed in computational fluid dynamics, and simulations were carried out assuming either laminar or turbulent flow. Assuming laminar flow, the accumulated mass was underpredicted with a factor of about 17, whereas assuming turbulent flow overpredicted the experimental result with a factor of about 2. The simulations showed that turbulent diffusion in the monolith channels and inertial impaction and gravitational settling on the top of the monolith were the dominating mechanisms for particle deposition on the catalyst. © 2013 American Institute of Chemical Engineers AIChE J, 59: 1919–1933, 2013     

The effect of particle rotation on the motion and rejection of capsular particles in slit pores

The results from a two‐dimensional computational model describing the motion of capsule‐shaped particles in a slit pore under small Re conditions are reported. Average particle velocities and particle rejection coefficients were determined for capsules with aspect ratios of 2 and 4. Two different approaches were used to characterize particle rotation and hydrodynamic particle‐pore wall interactions. In one approach, all sterically allowed particle orientation angles had equal probability, i.e., infinite rotational diffusion was assumed. In the second approach, particles were allowed to freely rotate in the pore; particle orientations were dictated by hydrodynamic forces acting on the particle surface and rotational particle diffusion was neglected. Minimal lateral migration across the pore was observed for the freely rotating particles. Although particle alignment was observed for the freely rotating particles, rejections predicted from the two approaches were found to be in close agreement. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2828–2836, 2018     

Self‐assembly of folic acid in aqueous media

The self‐assembly of folic acid solutions at low concentrations, which has implications in its possible use as a drug delivery carrier, is presented. X‐ray diffraction (XRD) is used to show that folic acid has ordered structures in solution at concentrations lower than 1 wt %, but only in its ionized state. Various microscopy techniques and rheological studies are used to show existence of different phases of the ordered structures in the solution phase as well as the properties of this complex fluid. In conjunction with semiempirical calculations and molecular dynamics simulations, the XRD studies help to understand the mechanisms of formation of the ordered phase as well as the structure in solution. © 2013 American Institute of Chemical Engineers AIChE J, 59: 1360–1368, 2013     

Direct numerical simulation of the turbulent flow in a baffled tank driven by a Rushton turbine

We present a direct numerical simulation (DNS) of the turbulent flow in a baffled tank driven by by a Rushton turbine. The DNS is compared to a Large Eddy Simulation (LES), a Reynolds Averaged Navier‐Stokes (RANS) simulation, Laser Doppler Velocimetry data, and Particle Image Velocimetry data from the literature. By Reynolds averaging the DNS‐data, we validate the turbulent viscosity hypothesis by demonstrating strong alignment between the Reynolds stress and the mean strain rate. Although the turbulent viscosity ν_T in the DNS is larger than in the RANS simulation, the turbulent viscosity parameter C_μ = ν_T?/k², is an order of magnitude smaller than the standard 0.09 value of the k‐? model. By filtering the DNS‐data, we show that the Smagorinsky constant C_S is uniformly distributed over the tank with C_S ≈ 0.1. Consequently, the dynamic Smagorisnky model does not improve the accuracy of the LES. © 2012 American Institute of Chemical Engineers AIChE J, 2012     

Experimental and numerical investigation of the dynamics of loop seals in a large‐scale DFB system under hot conditions

The dynamics of the loop seals in a large‐scale dual fluidized bed (DFB) system is investigated as a function of variations in the flux of the bed material through the seal and changes in the bed material density. These investigations are performed numerically with a computational fluid dynamics (CFD) model and experimentally for the loop seals of the Chalmers 2–4 MW_th DFB gasifier. Both experiments and simulations show that more of the aeration gas leaves the loop seal in the direction of the solids when a low‐density bed material (silica) is used rather than a high‐density one (bauxite). The simulations also reveal homogeneous fluidization in a vertical connection to the loop seal, whereas an inclined connection yields heterogeneous fluidization. The minor discrepancies between the experiments and simulations with silica are attributed to particle agglomeration, and it is proposed that CFD models applied to loop seals should account for this phenomenon. © 2015 American Institute of Chemical Engineers AIChE J, 61: 3580–3593, 2015     

Drop printing of pharmaceuticals: Effect of molecular weight on PEG coated‐naproxen/PEG 3350 solid dispersions

Solid dispersions have been used to enhance the bioavailability of poorly water‐soluble active pharmaceutical ingredients (APIs). However, the solid‐state phase, compositional uniformity, and scale‐up problems are issues that need to be addressed. To allow for highly controllable products, the drop printing (DP) technique can provide precise dosages and predictable compositional uniformity of APIs in two‐/three‐dimensional structures. DP was used to prepare naproxen (NAP)/polyethylene glycol 3350 (PEG 3350) solid dispersions with PEG coatings of different molecular weights (MWs). A comparison of moisture‐accelerated crystallization inhibition by different PEG coatings was assessed. Scanning electron microscopy, second harmonic generation microscopy, and differential scanning calorimetry analysis were performed to characterize the morphology and quantify the apparent crystallinity of NAP within the solid dispersions. Thermogravimetric analysis was employed to measure the water content within each sample. The results suggest that the moisture‐accelerated crystallization inhibition capability of the PEG coatings increased with increasing MW of the PEG coating. Besides, to demonstrate the flexibility of DP technology on manufacturing formulation, multilayer tablets with different PEG serving as barrier layers were also constructed, and their dissolution behavior was examined. By applying DP and appropriate materials, it is possible to design various carrier devices used to control the release dynamics of the API. © 2015 American Institute of Chemical Engineers AIChE J, 61: 4502–4508, 2015     

散相液滴在搅拌萃取塔内的停留时间分布

A resident time model is proposed to evaluate the performance of agitated extraction columns. In this model, the resident time of dispersed drops is simulated with the discrete phase modeling, where the continuous phase and the dispersed phase （drops） are described by the single-phase Navier-Stokes （turbulence） model and Lagrangian model, respectively. The interaction of dispersed phase and continuous phase is neglected for the low concentration of drop in the cases studied. The statistical parameters of drops （the average resident time and standard deviation） under different operation conditions are computed for four columns. The relation of the above statistical parameters with the performance of columns is discussed and the criterions for an optimal compartment are outlined. Our results indicate that the resident time model is useful to evaluate the performance and optimize the design of extraction columns.     

静电纺丝制备聚己内酯载药纤维工艺参数研究

选用聚己内酯作为载体材料、5-氟尿嘧啶作为承载药物,研究了静电纺丝过程中纺丝液浓度、纺丝电压及收集距离对纤维直径的影响,对制备的聚己内酯载药纤维膜进行元素检测分析及力学性能测试,通过体外药物释放实验,验证了聚己内酯载药纤维膜药物控释的效果.结果表明,随着纺丝液的浓度和收集距离增加,纤维的平均直径增大;随着纺丝电压增加,...     

模拟分析绒毛运动对传质和吸收过程的强化

消化器官内壁有着多级多尺度结构且运动方式复杂,理解其在消化吸收过程中的作用对人类健康具有重要意义。着眼于人体小肠绒毛,从化学工程师的独特视角出发,建立多物理场耦合模型描述小肠绒毛运动驱动下的营养物质传递与吸收。成功应用动网格方法实现绒毛往返周期运动。同时建立分析方法,量化传质与吸收效果。模拟结果显示绒毛沿着小肠管路轴向的往返运动,可以形成两个特征涡流,有效强化绒毛间流体和外部流体的交换,减小径向传质阻力。绒毛顶部在吸收中起到了关键作用。绒毛运动周期越小,最大传质增强因子越高,吸收量越大。绒毛越高,最大传质增强因子越高,再加上吸收面积越大,总吸收量会显著提升。对于900mm高的绒毛,在运动周期为6 s情况下,传质效果比绒毛不运动时的传质效果提升超过500%。     

A multiscale,biophysical model of flow‐induced red blood cell damage

A new model for mechanically induced red blood cell damage is presented. Incorporating biophysical insight at multiple length scales, the model couples flow‐induced deformation of the cell membrane (～10 µm) to membrane permeabilization and hemoglobin transport (～100 nm). We estimate hemolysis in macroscopic (above ～1 mm) 2‐D inhomogeneous blood flow by computational fluid dynamics (CFD) and compare results with literature models. Simulations predict the effects of local flow field on RBC damage, due to the combined contribution of membrane permeabilization and hemoglobin transport. The multiscale approach developed here lays a foundation for a predictive tool for the optimization of hydrodynamic and hematologic design of cardiovascular prostheses and blood purification devices. © 2014 American Institute of Chemical Engineers AIChE J, 60: 1509–1516, 2014     

Quantifying the uncertainty introduced by discretization and time‐averaging in two‐fluid model predictions

The two‐fluid model (TFM) has become a tool for the design and troubleshooting of industrial fluidized bed reactors. To use TFM for scale up with confidence, the uncertainty in its predictions must be quantified. Here, we study two sources of uncertainty: discretization and time‐averaging. First, we show that successive grid refinement may not yield grid‐independent transient quantities, including cross‐section–averaged quantities. Successive grid refinement would yield grid‐independent time‐averaged quantities on sufficiently fine grids. Then a Richardson extrapolation can be used to estimate the discretization error, and the grid convergence index gives an estimate of the uncertainty. Richardson extrapolation may not work for industrial‐scale simulations that use coarse grids. We present an alternative method for coarse grids and assess its ability to estimate the discretization error. Second, we assess two methods (autocorrelation and binning) and find that the autocorrelation method is more reliable for estimating the uncertainty introduced by time‐averaging TFM data. © 2017 American Institute of Chemical Engineers AIChE J, 63: 5343–5360, 2017     

Tuning the Mechanical Properties of BIEE‐Crosslinked Semi‐Interpenetrating,Double‐Hydrophilic Hydrogels

Double‐hydrophilic, semi‐interpenetrating (semi‐IPN) hydrogels are synthesized by encapsulating hydrophilic polyvinylpyrrolidone (PVP) linear chains in structure‐defined 1,2‐bis‐(2‐iodoethoxy)ethane (BIEE)‐crosslinked (poly(2‐(dimethylamino)ethyl methacrylate) (pDMAEMA) hydrogels. A series of semi‐IPN double‐hydrophilic hydrogels are prepared in which the pDMAEMA/BIEE content is kept the same and only the PVP content is varied, from 0 up to 33 wt%. The mechanical properties of the water‐swollen hydrogels are experimentally evaluated under unconfined compressive loading conditions, while a nonlinear hyperelastic constitutive equation is used to predict their mechanical response. No significant difference is found in the mechanical response of the semi‐IPN PVP/pDMAEMA/BIEE hydrogel containing 5 wt% PVP compared to the pDMAEMA/BIEE analog, however, for greater loading percentages (15 and 33 wt% of PVP), the semi‐IPN hydrogels exhibit less stiffness/higher ductility. Furthermore, in vitro biocompatibility studies are carried out for the pDMAEMA/BIEE and the semi‐IPN PVP/pDMAEMA/BIEE, indicating that both the formulations exhibit no toxicity in cultured cells.     

A simple model for simulation of particle deaggregation of few‐particle aggregates

A proper mechanistic understanding of the deaggregation process of small colloidal particle aggregates is of generic importance within many fields of science and engineering. The methodology for modeling colloidal deaggregation is currently limited to analytical solutions in the two‐particle case and time consuming numerical algorithms, such as Brownian Dynamics (BD) simulations, for many‐particle aggregates. To address this issue, a simplified alternative model that describes deaggregation of few‐particle aggregates is presented. The model includes end‐particle deaggregation and a particle reconfiguration mechanism, which are the two most important mechanisms for deaggregation. Comparison of the calculated first passage time distribution for various two‐, three‐, four‐, and five‐particle aggregates with the corresponding result using BD simulations confirms the validity of the model. It is concluded that the dominating mechanism behind deaggregation can be quantified using a deaggregation number, which reflects the time scale for reconfiguration relative to the time scale for end‐particle deaggregation. © 2014 American Institute of Chemical Engineers AIChE J, 60: 1863–1869, 2014