Industrial & Engineering Chemistry Research (Ind Eng Chem Res)

Publications in this journal

• Article: Dehydration of methanol to light olefins upon zeolite/alumina catalysts: effect of reaction conditions, catalyst support and zeolite modification

  Saeed Hajimirzaee, Mohamed Ainte, Behdad Soltani, Reza M. Behbahani, Gary A. Leeke, Joseph Wood
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  ABSTRACT: The reaction of methanol to propene was studied in a fixed bed reactor using a pelleted zeolite in alumina matrix support catalyst. The effect of reaction conditions (temperature, pressure, space velocity, feed composition), as well as the effect of support to ZSM-5 zeolite ratio on the conversion of methanol to light olefins was studied. The best catalyst and optimum reaction conditions leading to a maximum yield of C2 =-C4= were determined. Use of γ-alumina as support improved the catalyst selectivity to propene and light olefins. Zeolite/alumina catalyst with 25% wt. ZSM-5 dispersed in a matrix containing 75 % alumina led to highest selectivity to propene and light olefins but highest amount of coke was observed on this catalyst in comparison with other samples. ZSM-5 zeolite was modified with phosphorus, Cs, Ca and Fe. The effect of their impregnation on the conversion of methanol and selectivity to light olefins was studied. Modification in all cases increased the shape-selectivity to light olefins. ZSM-5 zeolite ion exchanged by Cs led to highest selectivity to light olefins (C2 =-C4=) and propene by changing the acid sites distribution.
  Industrial & Engineering Chemistry Research 06/2013;
• Article: Suppression of Keto Defects and Thermal Stabilities of Polyfluorene-Kaolinite Clay Nanocomposites

  Chanchal Chakraborty, Kausik Dana, Pradip Kumar Sukul, Sudip Malik
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  ABSTRACT: A solution blending process for preparation of the polymer-nanocomposites composed of cationic poly(fluorene) (PF) and DMSO-intercalated kaolinite (Ka) clay has been taken to evaluate the effect of Ka nanostructure on the nanocomposite structures, morphology and properties. The composites containing 2, 5, 7.5 and 10 wt% clay have been characterized with the help of XRD, FESEM, HRTEM, TGA, FT-IR, UV-Vis, Photoluminescence studies etc. additionally the keto defect, inhibition of interchain interaction and photostability of PF in the nanocomposites have been explored. The XRD and HRTEM studies show the exfoliation of Ka layers at its lower content in composites. Intercalation of PF chains into the Ka interlayer space occur at relatively higher clay content. Nanocomposites exhibit higher thermal stability than pristine PF due to lamination of PF into clay nanogallery through the interchange of DMSO by cationic polyfluorene. The presence of Si-O-Si stretching band in the composites supports the formation of nanocomposites of PF with Ka. The movement of absorption maxima to higher wavelength indicates the increase of overall conjugation length of PF chains in the nanocomposites. Upon formation of nanocomposite with Ka, the keto defect sites of PF were significantly reduced. This can be attributed to the lamination of single PF chains by Ka interlayer gallery that act as barrier of oxygen and inhibit the exciton diffusion. Current–voltage characteristics of nanocomposite films have also shown good switching behavior with low forward junction potential.
  Industrial & Engineering Chemistry Research 04/2013;
• Article: Synthesis and Evaluation of a Novel Hybrid Polymer Containing Manganese and Iron Oxides as a Sorbent for As(III) and As(V) Removal

  Irena Jacukowicz-Sobala, Daniel Ociński, Elżbieta Kociołek-Balawejder
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  ABSTRACT: A new hybrid material containing manganese and iron oxides, dispersed within the polymeric matrix, was synthesized as the sorbent for effective As(III) and As(V) removal. This material was obtained in a one-step process as a result of the oxidation reaction of Mn(II) and Fe(II) with oxidative functional groups of the host polymer. As the host polymer, the styrene–divinylbenzene copolymer containing N-bromosulfonamide groups (−SO2NBrNa) was used. The obtained product was characterized by Brunauer-Emmett-Teller (BET) surface area measurement and scanning electron microscope (SEM) energy-dispersive spectrometry (EDS), as well as pHzpc and Fe and Mn content determination. The adsorption experiments showed that pH 3.3–5.0 was optimal for subsequent removal of both As(III) and As(V), resulting in maximal sorption capacity of, respectively, 13.5 and 14.5 mg g–1. The presence of phosphates in solution adversely influenced the arsenate removal and, to a less extent, the arsenite removal. The sulfate, chloride, and bicarbonate ions had no or a slight effect on arsenic adsorption.
  Industrial & Engineering Chemistry Research 04/2013; 52(19):6453-6461.
• Article: A Novel Dual Amino-Functionalized Cation-Tethered Ionic Liquid for CO2 Capture

  Jinzhi Zhang, Cai Jia, Haifeng Dong, Jinquan Wang, Xiangping Zhang, Suojiang Zhang
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  ABSTRACT: In the present work, a novel dual amino-functionalized IL, 1,3-di (2′-aminoethylene)-2-methylimidazolium bromide (DAIL; Figure 2), was synthesized. The feature of DAIL is the cation tethered with two primary amine groups. Its structure was characterized by NMR, Fourier transform infrared (FTIR), and mass spectroscopy (MS). The physic-chemical properties including thermal decomposition temperature, glass transition temperature, and viscosity were determined. CO2 absorption behaviors by aqueous solution of DAIL at different temperatures and pressures were investigated in detail. Besides, the absorption mechanism involved was also discussed by spectroscopic investigations and density functional theory (DFT) calculations. DAIL exhibits high gravimetric capacity, absorption rate, excellent recyclability, and good thermal stability.
  Industrial & Engineering Chemistry Research 04/2013; 52(17):5835–5841.
• Article: Is the Maxwell-Garnett Continuum Model Valid to Predict the Thermal Conductivity of Particle-Stabilized (Pickering) Emulsions?

  M. Reyjal, J.R. Tavares, N.Virgilio, L. Fradette
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  ABSTRACT: An experimental heat transfer measurement apparatus is constructed to measure the thermal conductivity in two-phase systems using an internal standard. This apparatus is validated and used to obtain the thermal conductivity of glass bead-stabilized oil-in-water (o/w) emulsions. The experimentally obtained values are found to be in good agreement with the predictions from the Maxwell-Garnett continuum model, thus confirming that no preferential heat transfer route is formed through the glass beads in the emulsions.
  Industrial & Engineering Chemistry Research 03/2013;
• Article: Effects of Metal Ion Type on Ionomer-Assisted Reactive Toughening of Poly(lactic acid)

  Hongzhi Liu, Xiaojie Guo, Wenjia Song, Jinwen Zhang
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  ABSTRACT: In this study, toughening of poly(lactic acid) (PLA) through reactive blending with epoxy-containing elastomer and ionomer was investigated. Four commercial ionomers based on the poly(ethylene-co-methacrylic acid) (EMAA) precursor were evaluated in this study, which contained zinc, magnesium, sodium, an lithium ions, respectively. Effects of metal ion type, elastomer/ionomer weight ratio and blending temperature on impact toughness of PLA ternary blends were studied. The toughening effects of metal ions of the ionomers is in the order of Zn > Mg > Li ≈ Na. High blending temperature and high elastomer/ionomer ratio both promoted the effective toughening of the PLA ternary blends. The reactive compatibilization and cross-linking of the epoxy-containing elastomer were analyzed using FT-IR, SEM, dynamic mechanical analysis, and torque rheology. In addition, the effect of metal ion type on thermal degradation of PLA was also examined.
  Industrial & Engineering Chemistry Research 03/2013; 52(13):4787-4793.
• Article: Cytotoxic Evaluation of the Hierarchical Web of Carbon Micronanofibers

  Mohammad Ashfaq, Shiv Singh, Ashutosh Sharma, Nishith Verma
  Industrial & Engineering Chemistry Research 03/2013; 52(13):4672-4682.
• Article: Sacrificial Hydrogen Generation from Formaldehyde with TiO2/Pt Photocatalyst in Solar Radiation

  Pankaj Chowdhury, Ghodsieh Malekshoar, Madhumita Ray, Jesse Zhu, Ajay Kumar Ray
  Industrial & Engineering Chemistry Research 03/2013;
• Article: Colorimetric Detection of Copper in Water Samples Using Dopamine Dithiocarbamate-Functionalized Au Nanoparticles

  Vaibhavkumar N Mehta, M.Anil Kumar, Suresh Kumar Kailasa
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  ABSTRACT: This paper describes the sensing application of water-dispersible dopamine dithiocarbamate decorated gold nanoparticles (DDTC-Au NPs) as sensors for the colorimetric detection of Cu2+ ions in water samples. Dopamine dithiocarbamate (DDTC) molecules were successfully attached on the surfaces of Au NPs and were characterized by using UV-visible, FT-IR, proton NMR, TEM, and DLS (dynamic light scattering). The color of DDTC-Au NPs was changed from purple to blue by the addition of Cu2+ ions at pH 9.0 by using Tris-tricine buffer. These changes were measured by UV-visible spectrometry and DLS. The method was linear in the range of 1–10 mM with correlation coefficient (R2) 0.999. As a result, the present approach allows the detection of Cu2+ ions at 14.9 × 10–6 M. DDTC-Au NPs were effectively used as colorimetric sensors for the detection of Cu2+ ions in real samples (tap water).
  Industrial & Engineering Chemistry Research 02/2013; 52(12):4414–4420.
• Article: Particle-Cloud Drag Force in Dilute Particle Systems: Discrete Element Method versus Eulerian Simulations

  Payman Jalali, Markku Nikku, Timo Hyppanen
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  ABSTRACT: The discrete element method (DEM) is utilized to calculate the drag force on big spherical objects exerted by the cloud of small particles as they are subjected to an initial relative velocity. The drag force is calculated as the average over single collisions within a certain time interval. Then it is comparable to the calculated values obtained from Eulerian simulations, which are performed on the same particulate system by keeping the big spherical objects in discrete form and turning the cloud of small particles into a continuum phase. The DEM simulations indicate that the average drag force on a big particle in a cluster is lower than that on a single big particle. The decrease in drag force is even larger when the big particles in the cluster are arranged in an ordered configuration such as a simple cubic array. In Eulerian simulations, it is found that the model for kinetic viscosity plays an influential role in the calculated drag force. The two models known as Syamlal–O’Brian and Gidaspow models for kinetic viscosity are employed. Considering the DEM simulation results as the reference cases, it is shown that the Gidaspow model is suitable for the clusters of big particles, while the Syamlal–O’Brian model can reproduce the single big particle motion in a cloud precisely. It is discussed how the distribution of shear stress over the surface of particles in Eulerian simulations may explain the observed differences.
  Industrial & Engineering Chemistry Research 02/2013; 52(11):4342.
• Article: Automatic Synthesis for the Reachability of Process Systems with a Model Checking Algorithm

  Jinkyung Kim, Jaedeuk Park, Il Moon
  Industrial & Engineering Chemistry Research 02/2013;
• Article: Comparison of FEM and DPB Numerical Methodologies for Dynamic Modeling of Isothermal Batch Gibbsite Crystallization

  Andrey V. Bekker, Tian S. Li, Iztok Livk
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  ABSTRACT: A population balance equation based dynamic gibbsite crystallization model, incorporating crystal growth, nucleation, and agglomeration, was solved using two different numerical techniques, namely, a fully implicit finite element method (FEM) and an explicit discretized population balance (DPB) numerical scheme. Unlike previous crystallization modeling approaches, the agglomeration model in the FEM framework was formulated based on the Safronov agglomeration equation and its partial differential equation (PDE) approximation [Bekker, A. V.; Livk, I. Agglomeration process modeling based on a PDE approximation of the Safronov agglomeration equation. Ind. Eng. Chem. Res.2011, in press. The FEM numerical solution is implemented using a fully implicit Newton’s method Galerkin finite element algorithm, which applies automatic Gear-type time-step and nonuniform adaptive mesh strategies to help optimal solution convergence. The dynamic FEM and DPB model predictions of isothermal gibbsite crystallization, using estimated kinetic parameters, are validated against experimental crystallization data that were generated under process conditions relevant to Bayer gibbsite crystallization. Additional modeling results obtained for a modified set of kinetic parameters, prolonged crystallization times, and more complex crystal size distributions show that the novel FEM-based crystallization modeling framework offers a more accurate and computationally efficient model solution than that based on the DPB approach.
  Industrial & Engineering Chemistry Research 02/2013; 50(7):3994–4002.
• Article: Agglomeration Process Modeling Based on a PDE Approximation of the Safronov Agglomeration Equation

  Andrey V. Bekker, Iztok Livk
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  ABSTRACT: A one-dimensional dynamic partial differential equation (PDE) agglomeration model is derived based on the continuous Safronov agglomeration equation. A regularized PDE agglomeration model, represented by a set of convection−reaction−diffusion PDEs, can be solved within a standard adaptive-mesh implicit numerical framework that does not require additional quadrature assumptions to evaluate the aggregation integral. The PDE agglomeration model is solved numerically using a general Newton’s-method-based implicit Galerkin finite-element algorithm. The applied algorithm uses an automatic Gear-type time step and nonuniform adaptive-mesh strategies, which aids solution convergence. A numerical solution of the model for an agglomeration degree of 99.9% closely matches an asymptotic analytic solution of the original Safronov equation, which confirms the accuracy of the numerical procedure used. It is also shown that the number density function predicted by the new PDE agglomeration model satisfactorily agrees with the analytic solution of the Smoluchowski agglomeration equation. For small particle sizes and first and zeroth full moments, the two models give similar solutions. However, for larger particle sizes and the second full moment, the difference between the two models increases with increasing degree of agglomeration. Industrially important gibbsite agglomeration is used as a case study to demonstrate the application of the new numerical approach for agglomeration modeling.
  Industrial & Engineering Chemistry Research 02/2013; 50(6):3464–3474.
• Article: Runaway detection in a pilot plant facility

  Bosch, Kerr, D. C, Snee, T.J, Strozzi, Zaldívar, J. M
  Industrial & Engineering Chemistry Research 02/2013;
• Article: Revisiting the Liu−Silva−Macedo Model for Tracer Diffusion Coefficients of Supercritical, Liquid, and Gaseous Systems

  Ana L. Magalhães, Simão P. Cardoso, Bruno R. Figueiredo, Francisco A. Da Silva, Carlos M. Silva
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  ABSTRACT: This work comprises two main purposes: to present the largest database of tracer diffusion coefficients ever published, comprehending 5279 experimental points and 296 binary systems, and provide the necessary Lennard-Jones diameter and energy, and the interaction parameter of the Liu−Silva−Macedo correlation (TLSMd), since it affords reliable and very good results for all systems studied (the global deviation found was 3.89%). For comparison, the well-known equations of Dymond−Hildebrand−Batschinsky, Zhu and co-workers, and Tyn−Calus have been adopted.
  Industrial & Engineering Chemistry Research 02/2013; 49(16):7697.
• Article: Correlation of Mixture Vapor−Liquid Equilibria with the SPEADMD Model

  Amir Vahid, Amanda D. Sans, J. Richard Elliott
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  ABSTRACT: The present work examines the accuracy of the SPEADMD molecular simulation methodology in correlating experimental data relative to a standard low-pressure database for testing VLE models. The database contains 104 binary systems categorized according to polarity and ideality. Although the database is somewhat small, it covers a broad range of chemical functionality, including halocarbons and carboxylic acids as well as hydrocarbons and alcohols. Six models were tested and compared for their characterization of these mixtures. Four standard models were evaluated to establish a basis for comparison: the Margules, NRTL, PR, and PRWS models. The SPEADMD model was evaluated in three forms. In its elementary form, the SPEADMD model includes 10% deviations in vapor pressure because of the application of transferable potential functions in the molecular model. An alternative model is developed on the basis of SPEADMD combined with corrected vapor pressures and customized self-interaction parameter for pure compounds. This alternative is referred to as the SPEADCI model, in which CI stands for customized interactions. Results show that SPEADCI model provides accuracy similar to the NRTL and PRWS models, even though it includes only one adjustable parameter per binary system, whereas the NRTL model includes two and the PRWS models include three. Deviations in correlated bubble point pressure are roughly 1−2% for these models. The SPEADMD models have the advantage that transferable potentials can be applied for solvation interactions that are similar to the Kamlet-Taft interaction parameters.
  Industrial & Engineering Chemistry Research 02/2013; 47:7955.
• Article: Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

  E. J. Maginn, J. R. Elliott
  Industrial & Engineering Chemistry Research 02/2013; 49:3059.