Volume‐of‐fluid‐based model for multiphase flow in high‐pressure trickle‐bed reactor: Optimization of numerical parameters

Aiming to understand the effect of various parameters such as liquid velocity, surface tension, and wetting phenomena, a Volume‐of‐Fluid (VOF) model was developed to simulate the multiphase flow in high‐pressure trickle‐bed reactor (TBR). As the accuracy of the simulation is largely dependent on mesh density, different mesh sizes were compared for the hydrodynamic validation of the multiphase flow model. Several model solution parameters comprising different time steps, convergence criteria and discretization schemes were examined to establish model parametric independency results. High‐order differencing schemes were found to agree better with the experimental data from the literature given that its formulation includes inherently the minimization of artificial numerical dissipation. The optimum values for the numerical solution parameters were then used to evaluate the hydrodynamic predictions at high‐pressure demonstrating the significant influence of the gas flow rate mainly on liquid holdup rather than on two‐phase pressure drop and exhibiting hysteresis in both hydrodynamic parameters. Afterwards, the VOF model was applied to evaluate successive radial planes of liquid volume fraction at different packed bed cross‐sections. © 2009 American Institute of Chemical Engineers AIChE J, 2009     

Experimental Study on Flow Behavior in a Gas‐Solid Fluidized Bed for the Methanol‐to‐Olefins Process

A cold model experimental system is established to investigate the flow behavior in a gas‐solid fluidized bed for the methanol‐to‐olefins process catalyzed by SAPO‐34. The system comprises a gas distributor in a F 300 × 5000 mm acrylic column, double fiber optic probe system and a series of cyclones. The experiments are carried out under conditions of atmospheric pressure and room temperature with different superficial velocities (0.3930–0.7860 m s^–1) and different initial bed heights (600–1200 mm). The effects of radial distance, axial distance, superficial gas velocity, and initial bed height on the solid concentration and particle velocity in the bed are discussed. The time‐averaged solid concentration and rising particle velocity profiles under different conditions are obtained. The results show that an increase in the value of r/R or initial bed height results in an increase in the solid concentration but a decrease in the rising particle velocity in the dense phase area, while improvement of the superficial gas velocity has a negative influence on the solid concentration but results in an increase in the rising particle velocity.     

Importance of proper hydrodynamics modelling in fixed‐bed reactors: Fischer‐Tropsch synthesis study case

The importance of hydrodynamics, particularly gas density, superficial gas velocity, and total pressure in axial and radial directions, was analyzed for the modelling of a catalytic reactor using a non‐isothermal pseudo‐homogeneous approach. The modelling of a fixed‐bed reactor in one and two stages for CO conversion by Fischer‐Tropsch synthesis was taken as a study case. For the validation of the proposed model, the results of the simulations for the CO conversion and temperature profiles were compared with experimental data reported in the literature. Simulations for CO conversion and reactor temperature profiles confirmed the model's ability to predict the selectivity of the liquid products in the Fischer‐Tropsch synthesis reactor in one and two stages. The proposed model predicts more suitable profiles of CO conversion and temperature along the reactor, which makes it a more robust and efficient tool for design, optimization, and control purposes.     

Combustion Mechanism of Consolidated Mixtures of 5‐amino‐1H‐tetrazole with Potassium Nitrate or Sodium Nitrate

Recently, 5‐amino‐1H‐tetrazole is developed for practical use as a substitute for sodium azide, which is conventionally used as a fuel component of gas generating agents for automobile airbags. In this study, the combustion mechanisms of the mixtures 5‐amino‐1H‐tetrazole/potassium nitrate and 5‐amino‐1H‐tetrazole/sodium nitrate have been examined. It has been found that the Granular Diffusion Flame model is applicable to the tested samples even when a molten layer exists at the burning surface. In addition, it is shown that within the pressure range of 1–5 MPa, the greatest factor which affects the burning rate is the diffusion process. It is also demonstrated that the fuel component decomposes first, and the oxidizer decomposes next. Meanwhile, it has also been confirmed that the burning rate increases with an increase in pressure because the flame approaches the burning surface and the amount of heat transfer to the solid phase increases. In spite of a decrease in the amount of heat transfer from the gas phase to the solid phase and an increase in the thickness of the condensed phase reaction zone for a mixture with higher fuel content, there are little differences in the burning rates probably because of an increase in the rate of decomposition of the solid phase.     

Unified correlation for overall gas hold‐up in bubble column reactors for various gas–liquid systems using hybrid genetic algorithm‐support vector regression technique

The objective of this study is to collect the data on overall gas hold‐up (∈_G) for bubble column reactors handling various gas–liquid systems and further develop a unified data‐driven model for the estimation of the same. In this work, around 3300 experimental points for ∈_G have been collected from 85 open sources spanning the years 1963–2008. The data‐driven model for overall gas hold‐up has been established using hybrid Genetic Algorithm‐Support Vector Regression (GA‐SVR)‐based methodology. In the present study, GA has been used for nonlinear rescaling of the parameters. These exponentially scaled parameters are subsequently subjected for SVR training. The technique is an extension of conventional SVR technique, showing relatively enhanced results. The proposed hybrid model is based on various prominent design and operating parameters (15 in number) which includes superficial gas velocity, superficial liquid velocity, gas density, molecular weight of gas, sparger type, sparger hole diameter, number of sparger holes, liquid viscosity, liquid density, liquid surface tension, ionic strength of liquid, operating temperature, operating pressure, liquid height, and the column diameter. The estimations made by the SVR‐based unified model for ∈_G shows an excellent agreement with actual values with estimation accuracy of 98.5% and % AARE of 9.32%. For ease in applicability and ready reference of the practicing engineers, the hybrid GA‐SVR‐based model in the form of software and the entire database for ∈_G has been uploaded on the link http://www.esnips.com/web/UICT‐NCL .     

High‐throughput and comprehensive prediction of H2 adsorption in metal‐organic frameworks under various conditions

High‐throughput prediction of H₂ adsorption in metal‐organic framework (MOF) materials has been extended from a few specific conditions to the whole T, p space. The prediction is based on a classical density functional theory and has been implemented over 712 MOFs in 441 different conditions covering a wide range. Some testing materials show excellent behavior at low temperatures and obvious improvement at high temperatures compared to conventional MOFs. The structures of the best MOFs at high and low temperatures are totally different. Linear and nonlinear correlations between the two Langmuir parameters have been found at high and low temperatures, respectively. According to the analysis of the excess uptake, we found that the saturated pressure increases along with temperature in the low temperature region but decreases in the high temperature region. © 2015 American Institute of Chemical Engineers AIChE J, 61: 2951–2957, 2015     

Fine‐structure and physical properties of polyethylene fibers in high‐speed spinning. I. Effect of melt‐flow rate in the high‐density polyethylene

High‐density polyethylene (HDPE) fibers, obtained from a melt‐flow rate (g/10 min) of 11 and 28, was produced by a high‐speed melt‐spinning method in the range of take‐up velocity from 1 to 8 km/min and from 1 to 6 km/min, respectively. The change of fiber structure and physical properties with increasing take‐up velocity was investigated through birefringence, wide‐angle X‐ray diffraction (WAXD), differential scanning calorimetry (DSC), a Rheovibron, and a Fafegraph‐M. With an increase in take‐up velocity, the birefringence showed a sigmoidal increase, which has distinct changes in the range of 1–5 km/min. Throughout the whole take‐up velocities, the birefringence of HDPE(11) was higher than that of HDPE(28). With increasing take‐up velocity, the crystalline orientation was transformed from a‐axis orientation to c‐axis orientation. These crystalline relaxations are confirmed by the tan δ peak of high‐speed spun HDPE fibers. The intensity of the crystalline relaxation peak decreases with increasing take‐up velocity in both HDPE(11) and HDPE(28). As above, the crystalline relaxation peaks shift to lower temperature with increasing take‐up velocity. With increasing take‐up velocity, the ultimate strain decreases while both specific stress and the initial modulus increase. The mechanical behavior may be closely related to, as investigated by birefringence, orientation of the amorphous region, etc., the take‐up velocity. © 2000 John Wiley & Sons, Inc. J Appl Polym Sci 77: 1182–1195, 2000     

The effect of system pressure on gas‐liquid slug flow in a microchannel

Characteristics of gas‐liquid two‐phase flow under elevated pressures up to 3.0 MPa in a microchannel are investigated to provide the guidance for microreactor designs relevant to industrial application. The results indicate that a strong leakage flow through the channel corners occurs although the gas bubbles block the channel. With a simplified estimation, the leakage flow is shown to increase with an increase in pressure, leading to a bubble formation shifting from transition regime to squeezing regime. During the formation process, the two‐phase dynamic interaction at the T‐junction entrance would have a significant influence on the flow in the main channel as the moving velocity of generated bubbles varies periodically with the formation cycle. Other characteristics such as bubble formation frequency, bubble and slug lengths, bubble velocities, gas hold‐up, and the specific surface area are also discussed under different system pressures. © 2013 American Institute of Chemical Engineers AIChE J, 60: 1132–1142, 2014     

Extension of the orientation region of high density polyethylene molded by gas‐assisted injection molding: control of the thermal field

Wider zones with close‐knit orientation crystals in high density polyethylene (HDPE) parts prepared via the gas‐assisted injection molding (GAIM) process were obtained under high cooling gas pressure. In this study, compressed nitrogen, as a cooling medium, was introduced to retain a high cooling rate of the polymer melt. The high gas pressure leads to fast cooling of the polymer melt, which contributes to the stability of more oriented and stretched chains during the cooling stage. Then many more oriented structures are formed. SEM shows that many more oriented structures and interlocking shish‐kebab structures are achieved in parts under highest cooling gas pressure (P3). The P3 parts possess a higher degree of orientation than the corresponding regions of parts under lowest cooling gas pressure (P1). Moreover, tensile testing indicates that, compared with P1 parts, although P3 parts have lower crystallinity, the mechanical properties are improved because of the wider orientation zone and many more interlocking shish‐kebab structures. Combining the HDPE molecular parameters with the characteristics of the GAIM flow field and temperature field, the stability of oriented or stretched chains and the formation of orientation structures in various zones of the parts were analyzed. © 2014 Society of Chemical Industry     

Numerical modeling,simulation, and experimental validation of predicting fiber diameter in wide‐slot positive‐pressure spunbonding process

An air‐drawing model of polypropylene (PP) polymer and an air jet flow field model in wide‐slot positive‐pressure spunbonding process are established. The influences of the density and the specific heat capacity of polymer melt at constant pressure changing with polymer temperature on the fiber diameter have been studied. The predicted fiber diameter agrees with the experimental data as well. The effects of the processing parameters on the fiber diameter have been investigated. The air jet flow field model is solved by means of the finite difference method. The numerical simulation computation results of distribution of the fiber diameter match quite well with the experimental data. The air‐drawing model of polymers is solved with the help of the distributions of the air velocity. It can be concluded that the higher air velocity and air temperature can yield the finer fibers diameter. The higher inlet pressure, longer drawing segment length, smaller air knife edge, longer exit length, smaller slot width, and smaller jet angle can all cause higher air velocity and air pressure along z‐axis position, which are beneficial to the air drawing of the polymer melt and thus to reduce the fiber diameter. The experimental results show that the agreement between the predicted results and the experimental measured data is very better, which verifies the reliability of these models. Also, they reveal great prospects for this work in the field of computer‐assisted design (CAD) of spunbonding process. POLYM. ENG. SCI., 58:1371–1380, 2018. © 2017 Society of Plastics Engineers     

Liquid velocity in a high‐solids‐loading three‐phase external‐loop airlift reactor

BACKGROUND: Airlift reactors are of interest for many different processes, especially for three‐phase systems. In this study the behavior of a high‐loading three‐phase external‐loop airlift reactor was examined. In particular, the effect of parameters such as airflow rate (riser superficial gas velocities between 0.003 and 0.017 m s^?1), solids loading (up to 50%, v/v) on liquid circulation velocity in the air‐water‐alginate beads system as a crucial hydrodynamic parameter was studied. RESULTS: It was observed that increase of the airflow rate resulted in increase of the liquid velocity in the system. The same result but less pronounced was observed by introducing small amounts of solid particles up to 7.5% v/v. However, further introduction of solids caused decrease of the liquid velocity. Laminar regime for the liquid circulation was observed for low gas velocities. Minimum gas velocities for recirculation initiation in the reactor were determined for all solid loadings and linear dependence on the solid content was found. Gas holdups for the three‐phase system were larger than for the two‐phase system in all experiments. A simple model for predicting the liquid circulation velocity in the three‐phase system with high solid loading of low‐density particles was developed. This model is based on the viscosity of integrated medium (solid + liquid) which is a new aspect to analyze this phenomenon. CONCLUSIONS: The developed model shows very good agreement with the experimental results for all solid loadings. It also includes the influence of reactor geometry on the liquid circulation velocity thus enabling optimization. Copyright © 2012 Society of Chemical Industry     

Measurements of horizontal three‐phase solid‐liquid‐gas slug flow: Influence of hydrate‐like particles on hydrodynamics

Gas hydrate formation is a main flow assurance concern in oil and gas production. Understanding the effects of the introduction of solid particles in the slug flow is essential to improve the efficiency and safety of multiphase production. The purpose of the present work is the experimental characterization of solid‐liquid‐gas slug flow with the presence of dispersed hydrate‐like particles. Experimental tests were carried out with inert polyethylene particles of 0.5‐mm diameter with density similar to gas hydrates (938 kg/m³). The test section comprised a 26‐mm ID, 9‐m length horizontal duct of transparent Plexiglas. High Speed Imaging and resistivity sensors was used to analyze the slug flow unit cell behavior due to the introduction of the solid particles and to measure the unit cell translational velocity, the slug flow frequency, the bubble and slug lengths, and the phase fractions. Two distinct concentrations of solid particles were tested (6 and 8 g/dm³). © 2018 American Institute of Chemical Engineers AIChE J, 64: 2864–2880, 2018     

Theoretical Studies on Molecular and Explosive Properties of 4,4′,5,5′‐Tetranitro‐2,2′‐bi‐1H‐imidazole (TNBI)

We performed theoretical studies to predict the molecular structure, molecular properties, and explosive performance of 4,4′,5,5′‐tetranitro‐2,2′‐bi‐1H‐imidazole (TNBI). High levels of ab initio and density functional theories were employed to predict the molecular structure of TNBI. Predicted TNBI structure was in good agreement with that observed by X‐ray crystallography. Heat of formation in the solid phase at 298 K was predicted to be 270.3 kJ/mol. Density of TNBI was predicted to be 1.919–1.956 g/cm³ depending upon the parameter sets of group additivity method. By using these values as input data, we estimated detonation velocity and C–J pressure to be 8.69–8.80 km/s and 34.5‐36.1 GPa, respectively. Impact sensitivity of TNBI was predicted to be 33 cm.     

Experimental determination of concentration‐dependent carbon dioxide diffusivity in LDPE

In this work, we experimentally determine the concentration‐dependent diffusivity of carbon dioxide in low‐density poly(ethylene) (LDPE). For this purpose, experiments are carried out to obtain pressure‐decay data for isothermal diffusion of the gas in the polymer. Based on a detailed mass transfer model, variational calculus is used to establish the conditions necessary to yield the concentration‐dependent diffusivity that enables the model‐predicted mass of absorbed gas in polymer to match with the experimental counterpart. A computational algorithm is implemented to solve the model and the conditions and obtain the diffusivities. Determined at 120 and 130°C for four different pressures in the range 0.352 to 1.232 MPa, the diffusivities are strong unimodal functions of gas concentration in polymer and of the order 10^?9 m² s^?1. Mathematical correlations are developed to calculate the diffusivity at a given temperature, pressure, and gas concentration. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2009     

Modeling Nonsteady‐State Regimes of Dilute Pneumatic Conveying

The nonsteady‐state gas‐particle flows in pipelines are considered. Chaotically moving particles are described as granular gas characterized by granular temperature. This temperature dissipates because of partially inelastic particle collisions with the wall, with each other and also because of the particle viscous friction with gas. The energy losses on a microscale are translated into the pressure losses on a macroscale. The model developed is validated for both steady‐state and nonsteady‐state regimes by comparing calculated pressure losses with experimental data. A detailed numerical study of the nonsteady‐state flows shows that the pipe wall roughness is a major parameter affecting the pressure drop. Flow regimes for different particle elastic properties, particle sizes, and solids loading are studied.     

Synthesis and Characterization of 1‐Nitroguanyl‐3‐nitro‐5‐amino‐1,2,4‐triazole

The synthesis of 1‐nitroguanyl‐3‐nitro‐5‐amino‐1,2,4‐triazole (ANTA‐NQ) ( 1 ) with good yield and high purity is described. DSC analysis showed that the material displays good thermal stability. An X‐ray crystallographic analysis confirms the structure of this material, as well as displays intramolecular hydrogen bonding. A gas pycnometry density for this material was measured to be 1.79 g cm⁻³. The heat of formation of this material was also measured. These data, along with the molecular formula were used as inputs to calculate the detonation velocity and detonation pressure using the Cheetah thermochemical code. The sensitivity of this material towards impact, spark and friction was also measured, as well as its vacuum thermal stability. The 3‐azido derivative 2 was also prepared and its properties are described as well. The above data show that (ANTA‐NQ) may be a high performing material with low sensitivity and good thermal stability.     

Thermochemical,Sensitivity and Detonation Characteristics of New Thermally Stable High Performance Explosives

The M06‐2X/6‐311G(d,p) and B3LYP/6‐311G(d,p) density functional methods and electrostatic potential analysis were used for calculation of enthalpy of sublimation, crystal density and enthalpy of formation of some thermally stable explosives in the gas and solid phases. These data were used for prediction of their detonation properties including heat of detonation, detonation pressure, detonation velocity, detonation temperature, electric spark sensitivity, impact sensitivity and deflagration temperature using appropriate methods. The range of different properties for these compounds are: crystal density 1.51–2.01 g cm⁻³, enthalpy of sublimation 346.4–424.7 kJ mol⁻¹, the solid phase enthalpy of formation 500.4–860.6 kJ mol⁻¹, heat of detonation 13.64–17.57 kJ g⁻¹, detonation pressure 33.0–37.0 GPa, detonation velocity 8.5–9.5 km s⁻¹, detonation temperature 5488–6234 K, electric spark sensitivity 7.89–9.47 J, impact sensitivity 21–38 J, deflagration temperature 560–586 K and power [%TNT] 207–276. The results show that two novel energetic compounds N,N′‐(diazene‐1,2‐diylbis(2,3,5,6‐tetranitro‐4,1‐phenylene))bis(5‐nitro‐4H‐1,2,4‐triazol‐3‐amine) (DDTNPNT3A) and 1,1′‐(diazene‐1,2‐diylbis(2,3,5,6‐tetranitro‐4,1‐phenylene))bis(3‐nitro‐1H‐1,2,4‐triazol‐5‐amine) (DDTNPNT5A) can be introduced as thermally explosives with high detonation performance.     

Investigation of Hydrodynamics of High‐Temperature Fluidized Beds by Pressure Fluctuations

Hydrodynamics of a gas‐solid fluidized bed at elevated temperatures was investigated by analyzing pressure fluctuations in time and frequency domains. Sand particles were fluidized with air at various bed temperatures. At a constant gas velocity, the standard deviation, power spectrum density function, and wide‐band energy of pressure fluctuations reach a maximum at 300 °C. Increasing the temperature to this value causes larger bubble sizes and after the bubbles reach their maximum size, they break into smaller bubbles. The Archimedes number decreases with higher temperature and the type of fluidization becomes closer to that of Geldart A boundary at this maximum temperature. Based on estimation of the drag force acting on the emulsion phase, it was concluded that 300 °C was a transition temperature at which the drag force reaches a minimum due to a significant change of interparticle and hydrodynamic forces.     

The Kinetics of the Main Decomposition Process of Aminoguanidium 5,5′‐azobis‐1H‐tetrazolate

In this study, the kinetics of the thermal decomposition of aminoguanidinium 5,5′‐azobis‐1H‐tetrazolate (AGAT), which is one of the promising fuel candidates of the new gas generating agents for airbags, was investigated. The kinetic model that fits the main decomposition of AGAT was examined, and the activation energy was obtained. The main decomposition of AGAT was a single elementary process according to the result of mass spectrometry. The recommended kinetic model for the main decomposition of AGAT is Avrami–Erofeev equation (n=4). The activation energies for the main decomposition obtained under helium by non‐isothermal analysis and isothermal analysis were 207 and 209 kJ mol⁻¹, respectively.