Surface wettability effect on fluid transport in nanoscale slit pores

The surface wettability effect on fluid transport in nanoscale slit pores is quantitatively accessed by using non‐equilibrium molecular dynamics (NEMD) simulation incorporating with density functional theory (DFT). In particular, the slip lengths of benzene steady flows under various wetting conditions are computed with NEMD simulations and a quasi‐general expression is given, while the structural properties are investigated with DFT. By taking into account the inhomogeneity of fluid density inside pore, we find that the conventional flux enhancement rate is associated with both the molecule slipping and geometrical confinement, and it becomes drastically high in solvophobic pores especially when the pore size is of several fluid diameters. In good agreement with experimental results, we further show that the wettability effect competes with pore size effect in determining the flux after pore inner surface modification, and a high flux can be achieved when the deposited layer is solvophobic yet thin. © 2016 American Institute of Chemical Engineers AIChE J, 63: 1704–1714, 2017     

Extraction with Spinodal Decomposition – Experiment and Simulation

Experimental results on the growth and velocity of droplets (up to 0.45 mm/s) during the temperature‐induced phase separation of the 3‐methoxypropionitrile/water solvent system as well as a variety of theoretical methods used to study the demixing dynamics are presented. Due to computational costs, the simulation with Molecular Dynamics (MD) is feasible only for very short times (ps) and miniscule boxes (Å). Dissipative Particle Dynamics (DPD), where a coarse‐grained model of the system is employed, allows nanosecond simulations in a box with more than 13 million atoms in a diffusion‐dominated regime. Finally, the influence of the diffusion/convection ratio during the separation in the μs scale is studied by use of a code based on Model H for both instantaneous and non‐instantaneous quenching cases. Structural information and macroscopic parameters, such as interfacial tension, can be derived from the molecular simulations.     

An analytical model for steady coextrusion of viscoplastic fluids in thin slit dies with wall slip

Coextrusion is widely used to fabricate multilayered products with each layer providing a separate functionality, including barrier resistance to gases, strength, and printability. Here an analytical model of the coextrusion die flow of two incompressible, viscoplastic fluids in a slit die, subject to nonlinear wall slip and under fully developed and isothermal conditions, is developed to allow the prediction of the steady‐state velocity and shear stress distributions and the flow rate versus pressure gradient relationship. The resulting model is applied to the coextrusion of two layers of viscoplastic fluids in a thin rectangular slit die (slit gap, h ? slit width, W). The analytical solution recognizes a number of distinct flow conditions (eleven cases) that need to be treated separately. The solutions for all eleven cases are provided along with an apriori identification methodology for the determination of the applicable case, given the shear viscosity and wall slip parameters of the two viscoplastic fluids, the slit geometry and the flow conditions. Simplifications of the model would provide the solutions for the fully developed and isothermal coextrusion flows of any combination of Hershel‐Bulkley, Bingham, power‐law and Newtonian fluids with or without wall slip at one or both walls of the slit die. POLYM. ENG. SCI., 2010. © 2009 Society of Plastics Engineers     

Integrated simulations of structural performance,molding process,and warpage for gas‐assisted injection‐molded parts. III. Simulation of cyclic,transient variations in mold wall temperatures

Whether it is feasible to perform an integrated simulation for structural analysis, process simulation, as well as warpage calculation based on a unified CAE model for gas‐assisted injection molding (GAIM) is a great concern. In the present study, numerical algorithms based on the same CAE model used for process simulation regarding filling and packing stages were developed to simulate the cooling phase of GAIM considering the influence of the cooling system. The cycle‐averaged mold cavity surface temperature distribution within a steady cycle is first calculated based on a steady‐state approach to count for overall heat balance using three‐dimensional modified boundary element technique. The part temperature distribution and profiles, as well as the associated transient heat flux on plastic–mold interface, are then computed by a finite difference method in a decoupled manner. Finally, the difference between cycle‐averaged heat flux and transient heat flux is analyzed to obtain the cyclic, transient mold cavity surface temperatures. The analysis results for GAIM plates with semicircular gas channel design are illustrated and discussed. It was found that the difference in cycle‐averaged mold wall temperatures may be as high as 10°C and within a steady cycle, part temperatures may also vary ∼ 15°C. The conversion of gas channel into equivalent circular pipe and further simplified to two‐node elements using a line source approach not only affects the mold wall temperature calculation very slightly, but also reduces the computer time by 95%. This investigation indicates that it is feasible to achieve an integrated process simulation for GAIM under one CAE model, resulting in great computational efficiency for industrial application. © 1999 John Wiley & Sons, Inc. J Appl Polym Sci 71: 339–351, 1999     

A simple and effective model for cross‐flow microfiltration and ultrafiltration

A semi‐theoretical unsteady‐state model for the flux in cross‐flow microfiltration and ultrafiltration has been developed. The model predicts fouling behaviour for a wide range of particle sizes and foulant concentrations. The developed model uses only two coefficients, k₁ and k₂, incorporating both the influences of the cake formation and the shear cleaning of the membrane, to describe flux decline. These two parameters were found to be almost independent of the operating conditions. The model provides both a fundamental understanding of the key physical phenomena governing flux decline and a rational basis for the design of an improved and modified cross flow filters.     

An analytical model for real gas flow in shale nanopores with non‐circular cross‐section

An analytical model for gas transport in shale media is proposed on the basis of the linear superposition of convective flow and Knudsen diffusion, which is free of tangential momentum accommodation coefficient. The present model takes into the effect of pore shape and real gas, and is successfully validated against experimental data and Lattice–Boltzmann simulation results. Gas flow in noncircular nanopores can be accounted by a dimensionless geometry correction factor. In continuum‐flow regime, pore shape has a relatively minor impact on gas transport capacity; the effect of pore shape on gas transport capacity enhances significantly with increasing rarefaction. Additionally, gas transport capacity is strongly dependent of average pore size and streamline tortuosity. We also show that the present model without using weighted factor can describe the variable contribution of convective flow and Knudsen diffusion to the total flow. As pressure and pore radius decrease, the number of molecule‐wall collisions gradually predominates over the number of intermolecule collisions, and thus Knudsen diffusion contributes more to the total flow. The parameters in the present model can be determined from independent laboratory experiments. We have the confidence that the present model can provide some theoretical support in numerical simulation of shale gas production. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2893–2901, 2016     

A simplified model for predicting the ignition of FRP composites with validation using intermediate‐scale fire experiment data

This study presents a simplified theoretical model to predict the ignition of FRP composites of general thermal thickness (GTT) subjected to one‐sided heating. A simplified GTT heat transfer model to predict the surface temperature of GTT composite panels was developed, and the exposed surface temperature was used as ignition criterion. To validate the GTT model, intermediate scale calorimeter fire tests of E‐glass fiber reinforced polyester composite panels at three heat flux levels were performed to obtain intermediate‐scale fire testing data in a controlled condition with well‐defined thermal boundary conditions. The GTT model was also verified by using results from finite element modeling predictions. This model can be used to estimate the surface temperature increase, time‐to‐ignition, and mass loss of FRP composites for fire safety design and analysis. Copyright © 2013 John Wiley & Sons, Ltd.     

Numerical and experimental evaluation of heat transfer in helically corrugated tubes

The enhancement of convective heat transfer in single‐phase heat transfer through the use of helicoidally corrugated tubes has been studied numerically. By comparing the large eddy simulation (LES) results with detailed Stereo‐PIV and Liquid Crystal Thermography measurements obtained at the von Karman Institute for Fluid Dynamics (VKI), a validated numerical framework was obtained. Heat transfer enhancements of 83–119% were seen, at the cost of pressure losses that were approximately 5.6 to 6.7 times higher than for a bare tube. To extrapolate the results to industrial Reynolds numbers at which experimental data is scarce, the simulation data was used to develop an improved near‐wall Reynolds stress transport model (RSTM) that more accurately describes the heat flux vector. Comparison of both global and local flow characteristics at different Reynolds numbers confirms that the approach allows more accurate predictions over a wider range of design and operating parameters than using two‐equation turbulence models, while the computational cost is still significantly lower than LES. © 2017 American Institute of Chemical Engineers AIChE J, 64: 1702–1713, 2018     

The application of an extrusion slit die in the rheological measurements of polyethylene composites with calcium carbonate using an in‐line rheometer

This article has reported the results of rheological testing of low‐density polyethylene (LDPE) and its calcium carbonate composites containing 7, 14, 21, and 28 wt% filler, respectively. The polymer composites were produced in a twin‐screw extrusion process. The assessment of the rheological properties of the polymeric materials was made under extrusion process conditions, using an in‐line rheometer with an extrusion slit die (W = 20, H = 2, L = 150 mm), at temperatures of 170°C, 180°C, and 190°C, respectively. The rheological parameters were determined based on the Ostwald‐de‐Waele power law model. The employed testing stand enabled the assessment of the effect of filler addition and slit die temperature on the variations in viscosity, power law index (n), consistency index (K), maximum flow velocity (V_max), and maximum flow profiles (V_z), under the conditions of technological processing (extrusion) of plastics. POLYM. ENG. SCI., 59:E16–E24, 2019. © 2018 Society of Plastics Engineers     

A filtration model for prediction of local flux distribution and optimization of submerged hollow fiber membrane module

A filtration mathematical model was developed on the basis of complete mass balance and momentum balance for the local flux distribution prediction and optimization of submerged hollow fiber membrane module. In this model, the effect of radial permeate flow on internal flow resistance was considered through a slip parameter obtained from the local flux experiments. The effects of fiber length, inside diameter, and average operating flux on local flux distribution were investigated using this model. The predicted results were in good agreement with the experimental data obtained from literature. It was also found that the asymmetry distribution of local flux could be intensified with the increase of average operating flux and fiber length, but slowed down with the increase of fiber inside diameter. Furthermore, the simulation coupled with energy consumption analysis could efficiently predict and illustrate the relationship between fiber geometry and water production efficiency. © 2015 American Institute of Chemical Engineers AIChE J, 61: 4377–4386, 2015     

Molecular transport through mixed matrix membranes: A time‐dependent density functional approach

The transport properties of gases in mixed matrix membranes (MMMs) are important in materials design. Here, a novel time‐dependent density functional theory (TDDFT) method to study the transport properties of gases in MMMs is developed. The MMM is modeled by inserting a spherical filler into the continuous polymer phase, which is similar to the Maxwell model; additionally, the inhomogeneity of the filler and the molecular correlations were taken into account in the TDDFT method. Transport properties such as permeation, density profile, flux, and chemical potential are examined and discussed. TDDFT prediction of the permeation is found to be higher than that of the Maxwell model, and the filler‐polymer interface is key to tuning this effect, which also seems to be the dominating factor in the transport process on both the microscopic and macroscopic scale. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4586–4594, 2017     

Improving mixing characteristics with a pitched tip in kneading elements in twin‐screw extrusion

In twin‐screw extrusion, the geometry of a mixing element mainly determines the basic flow pattern, which eventually affects the mixing ability as well as the dispersive ability of the mixing element. The effects of geometrical modification, with both forward and backward pitched tips, of a conventional forward kneading disks element (FKD) in the pitched‐tip kneading disks element on the flow pattern and mixing characteristics are discussed. Numerical simulations of fully filled, nonisothermal polymer melt flow in the melt‐mixing zone were performed, and the flow pattern structure and the tracer trajectories were investigated. The pitched tips largely affect the inter‐disk fluid transport, which is mainly responsible for mixing. These changes in the local flow pattern are analyzed by the distribution of the strain‐rate state. The distribution of the finite‐time Lyapunov exponent reveals a large inhomogeneity of the mixing in FKD is suppressed both by the forward and backward tips. By the forward tips on FKD, the mixing ability is relatively suppressed compared to FKD, whereas for the backward tips on FKD, the mixing ability is enhanced while maintaining the same level of dispersion efficiency as FKD. From these results, the pitched tips on the conventional KD turn out to be effective at reducing the inhomogeneity of the mixing and tuning the overall mixing performance. © 2017 American Institute of Chemical Engineers AIChE J, 64: 1424–1434, 2018     

Flow distribution of hydrocarbon fuel in parallel minichannels heat exchanger

In this article, the flow distribution of the Chinese No. 3 jet fuel in parallel minichannels heat exchanger under high temperature condition was investigated. The models of PFR and choked flow were established based on the real fluid model. The formation mechanism of flow maldistribution of the fuel in the freely distributed channels was studied. It was found that: under low heat flux, the slight flow rate deviation will be spontaneously eliminated; under high heat flux, the slight deviation of flow rate and heat flux will be enlarged and result in the channel with smaller flow rate entering the coking region. The feasibility and influence factors of the control method of flow distribution based on choked flow were discussed. The experimental results indicated that the minichannels fuel‐cooled plate with choked flow could maintain uniform flow distribution when the total fuel outlet temperature reached 1035 K. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2781–2791, 2018     

Prediction of temperature,pressure, density,velocity distribution in H‐T‐H‐P gas wells

In this paper, we build a model of coupled differential equations concerning pressure, temperature density and velocity in H‐T‐H‐P (High Temperature‐High Pressure) gas wells according to the conservation of mass, momentum and energy. We present an algorithm‐solving model by the fourth‐order Runge–Kutta method. Basic data from the Dayi Well, 7100 m deep in China, are used for case history calculations and a sensitivity analysis is done for the model. Gas pressure, temperature, velocity and density along the depth of the well are plotted with different productions, different geothermal gradients and different thermal conductivities, intuitively reflecting gas flow law and the characteristics of heat transfer in formation. The results can provide a dynamic analysis of production for H‐T‐H‐P gas wells. © 2011 Canadian Society for Chemical Engineering     

Multi‐scale CFD simulation of operating diagram for gas–solid risers

Our recently presented multi‐scale computational fluid dynamics (CFD) approach has proven to be able to capture the choking phenomena in a circulating fluidized bed (CFB). However, how to transfer this capability to assist industrial operation remains to be explored. To this end, this paper presents further simulation results over the intrinsic flow regime diagram and the operating diagram for gas–solid risers, showing the variation of flow regimes with gas velocity and solids flux as well as riser height. It is confirmed that the choking in CFB risers, characterized by the saturation carrying capacity and the coexistence of both dense and dilute flows, holds clear‐cut definition in hydrodynamics. In physics, both the choking, non‐choking transitions, and the critical point in‐between are intrinsic nature of gas–solid riser flows; they initiate as functions of gas velocity and solids flux. In engineering operation, however, their appearances vary with the riser height used. As a result, the intrinsic flow regime diagram can be defined by the combination of gas velocity and solids flux, although it is hard to obtain in practice owing to the limitation of riser height. The operating diagram of a CFB should be, accordingly, height‐dependent in practice, demanding the riser height as a parameter besides commonly believed gas velocity and solids flux.     

Mathematical Modelling of Proton‐Conducting Solid Oxide Fuel Cells and Comparison with Oxygen‐Ion‐Conducting Counterpart

Proton‐conducting solid oxide fuel cells (H‐SOFC), using a proton‐conducting electrolyte, potentially have higher maximum energy efficiency than conventional oxygen‐ion‐conducting solid oxide fuel cells (O‐SOFC). It is important to theoretically study the current–voltage (J–V) characteristics in detail in order to facilitate advanced development of H‐SOFC. In this investigation, a parametric modelling analysis was conducted. An electrochemical H‐SOFC model was developed and it was validated as the simulation results agreed well with experimental data published in the literature. Subsequently, the analytical comparison between H‐SOFC and O‐SOFC was made to evaluate how the use of different electrolytes could affect the SOFC performance. In addition to different ohmic overpotentials at the electrolyte, the concentration overpotentials of an H‐SOFC were prominently different from those of an O‐SOFC. H‐SOFC had very low anode concentration overpotential but suffered seriously from high cathode concentration overpotential. The differences found indicated that H‐SOFC possessed fuel cell characteristics different from conventional O‐SOFC. Particular H‐SOFC electrochemical modelling and parametric microstructural analysis are essential for the enhancement of H‐SOFC performance. Further analysis of this investigation showed that the H‐SOFC performance could be enhanced by increasing the gas transport in the cathode with high porosity, large pore size and low tortuosity.     

Numerical and experimental studies for gas assisted extrusion forming of molten polypropylene

In this study, the experiments of gas‐assisted extrusion (GAE) for molten polypropylene were carried out under different gas pressures, the different extrudate deformations and sharkskin defects of melt were observed. To ascertain the effects of gas on melt extrusion, non‐isothermal numerical simulation of GAE based on gas/melt two‐phase fluid model was proposed and studied. In the simulations, the melt extruded profile, physical field distributions (velocities, pressure drop, and first normal stress difference) were obtained. Numerical results showed that the deformation degree of melt increased with increasing gas pressure, which was in good agreement with experimental results. It was demonstrated that the influence of gas pressure on the melt extrusion could be well reflected by GAE simulation based on gas/melt two‐phase fluid model rather than simplified‐GAE (SGAE) based on full‐slip wall boundary condition used in the past time. Experimental and numerical results demonstrate that the gas pressure induced first normal stress difference is the main reason of triggering flow behavior changes, extrudate deformations, and sharkskin defects of melt. Therefore, the reasonable controlling of gas pressure is a key in practice of GAE, and the gas layer and its influence should be considered in GAE numerical simulation. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 42682.     

Liquid holdup in concentric annuli during cocurrent gas‐liquid upflow

In the recent paper, an in‐depth investigation of liquid holdup during air‐water upflow through concentric annuli has been reported. The liquid holdup has been determined experimentally for the bubbly, slug and churn flow regimes. The drift flux model has been adopted for the theoretical estimation of holdup in the bubbly, dispersed bubbly and slug flow regimes. The pronounced effect of flow regime on this parameter as observed from experiments has been incorporated in the model by adopting different values of U₀, n and C₀. The asymmetry of the Taylor bubbles has been incorporated in the slug flow regime. The theoretical predictions exhibit a good agreement with the experimental data of the present work and that available in literature (Caetano et al., 1989b). The Hughmark's correlation is observed to correlate the churn flow data of the present work reasonably well.     

Bridging the gap between Graetz's and lévêque's analyses for mass/heat transfer in a channel with uniform concentration or flux at the wall

A new approximate solution which bridges the gap between the classical theories of Graetz and Lévêque for heat/mass transfer in channel flow is presented. The results include expressions, uniformly valid in the axial direction, for the mixing‐cup concentration (or temperature) profile 〈c〉 when transport towards the wall is slow (Dirichlet limit), and for the Sherwood number Sh when the wall flux can be considered uniform (Neumann limit). The technique employed provides insight into the mathematical structure of both quantities 〈c〉 (or conversion X_R) and Sh identifying explicitly the contributions from fully developed and developing behaviors, while maintaining accuracy in the transition region. Criteria to bound the different convection‐diffusion regimes are suggested, which critically systematize previous results. These results are important for model selection in the design and simulation, among others, of heat exchangers and wall‐coated microreactors where fast heterogeneous reactions occur. © 2011 American Institute of Chemical Engineers AIChE J, 58: 1880–1892, 2012     

Three‐Dimensional Numerical Simulation of Dense Pneumatic Conveying of Pulverized Coal in a Vertical Pipe at High Pressure

A two‐fluid model based on the kinetic theory of granular flow was used to study three‐dimensional steady state flow behavior of dense phase pneumatic conveying of pulverized coal in a vertical pipe, where the average solid concentration ranges from 11 % to 30 %, and the transport pressure ranges from 2.6 Mpa to 3.3 Mpa. Since the solid concentration is rather high, a k–?–k_p–?_p model which considers the turbulence interaction between the gas and particle phase, was incorporated into the two‐fluid model. The simulation results including profiles of gas and particle phase axial velocity, profiles of solid concentration, profiles of the turbulence intensity of the particle phase, as well as the value of the pressure gradient were reported. Then, the influences of solid concentration and transport pressure on the flow behaviors were discussed. The experiment was also carried out to validate the accuracy of the simulation results which showed that the predictions of pressure gradient were in good agreement with the experimental data. Simulation results indicate that the location of maximal solid concentration deviates from the pipe center and the deviation becomes more obvious with the solid concentration increasing, which is analogous to the phenomenon in the liquid/solid flow. Besides, pressure gradient declines as the transport pressure decreases, which is validated by experiment described in the paper. Moreover, the analysis indicates that it is necessary to consider the turbulence of particles for the simulation of dense phase pneumatic conveying at high pressure.