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Industrial & Engineering Chemistry Research

Jiangtao Lu, Michael D Tan, Elias A J F Peters, Johannes A M Kuipers
In this paper, direct numerical simulation (DNS) is performed to study coupled heat and mass-transfer problems in fluid-particle systems. On the particles, an exothermic surface reaction takes place. The heat and mass transport is coupled through the particle temperature, which offers a dynamic boundary condition for the thermal energy equation of the fluid phase. Following the case of the unsteady mass and heat diffusion in a large pool of static fluid, we consider a stationary spherical particle under forced convection...
November 14, 2018: Industrial & Engineering Chemistry Research
Manuel Antonio Díaz-Pérez, Javier Moya, Juan Carlos Serrano-Ruiz, Jimmy Faria
A series of Cu catalysts supported on SiO2 , Al2 O3 -SiO2 , TiO2 rutile, and Cu/TiO2 anatase metal oxides has been studied for methanol reforming in the vapor phase. The highest activity was obtained on Cu/SiO2 catalysts (5493 μmol H2 min-1 ·gcat -1 ) followed by Cu/TiO2 rutile, Cu/Al2 O3 -SiO2 , and anatase. XRD and HRTEM characterization after reaction revealed that on Cu/SiO2 significant sintering occurred during reaction. In contrast, the particle size growth on Cu/TiO2 rutile and anatase was less pronounced, which could be associated with the interaction between Cu clusters and TiO2 ...
November 14, 2018: Industrial & Engineering Chemistry Research
Huy Quang Lê, Juha-Pekka Pokki, Marc Borrega, Petri Uusi-Kyyny, Ville Alopaeus, Herbert Sixta
We introduce the optimization of the pulping conditions and propose different chemical recovery options for a proven biorefinery concept based on γ-valerolactone (GVL)/water fractionation. The pulping process has been optimized whereby the liquor-to-wood (L:W) ratio could be reduced to 3 L/kg without compromising the pulp properties as raw material for textile fibers production. The recovery of the pulping solvent was performed through combinations of lignin precipitation by water addition, distillation at reduced pressure, and liquid CO2 extraction...
November 7, 2018: Industrial & Engineering Chemistry Research
Elyas M Moghaddam, Esmail A Foumeny, Andrzej I Stankiewicz, Johan T Padding
Despite the common use of nonspherical catalyst pellets in chemical engineering applications, the packing structures of such pellets have not been as systematically studied and characterized as spherical packings. We propose a packing algorithm based on rigid body dynamics to simulate packing of nonspherical and possibly nonconvex pellets. The algorithm exerts a hard-body approach to model collision phenomena. The novelty is that the transition between moving and resting particles is controlled by a cutoff on the relative contact velocities, instead of artificially damping linear and angular velocities to stabilize the algorithm...
November 7, 2018: Industrial & Engineering Chemistry Research
Dmitry Vladimirovich Gradov, Mei Han, Petri Tervasmäki, Marko Latva-Kokko, Johanna Vaittinen, Arto Pihlajamäki, Tuomas Koiranen
Computational fluid dynamics is a powerful method for scale-up of reactors although it is still challenging to fully embrace hydrodynamics and biological complexities. In this article, an aerobic fermentation of Pichia pastoris cells is modeled in a batch OKTOP®9000 reactor. The 800 m3 industrial scale reactor is equipped with a radial impeller, designed by Outotec Oy for gas dispersion in the draft tube reactor. Measured N p of the impeller is used in hydrodynamics validation. The resolved energy dissipation rate is compensated, and its influence on mass transfer is analyzed and discussed...
October 10, 2018: Industrial & Engineering Chemistry Research
Ebrahim Fayyazi, Barat Ghobadian, Henk H van de Bovenkamp, Gholamhassan Najafi, Bahram Hosseinzadehsamani, Hero Jan Heeres, Jun Yue
Solid calcium oxide (CaO) catalyst was prepared via the calcination of chicken eggshells as an environmentally friendly waste resource and incorporated in a continuous centrifugal contactor separator (CCCS) for intensified biodiesel synthesis. Biodiesel or fatty acid methyl esters (FAME) were produced via the transesterification of sunflower oil (containing 5 wt % tetrahydrofuran as a cosolvent) with methanol under 60 °C and separated from the glycerol and catalyst phases continuously in the CCCS. The influence of reaction parameters on biodiesel production was well modeled by response surface methodology...
September 26, 2018: Industrial & Engineering Chemistry Research
Lisette M J Sprakel, Boelo Schuur
The applicability and accuracy of isothermal titration calorimetry (ITC) to investigate intermolecular interactions in a high concentration domain applicable to liquid-liquid extraction (LLX) was studied for acid-base interactions. More accurate fits can be obtained using a sequential binding mechanism compared to a single reaction model, at the risk of finding a local minimum. Experiments with 0.24 M tri- n -octylamine (TOA) resulted in a residue of fit of 4.3% for the single reaction model, with a standard deviation σ of 1...
September 19, 2018: Industrial & Engineering Chemistry Research
Martin J Bos, Vincent Kroeze, Stevia Sutanto, Derk W F Brilman
Biogas is one of the most popular alternative energy resources to replace fossil fuels. The product of anaerobic fermentation in a digester contains several impurities such as H2 S and especially CO2 that needs to be removed in order to upgrade the gas quality. Supported amine sorbents (SAS) might provide an attractive option to remove these impurities. However, little is known about the regeneration of the sorbent. This study evaluates experimentally and by modeling the options for regeneration of the SAS...
August 15, 2018: Industrial & Engineering Chemistry Research
Ahmadreza Rahbari, Mahinder Ramdin, Leo J P van den Broeke, Thijs J H Vlugt
Syngas is an important intermediate in the chemical process industry. It is used for the production of hydrocarbons, acetic acid, oxo-alcohols, and other chemicals. Depending on the target product and stoichiometry of the reaction, an optimum (molar) ratio between hydrogen and carbon monoxide (H2 :CO) in the syngas is required. Different technologies are available to control the H2 :CO molar ratio in the syngas. The combination of steam reforming of methane (SRM) and the water-gas shift (WGS) reaction is the most established approach for syngas production...
August 8, 2018: Industrial & Engineering Chemistry Research
Wim Buijs, Ibnelwaleed A Hussein, Mohamed Mahmoud, Abdulmujeeb T Onawole, Mohammed A Saad, Golibjon R Berdiyorov
A common problem that faces the oil and gas industry is the formation of iron sulfide scale in various stages of production. Recently an effective chemical formulation was proposed to remove all types of iron sulfide scales (including pyrite), consisting of a chelating agent diethylenetriaminepentaacetic acid (DTPA) at high pH using potassium carbonate (K2 CO3 ). The aim of this molecular modeling study is to develop insight into the thermodynamics and kinetics of the chemical reactions during scale removal...
August 8, 2018: Industrial & Engineering Chemistry Research
Marcelo Silva, Joan Cortada García, Marcel Ottens
Liquid-liquid extraction (LLE) can be an effective strategy for the purification of polyphenols from a fermentation broth. However, solvents need to be chosen to ensure high extraction capacity and selectivity. For that purpose, a systematic study is here presented, where the partition of different polyphenols-naringin, naringenin, p -coumaric acid, and trans -resveratrol-was measured in different solvents and solvent mixtures and described using the semipredictive NRTL-SAC model. The minimum average absolute deviation obtained, based on predicted activity coefficients, was of 40%...
July 18, 2018: Industrial & Engineering Chemistry Research
Benjamin Klemm, Francesco Picchioni, Patrizio Raffa, Frank van Mastrigt
In the present study the performance of a series of star-like branched polyacrylamides (SB-PAMs) has been investigated in oil recovery experiments to ultimately determine their suitability as novel thickening agent for enhanced oil recovery (EOR) applications. Hereby, SB-PAMs were compared with conventional linear PAM. The effect of a branched molecular architecture on rheology, and consequently on oil recovery was discussed. Rheological measurements identified unique properties for the SB-PAMs, as those showed higher robustness under shear and higher salt tolerance than their linear analogues...
July 11, 2018: Industrial & Engineering Chemistry Research
Miguel A Fernández Pérez, Fabricio Oliveira, Silvio Hamacher
We present deterministic and stochastic programming models for the workover rig problem, one of the most challenging problems in the oil industry. In the deterministic approach, an integer linear programming model is used to determine the rig fleet size and schedule needed to service wells while maximizing oil production and minimizing rig usage cost. The stochastic approach is an extension of the deterministic method and relies on a two-stage stochastic programming model to define the optimal rig fleet size considering uncertainty in the intervention time...
June 6, 2018: Industrial & Engineering Chemistry Research
Markéta Mikolajková, Henrik Saxén, Frank Pettersson
Remote or stranded areas that cannot be supplied by natural gas through transmission pipelines can access gas through terminals for liquefied natural gas (LNG), from where LNG is distributed by trucks or compressed and regasified into regional distribution networks. The gas supply may be further augmented by local biogas or synthetic natural gas. A model for optimization of such regional gas supply chains is presented in the paper, considering a combination of pipeline and truck delivery to a set of customers with given energy demands...
May 2, 2018: Industrial & Engineering Chemistry Research
Marcelo Silva, Leydi Castellanos, Marcel Ottens
Adsorption can be an effective way of purifying polyphenols from complex mixtures. However, polyphenols may be present in small concentrations, making it difficult to selectively adsorb them onto standard hydrophobic resins and obtain appreciable adsorption. In this work, nonfunctionalized hydrophobic resins (Amberlite XAD-7HP, XAD-16) are compared with functionalized resins with imidazole (Biotage RENSA PX) and pyridine (RENSA PY) in terms of capacity and selectivity toward p -coumaric acid, trans -resveratrol, and naringenin...
April 18, 2018: Industrial & Engineering Chemistry Research
Tim M Becker, Meng Wang, Abhishek Kabra, Seyed Hossein Jamali, Mahinder Ramdin, David Dubbeldam, Carlos A Infante Ferreira, Thijs J H Vlugt
For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required thermodynamic properties, i.e., solubility, heat capacity, and heat of absorption, are determined via molecular simulations. These properties are used in a model of the absorption refrigeration cycle to estimate the circulation ratio and the coefficient of performance...
April 18, 2018: Industrial & Engineering Chemistry Research
Jiangtao Lu, Elias A J F Peters, Johannes A M Kuipers
In this paper, an efficient ghost-cell based immersed boundary method is applied to perform direct numerical simulation (DNS) of mass transfer problems in particle clusters. To be specific, a nine-sphere cuboid cluster and a random-generated spherical cluster consisting of 100 spheres are studied. In both cases, the cluster is composed of active catalysts and inert particles, and the mutual influence of particles on their mass transfer performance is studied. To simulate active catalysts the Dirichlet boundary condition is imposed at the external surface of spheres, while the zero-flux Neumann boundary condition is applied for inert particles...
April 4, 2018: Industrial & Engineering Chemistry Research
Rick T Driessen, Martin J Bos, Derk W F Brilman
Currently there are significant amounts of natural gas that cannot be produced and treated to meet pipeline specifications, because that would not be economically viable. This work investigates a bench scale multistage fluidized bed (MSFB) with shallow beds for sour gas removal from natural gas using a commercially available supported amine sorbent. A MSFB is regarded as a promising adsorber type for deep sour gas removal to parts per million concentrations. A series of experiments was conducted using carbon dioxide as sour gas and nitrogen to mimic natural gas...
March 21, 2018: Industrial & Engineering Chemistry Research
Rafael Rodríguez-Mosqueda, Eddy A Bramer, Timo Roestenberg, Gerrit Brem
Potassium carbonate is a highly hygroscopic salt, and this aspect becomes important for CO2 capture from ambient air. Moreover, CO2 capture from ambient air requires adsorbents with a very low pressure drop. In the present work an activated carbon honeycomb monolith was coated with K2 CO3 , and it was treated with moist N2 to hydrate it. Its CO2 capture capacity was studied as a function of the temperature, the water content of the air, and the air flow rate, following a factorial design of experiments. It was found that the water vapor content in the air had the largest influence on the CO2 adsorption capacity...
March 14, 2018: Industrial & Engineering Chemistry Research
Anne Linhardt, Michael König, Aitziber Iturmendi, Helena Henke, Oliver Brüggemann, Ian Teasdale
Herein, we present the design, synthesis, and characterization of fully degradable, hybrid, star-branched dendritic polyols. First multiarmed polyphosphazenes were prepared as a star-branched scaffold which upon functionalization produced globular branched hydroxyl-functionalized polymers with over 1700 peripheral functional end groups. These polyols with unique branched architectures could be prepared with controlled molecular weights and relatively narrow dispersities. Furthermore, the polymers are shown to undergo hydrolytic degradation to low molecular weight degradation products, the rate of which could be controlled through postpolymerization functionalization of the phosphazene backbone...
March 14, 2018: Industrial & Engineering Chemistry Research
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