Application of method of lines in chemical engineering problems

In this work, two problems in chemical engineering are studied and solved. Estimation of an important parameter of dust explosions, the deflagration index kST , and a study of unsteady state with axial diffusion Plug Flow Reactors are presented. Both problems are approached by characterizing the physical phenomena involved with suitable transport equations. Such equations have been developed with the synergy of both consolidated theoretical models and ad hoc assumptions and semi-empiric approaches, according to the specific problem analyzed. The final equation systems result in a system of non-linear Partial Differential Equations. The numerical solution of such equations has been performed by implementing the Method of Lines, a numerical method based on the discretization of spatial derivative operators, transforming a system of PDEs into a system of ODEs or DAEs. The resulting ODEs/DAEs systems have been implemented and solved inside MAT LABTMenvironment. The Method of Lines is presented for uniform and non-uniform grids, generalized with the use of spatial derivatives discretization stencils of several orders of accuracy. For the estimation of kST , we validated the model with 8 organic dust: Aspirin, Cork, Corn starch, Niacin, Polyethylene, Polystyrene, Sugar and Wheat flour. Results showed an interesting match between experimental and simulated data: predictions for the deflagration index were good, while the evolution of process variables (such as the temperature of the gas phase), still leaves room for improvements. For the PFR study, we propose 1-D models, taking in account the reactor start-up, thermal and material axial diffusion, and the presence of a heating/cooling system. In order to judge the quality of the results, we took as case study a reaction well studied in the literature over the years: the oxidation of Naphthalene. We developed the so-called Runaway Boundaries for the reaction considered. Our results found good matches with the available literature data and analysis. We also noticed a shifting of the Runaway Boundaries when considering a more realistic heating/cooling system

Application of method of lines in chemical engineering problems

In this work, two problems in chemical engineering are studied and solved. Estimation of an important parameter of dust explosions, the deflagration index kST , and a study of unsteady state with axial diffusion Plug Flow Reactors are presented. Both problems are approached by characterizing the physical phenomena involved with suitable transport equations. Such equations have been developed with the synergy of both consolidated theoretical models and ad hoc assumptions and semi-empiric approaches, according to the specific problem analyzed. The final equation systems result in a system of non-linear Partial Differential Equations. The numerical solution of such equations has been performed by implementing the Method of Lines, a numerical method based on the discretization of spatial derivative operators, transforming a system of PDEs into a system of ODEs or DAEs. The resulting ODEs/DAEs systems have been implemented and solved inside MAT LABTMenvironment. The Method of Lines is presented for uniform and non-uniform grids, generalized with the use of spatial derivatives discretization stencils of several orders of accuracy. For the estimation of kST , we validated the model with 8 organic dust: Aspirin, Cork, Corn starch, Niacin, Polyethylene, Polystyrene, Sugar and Wheat flour. Results showed an interesting match between experimental and simulated data: predictions for the deflagration index were good, while the evolution of process variables (such as the temperature of the gas phase), still leaves room for improvements. For the PFR study, we propose 1-D models, taking in account the reactor start-up, thermal and material axial diffusion, and the presence of a heating/cooling system. In order to judge the quality of the results, we took as case study a reaction well studied in the literature over the years: the oxidation of Naphthalene. We developed the so-called Runaway Boundaries for the reaction considered. Our results found good matches with the available literature data and analysis. We also noticed a shifting of the Runaway Boundaries when considering a more realistic heating/cooling system

Adsorption of Heavy Metal Ions on Alginate-Based Magnetic Nanocomposite Adsorbent Beads

Graphene oxide and its magnetic nanoparticle-based composites are a well-known tool to remove heavy metals from wastewater. Unfortunately, one of the major issues in handling such small particles consists of their difficult removal from treated wastewater (even when their magnetic properties are exploited), due to their very small diameter. One possible way to overcome this problem is to embed them in a macroscopic biopolymer matrix, such as alginate or chitosan beads. In this way, the adsorbent becomes easier to handle and can be used to build, for example, a packed column, as in a traditional industrial adsorber. In this work, the removal performances of two different embedded magnetic nanocomposite adsorbents (MNAs) are discussed. The first type of MNA is based on ferrite magnetic nanoparticles (MNPs) generated by coprecipitation using iron(II/III) salts and ammonium hydroxide, while the second is based on a 2D material composed of MNP-decorated graphene oxide. Both MNAs were embedded in cross-linked alginate beads and used to treat artificial water contaminated with chromium(III), nickel(II), and copper(II) in different concentrations. The yield of removal and differences between MNAs and non-embedded magnetic nanomaterials are also discussed. From the results, it was found that the time to reach the adsorption equilibrium is higher when compared to that of the nanomaterials only, due to the lower surface/volume ratio of the beads, but the adsorption capacity is higher, due to the additional interaction with alginate

Integrating Recursive Operability Analysis with Different Risk Assessment Methods: Analysis of the Historical Bp American Refinery Explosion

The British Petroleum (BP) American Refinery accident, back in 2005, was one of the most severe explosions recorded in any industrial accident database. According to both the reconstruction and the interviews with the company, it was found that the causes of the accident where both technical, with the failure of a level controller, which was also badly designed for the isomerization unit, and human, with a very stressed and undersized personnel. In this work, a Quantitative Risk Assessment (QRA) based on the Recursive Operability Analysis (ROA), as hazards and accidental scenarios identification tool, was performed on the unit (BP isomerization unit) involved in the accident. The analysis was carried out exploiting many different techniques, to provide a proper assessment. The quantification of all node-deviation-variables (necessary to establish the real behaviour of the system) was performed by implementing the BP plant in CoCo simulator. Basic events were identified using a simplified Failure Mode and Effects Analysis (FMEA). Then, the magnitude of fire and explosion was estimated basing on the simulation results provided by the ALOHA software. Finally, a Fault Tree Analysis for the BP isomerization unit was performed, quantifying the probability of occurrence of all the most credible scenarios. Probabilities, magnitudes, and risk indexes (function of the distance with respect to the source point) were also estimated. From the analysis, the importance of redundant measurements of the most crucial variables, such as liquid level, and the impact of human errors was highlighted

Influence of Ground on Jet Fire Extension

A common accident in the industrial process industry is the puncturing of storage tanks or rupture of process pipelines containing gases. In these scenarios, the gas will escape the piece of equipment producing a single-phase gas jet. If the fluid is flammable, an ignition source is most probably encountered during the accidental scenario and a jet-fire can follow the leak. Free jets of hazardous gases and free jet-fires have been extensively analyzed in the past literature to assess their shape and extension for safety purposes. Similar analyses have been conducted to observe the effect on shape/extension of neutral jets if obstacles were present. Also, the effect of the ground proximity to the jet source has been studied. In general, the presence of obstacles and the proximity to the ground lead to enlarged hazardous areas, mainly because of the Coanda effect. In this work, flammable jets igniting and forming a jet-fire were considered. The effect of the ground proximity was analyzed, to observe the extension of the flame. Two opposed phenomena were supposed to act on the fire, differently from non-ignited jets: the Coanda effect having an attractive nature towards the ground and the buoyancy effect on the opposite direction. The relevant methane jet-fires case study was considered carrying out computational fluid dynamics (CFD) simulations using the Fire Dynamics Simulator software. The study considered both the jet source height from the ground and the gas relief flowrate effects. CFD results were summarized basing on simple dimensionless parameters to determine the eventual variation of jet-fire extension for preliminary safety analyses

Analysis of the Common Ignition Sources in the Milling Industry

In the summer of 2007, in Fossano, Italy, one of the most catastrophic and famous dust explosions in Italy, caused by flour dust, occurred in Molino Cordero, a historic cereal milling and flour storage plant. The explosion happened during the pneumatic unloading operation of a tank truck, previously accidentally overfilled. Five people lost their lives, and the building was partially destroyed by the powerful explosion. The forensic reconstruction and investigation of this accident were carried out years after the explosion. This paper has presented an assessment of the main potential ignition sources that can be expected in a flour mill, taking into account the typical equipment that is normally installed in this process. The target is to provide the employer and the users of flour mill plants with basic information that can be helpful in carrying out the specific explosion risk assessment, necessary for every single process. Possible improvements, which could be implemented to reduce the risk of explosion to a tolerable level, will be highlighted

Diagnostic performance of multi-organ ultrasound with pocket-sized device in the management of acute dyspnea

The availability of ultra-miniaturized pocket ultrasound devices (PUD) adds diagnostic power to the clinical examination. Information on accuracy of ultrasound with handheld units in immediate differential diagnosis in emergency department (ED) is poor. The aim of this study is to test the usefulness and accuracy of lung ultrasound (LUS) alone or combined with ultrasound of the heart and inferior vena cava (IVC) using a PUD for the differential diagnosis of acute dyspnea (AD)

A Combined Targeted and Whole Exome Sequencing Approach Identified Novel Candidate Genes Involved in Heritable Pulmonary Arterial Hypertension

The pathogenesis of idiopathic and heritable forms of pulmonary arterial hypertension is still not completely understood, even though several causative genes have been proposed, so that a third of patients remains genetically unresolved. Here we applied a multistep approach to extend identification of the genetic bases of such a disease by searching for novel candidate genes/pathways. Twenty-eight patients belonging to 18 families were screened for BMPR2 mutations and BMPR2-negative samples were tested for 12 additional candidate genes by means of a specific massive parallel sequencing-based assay. Finally, whole exome sequencing was performed on four patients showing no mutations at known disease genes, as well as on their unaffected parents. In addition to EIF2AK4, which has been already suggested to be associated with pulmonary veno-occlusive disease, we identified the novel candidate genes ATP13A3, CD248, EFCAB4B, involved in lung vascular remodeling that represent reliable drivers contributing to the disease according to their biological functions/inheritance patterns. Therefore, our results suggest that combining gene panel and whole exome sequencing provides new insights useful for the genetic diagnosis of familial and idiopathic pulmonary arterial hypertension, as well as for the identification of biological pathways that will be potentially targeted by new therapeutic strategies

Investigation of the PI Control Parameters on the Low Temperature Synthesis of 2-octanone

Temperature control is probably the most important factor that influences a chemical reaction yield, in particular when working with strongly exothermic reactions. The oxidation of 2-octanol to 2-octanone is a well-known two phase (liquid-liquid) oxidation reaction, and it suffers of yield loss due to side reactions that lead to further oxidation to a mixture of carboxylic acids. As the reaction is exothermic, controlling the reactor temperature is extremely important for a safe operation. A temperature control naturally induces fluctuations within the system, which can impact the kinetics of the desired reaction. The aim of this work is to investigate the impact of the Proportional-Integral temperature controller parameters on the conversion to 2-octanone. The reaction is carried out in a semi-batch reactor, dosing 2-octanol on a solution of nitric acid. The production of nitrosonium ion is promoted by adding sodium nitrite to the nitric acid. The reaction is carried out with high stirring speed, in order to work under full chemical control regime, avoiding the effect of material diffusion between the two phases. Several simulations were done referring to an Easymax™ 402 Workstation (Mettler Toledo) under an isothermal temperature control mode. Target temperatures were chosen in the -15 - 15 °C range. The proportional parameter was tested in the range of 5-15, and the integral parameter was kept in the range of 60-600 s. Results showed that runaway boundaries are significatively affected by the values of the temperature controller parameters, highlighting how it is fundamental a calorimetric investigation of the process in view of a safe process optimization

Study of the Electric Spark and Combustion Characteristic Times in a Mike 3 Apparatus

Understanding how dust can ignite and explode in an industrial contest is an important and complex task, and much of the work around this is mainly performed via experimental measurements, in accordance to specific standards. However, those same properties are straightforwardly closely related to the nature of the experimental tests. Among these, the Minimum Ignition Energy (MIE) of a dust cloud, that is usually measured in a MIKE 3 apparatus, can be affected by several factors, as: delay time of the electric spark with respect to the dust-air dispersion formation inside the apparatus, dust concentration, humidity content, dust granulometry, etc. The delay time is one of the worst parameters to adjust, because the fluid-dynamics of the dust-air mixture inside the tube is not easily predictable. Within this work, a study on the characteristic times of all the relevant phenomena occurring within a MIKE 3 apparatus was done by means of slow-motion videos of the tests. Particularly, three different characteristic times were compared referring to a given sample of niacin dust: dust lifting and settling times, effective spark delay time (that is, the time at which the spark is visible) and combustion time (that is, the time at which the flame is visible). According to the results, the effective delay time is almost always quite different with respect to the theoretical one, influencing the effective concentration of dust between the electrodes and, finally, the possibility to have a flame ignition or not within the apparatus. This means that the value of the MIE parameter can be profoundly influenced by the effective delay. Keywords: Process Safety; Dust Explosions; Minimum Ignition Energy; Spark Dela