Search results for: batch bulk methyl methacrylate polymerization

Authors: Abdelnasser Mohamed, R. Fat-Helbary, H. El Khashab, K. EL Faragawy

Abstract:

Tushka New City is one of the proposed new cities in South Egypt. It is located in the eastern part of the western Desert of Egypt between latitude 22.878º and 22.909º N and longitude 31.525º and 31.635º E, about 60 kilometers far from Abu Simble City. The main target of the present study is the investigation of the shallow subsurface structure conditions and the dynamic characteristics of subsurface rocks using the shallow seismic refraction technique. Forty seismic profiles were conducted to calculate the P- and S-waves velocity at the study area. P- and SH-waves velocities can be used to obtain the geotechnical parameters and also SH-wave can be used to study the vibration characteristics of the near surface layers, which are important for earthquakes resistant structure design. The output results of the current study indicated that the P-waves velocity ranged from 450 to 1800 m/sec and from 1550 to 3000 m/sec for the surface and bedrock layer respectively. The SH-waves velocity ranged from 300 to 1100 m/sec and from 1000 to 1800 m/sec for the surface and bedrock layer respectively. The thickness of the surface layer and the depth to the bedrock layer were determined along each profile. The bulk density ρ of soil layers that used in this study was calculated for all layers at each profile in the study area. In conclusion, the area is mainly composed of compacted sandstone with high wave velocities, which is considered as a good foundation rock. The south western part of the study area has minimum values of the computed P- and SH-waves velocities, minimum values of the bulk density and the maximum value of the mean thickness of the surface layer.

Keywords: seismic refraction, Tushak new city, P-waves, SH-waves

Procedia PDF Downloads 381

Authors: Avinash Vellore Sunder, Shikha Shah, Pramod P. Wangikar

Abstract:

The enzymatic conversion of nitriles to carboxylic acids by nitrilases has gained significance in the green synthesis of several pharmaceutical precursors and fine chemicals. While nitrilases have been characterized from different sources, the industrial application requires the identification of nitrilases that possess higher substrate tolerance, wider specificity and better thermostability, along with the development of an efficient bioprocess for producing large amounts of nitrilase. To produce large amounts of nitrilase, we developed a fed-batch fermentation process on defined media for the high cell density cultivation of E. coli cells expressing the well-studied nitrilase from Alcaligenes fecalis. A DO-stat feeding approach was employed combined with an optimized post-induction strategy to achieve nitrilase titer of 2.5*105 U/l and 78 g/l dry cell weight. We also identified 16 novel nitrilase sequences from genome mining and analysis of substrate binding residues. The nitrilases were expressed in E. coli and their biocatalytic potential was evaluated on a panel of 22 industrially relevant nitrile substrates using high-throughput screening and HPLC analysis. Nine nitrilases were identified to exhibit high activity on structurally diverse nitriles including aliphatic and aromatic dinitriles, heterocyclic, -hydroxy and -keto nitriles. With fed-batch biotransformation, whole-cell Zobelia galactanivorans nitrilase achieved yields of 2.4 M nicotinic acid and 1.8 M isonicotinic acid from 3-cyanopyridine and 4-cyanopyridine respectively within 5 h, while Cupravidus necator nitrilase enantioselectively converted 740 mM mandelonitrile to (R)–mandelic acid. The nitrilase from Achromobacter insolitus could hydrolyze 542 mM iminodiacetonitrile in 1 h. The availability of highly active nitrilases along with bioprocesses for enzyme production expands the toolbox for industrial biocatalysis.

Keywords: biocatalysis, isonicotinic acid, iminodiacetic acid, mandelic acid, nitrilase

Procedia PDF Downloads 234

Authors: Babak Eslami

Abstract:

Bimodal and trimodal AFM have provided additional capabilities to scanning probe microscopy characterization techniques. These capabilities have specifically enhanced material characterization of surfaces and provided subsurface imaging in addition to conventional topography images. Bimodal and trimodal AFM, being different techniques of multifrequency AFM, are based on exciting the cantilever’s fundamental eigenmode with second and third eigenmodes simultaneously. Although higher eigenmodes provide a higher number of observables that can provide additional information about the sample, they cause experimental challenges. In this work, different experimental approaches for enhancing AFM images in multifrequency for different characterization goals are provided. The trade-offs between eigenmodes including the advantages and disadvantages of using each mode for different samples (ranging from stiff to soft matter) in both air and liquid environments are provided. Additionally, the advantage of performing conventional single tapping mode AFM with higher eigenmodes of the cantilever in order to reduce sample indentation is discussed. These analyses are performed on widely used polymers such as polystyrene, polymethyl methacrylate and air nanobubbles on different surfaces in both air and liquid.

Keywords: multifrequency, sensitivity, soft matter, polymer

Procedia PDF Downloads 134

Authors: Shigenori Togashi, Yukako Asano

Abstract:

We developed an effective microfluidic device for photoreactions with low reflectance and good heat conductance. The performance of this microfluidic device was tested by carrying out a photoreactive synthesis of benzopinacol and acetone from benzophenone and 2-propanol. The yield reached 36% with an irradiation time of 469.2 s and was improved by more than 30% when compared to the values obtained by the batch method. Therefore, the microfluidic device was found to be effective for improving the yields of photoreactions.

Keywords: microfluidic device, photoreaction, black aluminum oxide, benzophenone, yield improvement

Procedia PDF Downloads 242

Authors: Van Tran Thi Thuy, Dukjoon Kim

Abstract:

A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

Procedia PDF Downloads 415

Authors: Asselah Amel, Affif Chaouche M'yassa, Toudji Amira, Tazerouti Amel

Abstract:

This study covers two aspects ; the biodegradability and the performances in corrosion inhibition of a series of synthetized surfactants namely Φ- sodium methyl ester sulfonates (Φ-MES: C₁₂-MES, C₁₄-MES and C₁₆-MES. The biodegradability of these organic compounds was studied using the respirometric method, ‘the standard ISO 9408’. Degradation was followed by analysis of dissolved oxygen using the dissolved oxygen meter over 28 days and the results were compared with that of sodium dodecyl sulphate (SDS). The inoculum used consists of activated sludge taken from the aeration basin of the biological wastewater treatment plant in the city of Boumerdes-Algeria. In addition, the anticorrosive performances of Φ-MES surfactants on a carbon steel "X70" were evaluated in an injection water from a well of Hassi R'mel region- Algeria, known as Baremian water, and are compared to sodium dodecyl sulphate. Two technics, the weight loss and the linear polarization resistance corrosion rate (LPR) are used allowing to investigate the relationships between the concentrations of these synthetized surfactants and their surface properties, surface coverage and inhibition efficiency. Various adsorption isotherm models were used to characterize the nature of adsorption and explain their mechanism. The results show that the MES anionic surfactants was readily biodegradable, degrading faster than SDS, about 88% for C₁₂-MES compared to 66% for the SDS. The length of their carbon chain affects their biodegradability; the longer the chain, the lower the biodegradability. The inhibition efficiency of these surfactants is around 78.4% for C₁₂-MES, 76.60% for C₁₄-MES and 98.19% for C₁₆-MES and increases with their concentration and reaches a maximum value around their critical micelle concentrations ( CMCs). Scanning electron microscopy coupled to energy dispersive X-ray spectroscopy allowed to the visualization of a good adhesion of the protective film formed by the surfactants to the surface of the steel. The studied surfactants show the Langmuirian behavior from which the thermodynamic parameters as adsorption constant (Kads), standard free energy of adsorption (〖∆G〗_ads^0 ) are determined. Interaction of the surfactants with steel surface have involved physisorptions.

Keywords: corrosion, surfactants, adsorption, adsorption isotherems

Procedia PDF Downloads 97

Authors: Yanli Zhao, Jian Chen, Shouxiang Lu

Abstract:

Flame spread over solid fuels in high pressure situations such as nuclear containment shells and hyperbaric oxygen chamber has potential to result in catastrophic disaster, thus requiring best knowledge. This paper reveals experimentally the flame spread behaviors over fuel cylinders in high pressures. The fuel used in this study is polyethylene and polymethyl methacrylate cylinders with 4mm diameter. Ambient gas is fixed as air and total pressures are varied from naturally normal pressure (100kPa) to elevated pressure (400kPa). Flame appearance, burning rate and flame spread were investigated experimentally and theoretically. Results show that high pressure significantly affects the flame appearance, which is as the pressure increases, flame color changes from luminous yellow to orange and the orange part extends down towards the base of flame. Besides, the average flame width and height, and the burning rate are proved to increase with increasing pressure. What is more, flame spread rates become higher as pressure increases due to the enhancement of heat transfer from flame to solid surface in elevated pressure by performing a simplified heat balance analysis.

Keywords: cylinder fuel, flame spread, heat transfer, high pressure

Procedia PDF Downloads 378

Authors: Lijuan Li

Abstract:

Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

Procedia PDF Downloads 305

Authors: Valentin Père, Mathieu Milhé, Fabien Baillon, Jean-Louis Dirion

Abstract:

Microgrids offer potential solutions to meet the need for local grid stability and increase isolated networks autonomy with the integration of intermittent renewable energy production and storage facilities. In such a context, sizing production and storage for a given network is a complex task, highly depending on input data such as power load profile and renewable resource availability. This work aims at developing an operating cost computation methodology for different microgrid designs based on the use of deep reinforcement learning (RL) algorithms to tackle the optimal operation problem in stochastic environments. RL is a data-based sequential decision control method based on Markov decision processes that enable the consideration of random variables for control at a chosen time scale. Agents trained via RL constitute a promising class of Energy Management Systems (EMS) for the operation of microgrids with energy storage. Microgrid sizing (or design) is generally performed by minimizing investment costs and operational costs arising from the EMS behavior. The latter might include economic aspects (power purchase, facilities aging), social aspects (load curtailment), and ecological aspects (carbon emissions). Sizing variables are related to major constraints on the optimal operation of the network by the EMS. In this work, an islanded mode microgrid is considered. Renewable generation is done with photovoltaic panels; an electrochemical battery ensures short-term electricity storage. The controllable unit is a hydrogen tank that is used as a long-term storage unit. The proposed approach focus on the transfer of agent learning for the near-optimal operating cost approximation with deep RL for each microgrid size. Like most data-based algorithms, the training step in RL leads to important computer time. The objective of this work is thus to study the potential of Batch-Constrained Q-learning (BCQ) for the optimal sizing of microgrids and especially to reduce the computation time of operating cost estimation in several microgrid configurations. BCQ is an off-line RL algorithm that is known to be data efficient and can learn better policies than on-line RL algorithms on the same buffer. The general idea is to use the learned policy of agents trained in similar environments to constitute a buffer. The latter is used to train BCQ, and thus the agent learning can be performed without update during interaction sampling. A comparison between online RL and the presented method is performed based on the score by environment and on the computation time.

Keywords: batch-constrained reinforcement learning, control, design, optimal

Procedia PDF Downloads 123

Authors: Habib Khodaverdiloo, Fatemeh Afrasiabi, Farrokh Asadzadeh, Martinus Th. Van Genuchten

Abstract:

The soil particle-size distribution (PSD) is known to affect a broad range of soil physical, mechanical and hydraulic properties. Complete descriptions of a PSD curve should provide more information about these properties as opposed to having only information about soil textural class or the soil sand, silt and clay (SSC) fractions. We compared the accuracy of 19 different models of the cumulative PSD in terms of fitting observed data from a large number of Iranian soils. Parameters of the six most promising models were correlated with measured values of the field saturated hydraulic conductivity (Kfs), the mean weight diameter of soil aggregates (MWD), bulk density (ρb), and porosity (∅). These same soil properties were correlated also with conventional PSD parameters (SSC fractions), selected geometric PSD parameters (notably the mean diameter dg and its standard deviation σg), and several other PSD parameters (D50 and D60). The objective was to find the best predictions of several soil physical quality indices and the soil hydraulic properties. Neither SSC nor dg, σg, D50 and D60 were found to have a significant correlation with both Kfs or logKfs, However, the parameters of several cumulative PSD models showed statistically significant correlation with Kfs and/or logKfs (|r| = 0.42 to 0.65; p ≤ 0.05). The correlation between MWD and the model parameters was generally also higher than either with SSC fraction and dg, or with D50 and D60. Porosity (∅) and the bulk density (ρb) also showed significant correlation with several PSD model parameters, with ρb additionally correlating significantly with various geometric (dg), mechanical (D50 and D60), and agronomic (clay and sand) representations of the PSD. The fitted parameters of selected PSD models furthermore showed statistically significant correlations with Kfs,, MWD and soil porosity, which may be viewed as soil quality indices. Results of this study are promising for developing more accurate pedotransfer functions.

Keywords: particle size distribution, soil texture, hydraulic conductivity, pedotransfer functions

Procedia PDF Downloads 279

Authors: Hasan Türe, Kader Terzioglu, Evren Tunca

Abstract:

Contamination of aqueous environment by heavy metal ions is a serious and complex problem, owing to their hazards to human being and ecological systems. The treatment methods utilized for removing metal ions from aqueous solution include membrane separation, ion exchange and chemical precipitation. However, these methods are limited by high operational cost. Recently, biobased beads are considered as promising biosorbent to remove heavy metal ions from water. The aim of present study was to characterize the alginate/perlite composite beads and to investigate the adsorption performance of obtained beads for removing Pb (II) from aqueous solution. Alginate beads were synthesized by ionic gelation methods and different amount of perlite (aljinate:perlite=1, 2, 3, 4, 5 wt./wt.) was incorporated into alginate beads. Samples were characterized by means of X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM). The effects of perlite level, the initial concentration of Pb (II), initial pH value of Pb(II) solution and effect of contact time on the adsorption capacity of beads were investigated by using batch method. XRD analysis indicated that perlite includes silicon or silicon and aluminum bearing crystalline phase. The diffraction pattern of perlite containing beads is similar to that of that perlite powder with reduced intensity. SEM analysis revealed that perlite was embedded into alginate polymer and SEM-EDX (Energy-Dispersive X-ray) showed that composite beads (aljinate:perlite=1) composed of C (41.93 wt.%,), O (43.64 wt.%), Na (10.20 wt.%), Al (0.74 wt.%), Si (2.72 wt.%) ve K (0.77 wt.%). According to TGA analysis, incorporation of perlite into beads significantly improved the thermal stability of the samples. Batch experiment indicated that optimum pH value for Pb (II) adsorption was found at pH=7 with 1 hour contact time. It was also found that the adsorption capacity of beads decreased with increases in perlite concentration. The results implied that alginate/perlite composite beads could be used as promising adsorbents for the removal of Pb (II) from wastewater. Acknowledgement: This study was supported by TUBITAK (Project No: 214Z146).

Keywords: alginate, adsorption, beads, perlite

Procedia PDF Downloads 290

Authors: Miroslav Dumbrovsky, Lucie Larisova

Abstract:

The infiltration characteristic of the soil surface is one of the major factors that determines the potential soil degradation risk. The physical, chemical and biological characteristic of soil is changed by the processing of soil. The infiltration soil ability has an important role in soil and water conservation. The subject of the contribution is the evaluation of the influence of the conventional tillage and reduced tillage technology on soil surface crusting processing and infiltration properties of the soil in the North Bohemia region. Field experimental work at the area was carried out in the years 2013-2016 on Cambisol district medium-heavy clayey soil. The research was conducted on sloping erosion-endangered blocks of compacted arable land. The areas were chosen each year in the way that one of the experimental areas was handled by conventional tillage technologies and the other by reduced tillage technologies. Intact soil samples were taken into Kopecký´s cylinders in the three landscape positions, at a depth of 10 cm (representing topsoil) and 30 cm (representing subsoil). The cumulative infiltration was measured using a mini-disc infiltrometer near the consumption points. The Zhang method (1997), which provides an estimate of the unsaturated hydraulic conductivity K(h), was used for the evaluation of the infiltration tests of the mini-disc infiltrometer. The soil profile processed by conventional tillage showed a higher degree of compaction and soil crusting processing. The bulk density was between 1.10–1.67 g.cm⁻³, compared to the land processed by the reduced tillage technology, where the values were between 0.80–1.29 g.cm⁻³. Unsaturated hydraulic conductivity values were about one-third higher within the reduced tillage technology soil processing.

Keywords: soil crusting processing, unsaturated hydraulic conductivity, cumulative infiltration, bulk density, porosity

Procedia PDF Downloads 247

Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz

Abstract:

There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.

Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys

Procedia PDF Downloads 243

Authors: Mehtap Çalışkan, Nilüfer Yıldız Varan, Volkan Kaplan

Abstract:

New orientations have emerged in the textile sector as a result of increasing global competition and environmental problems. Under the scope of new understandings, it is required to bring forward multi-functional, simple and environmentally friendly methods that will meet tight economic and ecological demands of today. Plasma technology has become a significant alternative in this sense. This technology may provide great advantages in case it is developed, however, it does not receive adequate consideration. In this study, plasma treatment was applied by using glow discharge plasma system to 100% polyethylene terephthalate (PET) and 95% PET/5% elastane fabrics and then the effects of plasma polymerization on fabric surface was tested and analyzed using water and oil repellent finishes.

Keywords: plasma, polyester, elastane, water repellency, oil repellency

Procedia PDF Downloads 323

Authors: Rehin Sulay, Anandhu Krishna, Jintumol Mathew, Vibin Ipe Thomas

Abstract:

N-Nitrosodimethyl amine, the simplest member of the N-Nitrosoamine family, is a carcinogenic and mutagenic agent that has gained considerable research interest owing to its toxic nature. Ozonation of industrially important hydrazines such as unsymmetrical dimethylhydrazine (UDMH) or monomethylhydrazine (MMH) has been associated with NDMA formation and accumulation in the environment. UDMH/MMH - ozonation also leads to several other transformation products such as acetaldehyde dimethyl hydrazone (ADMH), tetramethyl tetra azene (TMT), diazomethane, methyl diazene, etc, which can be either precursors or competitors for NDMA formation.In this work, we explored the formation mechanism of ADMH and TMT from UDMH-ozonation and their further oxidation to NDMA using the second-order Moller Plesset perturbation theory employing the 6-311G(d) basis set. We have also investigated how MMH selectively forms methyl diazene and diazomethane under normal conditions and NDMA in the presence of excess ozone. Our calculations indicate that the reactions proceed via an initial H abstraction from the hydrazine –NH2 group followed by the oxidation of the generated N-radical species. The formation of ADMH from the UDMH-ozone reaction involves an acetaldehyde intermediate, which then reacts with a second UDMH molecule to generate ADMH. The preferable attack of ozone molecule on N=C bond of ADMH generates DMAN intermediate, which subsequently undergoes oxidation to form NDMA. Unlike other transformation products, TMT formation occurs via the dimerization of DMAN. Though there exist a N=N bonds in the TMT, which are preferable attacking sites for ozone, experimental studies show the lower yields of NDMA formation, which corroborates with the high activation barrier required for the process(42kcal/mol).Overall, our calculated results agree well with the experimental observations and rate constants. Computational calculations bring insights into the electronic nature and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.

Keywords: reaction mechanism, ozonation, substituted hydrazine, transition state

Procedia PDF Downloads 82

Authors: Dwi Arisandi Wijaya, Ernawati Arifin Giri-Rachman, Neni Nurainy

Abstract:

Typhoid fever disease can be prevented by using a polysaccharide-based vaccine Vi which is a virulence factor of S.typhi. To produce high yield Vi polysaccharide from bacteria, it is important to know the biosynthesis of Vi polysaccharide and the regulators involved. In the In vivo condition, S. typhi faces different osmolarity, and the bacterial two-component system OmpR-EnvZ, regulate by up and down Capsular Vi polysaccharide biosynthesis. A high yielded Vi Polysaccharide strain, S. typhi strain C6524 used to study the effect of media osmolarity on Vi polysaccharide biosynthesis and the osmoregulation pattern of S. typhi strain C6524. The methods were performed by grown S. typhi strain C6524 grown on medium with 50 mM, 100 mM, and 150 mM osmolarity with the batch system. Vi polysaccharide concentration was measured by ELISA method. For further investigation of the osmoregulation pattern of strain C6524, the osmoregulator gene, OmpR, has been isolated and sequenced using the specific primer of the OmpR gene. Nucleotide sequence analysis is done with BLAST and Lallign. Amino Acid sequence analysis is done with Prosite and Multiple Sequence Alignment. The results of cultivation showed the average content of polysaccharide Vi for 50 mM, 100 mM, and 150 mM osmolarities 11.49 μg/mL, 12.06 μg/mL, and 14.53 μg/mL respectively. Analysis using Anova stated that the osmolarity treatment of 150 mM significantly affects Vi content. Analysis of nucleotide sequences shows 100% identity between S. typhi strain C6524 and Ty2. Analysis of amino acid sequences shows that the OmpR response regulator protein of the C6524 strain also has a α4-β5-α5 motif which is important for the regulatory activation system when phosphorylation occurs by domain kinase. This indicates that the regulator osmolarity response of S. typhi strain C6524 has no difference with the response regulator owned by S. typhi strain Ty2. A high Vi response rate in the 150 mM osmolarity treatment requires further research for RcsB-RcsC, another two-component system involved in Vi Biosynthesis.

Keywords: osmoregulator, OmpR, Salmonella, Vi polysaccharide

Procedia PDF Downloads 198

Authors: Amriana Hifizah, Philip Edward Vercoe, Graeme Bruce Martin, Teuku Reza Ferasy, Muhammad Hambal

Abstract:

Many native forage plant species have been used in Indonesia as feed for ruminants. However, less information is available about how these plants affect productivity, let alone methane emissions. In the province of Aceh, where the traditional practice is to feed local forages to small ruminants, the farmers are not satisfied with the productivity of their livestock, and they attribute this problem to poor availability and too few options for good quality forages. Forage quality is reduced by high environmental temperatures which increase the amount of lignification. In addition to reducing productivity, these factors also increase enteric methane production. A preliminary survey about potential forage species was completed in three different districts, two of low elevation and one of high elevation: Syiah Kuala (05°30’5.08” N to 095°24’7.35” E), elevation 29 m MSL; Kajhu (05°32’34.6” N to 095°21’17.7” E), elevation 30 m MSL; Lembah Seulawah (05°28'06.4" N to 095°43' 14.2" E), elevation 254 m MSL. Information about local plants was collected in a semi-structured interview with scientists, government field officers and local farmers, in the city of Banda Aceh and in those three districts. The outcome was a list 40 species that could be useful, of which 21 were selected for further study. The selection process was based on several criteria: high availability, high protein content, low toxicity, and evidence of secondary metabolites (eg, history of medicinal plants for both human and animals). For some of the selected medicinal plants, there is experimental evidence of effects on methane production during rumen fermentation. Subsequently, the selected forages were tested for their effects on rumen fermentation in vitro, using batch culture. The data produced will be used to identify forages with the potential to reduce CH4 emissions. These candidates will then be assessed for their benefits (fermentability and productivity) and potential deleterious side-effects.

Keywords: batch culture, forage, methane, rumen

Procedia PDF Downloads 336

Authors: Mihaela Beregoi, Horia Iovu, Cristina Busuioc, Alexandru Evanghelidis, Elena Matei, Monica Enculescu, Ionut Enculescu

Abstract:

Nanomaterials field is very attractive for all researchers who are attempting to develop new devices with the same or improved properties than the micro-sized ones, while reducing the reagents and power consumptions. In this way, a wide range of nanomaterials were fabricated and integrated in applications for electronics, optoelectronics, solar cells, tissue reconstruction and drug delivery. Obviously, the most appealing ones are those dedicated to the medical domain. Different types of nano-sized materials, such as particles, fibers, films etc., can be synthesized by using physical, chemical or electrochemical methods. One of these techniques is electrospinning, which enable the production of fibers with nanometric dimensions by pumping a polymeric solution in a high electric field; due to the electrostatic charging and solvent evaporation, the precursor mixture is converted into nonwoven meshes with different fiber densities and mechanical properties. Moreover, polyaniline is a conducting polymer with interesting optical properties, suitable for displays and electrochromic windows. Otherwise, polyaniline is an electroactive polymer that can contract/expand by applying electric stimuli, due to the oxidation/reduction reactions which take place in the polymer chains. These two main properties can be exploited in order to synthesize smart materials that change their dimensions, exhibiting in the same time good electrochromic properties. In the context aforesaid, a poly(methyl metacrylate) solution was spun to get webs composed of fibers with diameter values between 500 nm and 1 µm. Further, the polymer meshes were covered with a gold layer in order to make them conductive and also appropriate as working electrode in an electrochemical cell. The gold shell was deposited by DC sputtering. Such metalized fibers can be transformed into smart materials by covering them with a thin layer of conductive polymer. Thus, the webs were coated with a polyaniline film by the electrochemical route, starting from and aqueous solution of aniline and sulfuric acid, where sulfuric acid acts as oxidant agent. For the polymerization of aniline, a saturated calomel electrode was employed as reference, a platinum plate as counter electrode and the gold covered webs as working electrode. Chronoamperometry was selected as deposition method for polyaniline, by modifying the deposition time. Metalized meshes with different fiber densities were used, the transmission ranging between 70 and 80 %. The morphological investigation showed that polyaniline layer has a granular structure for all deposition experiments. As well, some preliminary optical tests were done by using sulfuric acid as electrolyte, which revealed the modification of polyaniline colour from green to dark blue when applying a voltage. In conclusion, new multilayered materials were obtained by a simple approach: the merge of the electrospinning method benefits with polyaniline chemistry. This synthesis method allows the fabrication of structures with reproducible characteristics, suitable for display or tissue substituents.

Keywords: electrospinning, fibers, smart materials, polyaniline

Procedia PDF Downloads 294

Authors: C. Müller, T. Ortmann, S. Scholl, H. J. Jördening

Abstract:

Multienzymatic catalysis can be used as an alternative to chemical synthesis or hydrolysis of polysaccharides for the production of high value oligosaccharides from cheap resources such as sucrose. However, development of multienzymatic processes is complex, especially with respect to suitable conditions for enzymes originating from different organisms. Furthermore, an optimal configuration of the catalysts in a reaction cascade has to be found. These challenges can be approached by design of experiments. The system investigated in this study is a trienzymatic catalyzed reaction which results in laminaribiose production from sucrose and comprises covalently immobilized sucrose phosphorylase (SP), glucose isomerase (GI) and laminaribiose phosphorylase (LP). Operational windows determined with design of experiments and kinetic data of the enzymes were used to optimize the enzyme ratio for maximum product formation and minimal production of byproducts. After adjustment of the enzyme activity ratio to 1: 1.74: 2.23 (SP: LP: GI), different process options were investigated in silico. The considered options included substrate dependency, the use of glucose as co-substrate and substitution of glucose isomerase by glucose addition. Modeling of batch operation in a stirred tank reactor led to yields of 44.4% whereas operation in a continuous stirred tank reactor resulted in product yields of 22.5%. The maximum yield in a bienzymatic system comprised of sucrose phosphorylase and laminaribiose phosphorylase was 67.7% with sucrose and different amounts of glucose as substrate. The experimental data was in good compliance with the process model for batch operation. The continuous operation will be investigated in further studies. Simulation of operational process possibilities enabled us to compare various operational modes regarding different aspects such as cost efficiency, with the minimum amount of expensive and time-consuming practical experiments. This gives us more flexibility in process implementation and allows us, for example, to change the production goal from laminaribiose to higher oligosaccharides.

Keywords: design of experiments, enzyme kinetics, multi-enzymatic system, in silico process development

Procedia PDF Downloads 338

Authors: Choonoh Lee, Seyeon Park, Dongyun Kang, Jaehyeong Choi, Soojee Kim, Younggeun Kim

Abstract:

Market Kurly is the first South Korean online grocery retailer that guarantees same-day, overnight shipping. More than 1.6 million customers place an average of 4.7 million orders and add 3 to 14 products into a cart per month. The company has sold almost 30,000 kinds of various products in the past 6 months, including food items, cosmetics, kitchenware, toys for kids/pets, and even flowers. The company is operating and expanding multiple dry, cold, and frozen fulfillment centers in order to store and ship these products. Due to the scale and complexity of the fulfillment, pick-pack-ship processes are planned and operated in batches, and thus, the planning that decides the batch of the customers’ orders is a critical factor in overall productivity. This paper introduces a metaheuristic optimization method that reduces the complexity of batch processing in a fulfillment center. The method is an iterative genetic algorithm with heuristic creation and evolution strategies; it aims to group similar orders into pick-pack-ship batches to minimize the total number of distinct products. With a well-designed approach to create initial genes, the method produces streamlined plans, up to 13.5% less complex than the actual plans carried out in the company’s fulfillment centers in the previous months. Furthermore, our digital-twin simulations show that the optimized plans can reduce 3% of operation time for packing, which is the most complex and time-consuming task in the process. The optimization method implements a multithreading design on the Spring framework to support the company’s warehouse management systems in near real-time, finding a solution for 4,000 orders within 5 to 7 seconds on an AWS c5.2xlarge instance.

Keywords: fulfillment planning, genetic algorithm, online grocery retail, optimization

Procedia PDF Downloads 83

Authors: Anna Stepien

Abstract:

The paper presents the results of research on modifications of sand-lime bricks, especially using glass additives (glass fiber and glass sand) and other additives (e.g.:basalt&barite aggregate, lithium silicate and microsilica) as well. The main goal of this paper is to answer the question ‘How to use glass additives in the sand-lime mass and get a better bricks?’ The article contains information on modification of sand-lime bricks using glass fiber, glass sand, microsilica (different structure of silica). It also presents the results of the conducted compression tests, which were focused on compressive strength, water absorption, bulk density, and their microstructure. The Scanning Electron Microscope, spectrum EDS, X-ray diffractometry and DTA analysis helped to define the microstructural changes of modified products. The interpretation of the products structure revealed the existence of diversified phases i.e.the C-S-H and tobermorite. CaO-SiO2-H2O system is the object of intensive research due to its meaning in chemistry and technologies of mineral binding materials. Because the blocks are the autoclaving materials, the temperature of hydrothermal treatment of the products is around 200°C, the pressure - 1,6-1,8 MPa and the time - up to 8hours (it means: 1h heating + 6h autoclaving + 1h cooling). The microstructure of the products consists mostly of hydrated calcium silicates with a different level of structural arrangement. The X-ray diffraction indicated that the type of used sand is an important factor in the manufacturing of sand-lime elements. Quartz sand of a high hardness is also a substrate hardly reacting with other possible modifiers, which may cause deterioration of certain physical and mechanical properties. TG and DTA curves show the changes in the weight loss of the sand-lime bricks specimen against time as well as the endo- and exothermic reactions that took place. The endothermic effect with the maximum at T=573°C is related to isomorphic transformation of quartz. This effect is not accompanied by a change of the specimen weight. The next endothermic effect with the maximum at T=730-760°C is related to the decomposition of the calcium carbonates. The bulk density of the brick it is 1,73kg/dm3, the presence of xonotlite in the microstructure and significant weight loss during DTA and TG tests (around 0,6% after 70 minutes) have been noticed. Silicate elements were assessed on the basis of their compressive property. Orthogonal compositional plan type 3k (with k=2), i.e.full two-factor experiment was applied in order to carry out the experiments both, in the compression strength test and bulk density test. Some modification (e.g.products with barite and basalt aggregate) have improved the compressive strength around 41.3 MPa and water absorption due to capillary raising have been limited to 12%. The next modification was adding glass fiber to sand-lime mass, then glass sand. The results show that the compressive strength was higher than in the case of traditional bricks, while modified bricks were lighter.

Keywords: bricks, fiber, glass, microstructure

Procedia PDF Downloads 347

Authors: Maali-Amel Mersel, Lajos Fodor, Otto Horvath

Abstract:

Photocatalytic H₂ production by H₂S decomposition is regarded to be an environmentally friendly process to produce carbon-free energy through direct solar energy conversion. For this purpose, sulphide-based materials, as photocatalysts, were widely used due to their excellent solar spectrum responses and high photocatalytic activity. The loading of proper co-catalysts that are based on cheap and earth-abundant materials on those semiconductors was shown to play an important role in the improvement of their efficiency. In this research, CdS-ZnS composite was studied because of its controllable band gap and excellent performance for H₂ evolution under visible light irradiation. The effects of the modification of this photocatalyst with different types of materials and the influence of the preparation parameters on its H₂ production activity were investigated. The CdS-ZnS composite with an enhanced photocatalytic activity for H₂ production was synthesized from ammine complexes. Two types of modification were used: compounds of Ni-group metals (NiS, PdS, and Pt) were applied as co-catalyst on the surface of CdS-ZnS semiconductor, while NiS, MnS, CoS, Ag₂S, and CuS were used as a dopant in the bulk of the catalyst. It was found that 0.1% of noble metals didn’t remarkably influence the photocatalytic activity, while the modification with 0.5% of NiS was shown to be more efficient in the bulk than on the surface. The modification with other types of metals results in a decrease of the rate of H₂ production, while the co-doping seems to be more promising. The preparation parameters (such as the amount of ammonia to form the ammine complexes, the order of the preparation steps together with the hydrothermal treatment) were also found to highly influence the rate of H₂ production. SEM, EDS and DRS analyses were made to reveal the structure of the most efficient photocatalysts. Moreover, the detection of the conduction band electron on the surface of the catalyst was also investigated. The excellent photoactivity of the CdS-ZnS catalysts with and without modification encourages further investigations to enhance the hydrogen generation by optimization of the reaction conditions.

Keywords: H₂S, photoactivity, photocatalytic H₂ production, CdS-ZnS

Procedia PDF Downloads 131

Authors: Dhaivat S. Soni, Snehal Thakor, Afroz Bhatti

Abstract:

The prepare CNTs in bulk quantity by as easiest as possible method with highly pure and small diameter. Prepared CNTs first charactered its structural parameter for the conformation of CNTs and purity. Surface morphology of CNTs stured by using various instruments finally study application of prepared CNTs in various field. Carbon nanotubes (CNTs) were synthesized in large scale by pyrolyzing activated carbon in sealed autoclaves.

Keywords: nanostructures, nanotubes, carbon, pyrolysis

Procedia PDF Downloads 400

Authors: Mthiyane Pretty, Mitsui Toshiake, Nagano Hirohiko, Aycan Murat

Abstract:

Among the most significant greenhouse gases released from rice fields are methane and carbon dioxide. The primary focus of this research was to quantify CH₄ and CO₂ gas using different 4 rice cultivars, two water regimes, and a recording of soil moisture and temperature. In this study, we hypothesized that paddy field soils may directly affect soil enzymatic activities and physicochemical properties in the rhizosphere soil of paddy fields and subsequently indirectly affect the activity, abundance, diversity, and community composition of methanogens, ultimately affecting CH₄ flux. The experiment was laid out in the randomized block design with two treatments and three replications for each genotype. In two treatments, paddy fields and artificial soil were used. 35 days after planting (DAP), continuous flooding irrigation, Alternate wetting, and drying (AWD) were applied during the vegetative stage. The highest recorded measurements of soil and environmental parameters were soil moisture at 76%, soil temperature at 28.3℃, Bulk EC at 0.99 ds/m, and pore water EC at 1,25, using HydraGO portable soil sensor system. Gas samples were carried out once on a weekly basis at 09:00 am and 12: 00 pm to obtain the mean GHG flux. Gas Chromatography (GC, Shimadzu, GC-2010, Japan) was used for the analysis of CH4 and CO₂. The treatments with paddy field soil had a 1.3℃ higher temperature than artificial soil. The overall changes in Bulk EC were not significant across the treatment. The CH₄ emission patterns were observed in all rice genotypes, although they were less in treatments with AWD with artificial soil. This shows that AWD creates oxic conditions in the rice soil. CO₂ was also quantified, but it was in minute quantities, as rice plants were using CO₂ for photosynthesis. The highest tillering number was 7, and the lowest was 3 in cultivars grown. The rice varieties to be used for breeding are Norin 24, with showed a high number of tillers with less CH₄.

Keywords: greenhouse gases, methane, morphological characterization, alternating wetting and drying

Procedia PDF Downloads 80

Authors: Kurudzirayi Robson Musikavanhu

Abstract:

Nanophase particles exhibit quantum behavior by virtue of their small size, being particles of gamma to x-ray wavelength [atomic range]. Such particles exhibit high frequencies, high energy/photon, high penetration power, high ionization power [atomic behavior] and are stable at low energy levels as opposed to bulk phase matter [macro particles] which exhibit higher wavelength [radio wave end] properties, hence lower frequency, lower energy/photon, lower penetration power, lower ionizing power and are less stable at low temperatures. The ‘unique’ behavioral motion of Nano systems will remain a mystery as long as quantum theory remains a mystery, and for pharmacology, pharmacovigilance profiling of Nano systems becomes virtually impossible. Quantum theory is the 4 – 3 – 5 electromagnetic law of life and life motion systems on planet earth. Electromagnetic [wave-particle] properties of all particulate matter changes as mass [bulkiness] changes from one phase to the next [Nano-phase to micro-phase to milli-phase to meter-phase to kilometer phase etc.] and the subsequent electromagnetic effect of one phase particle on bulk matter [different phase] changes from one phase to another. All matter exhibit electromagnetic properties [wave-particle duality] in behavior and the lower the wavelength [and the lesser the bulkiness] the higher the gamma ray end properties exhibited and the higher the wavelength [and the greater the bulkiness], the more the radio-wave end properties are exhibited. Quantum theory is the 4 [moon] – 3[sun] – [earth] 5 law of the Electromagnetic spectrum [solar system]. 4 + 3 = 7; 4 + 3 + 5 = 12; 4 * 3 * 5 = 60; 42 + 32 = 52; 43 + 33 + 53 = 63. Quantum age is overdue.

Keywords: electromagnetic solar system, nano-material, nano pharmacology, pharmacovigilance, quantum theory

Procedia PDF Downloads 450

Authors: Narsimhulu Sanke, D. N. Reddy

Abstract:

The paper is to discuss about the influence of the temperature in the advanced biomass gasifier for gasification, when tested four different biomass fuels individually in the gasification laboratory of Centre for Energy Technology (CET). The gasifier is developed in CET to test any kind of biomass fuel for gasification without changing the gasifier. The gasifier can be used for batch operations and observed and found that there were no operational problems.

Keywords: biomass fuels, temperature, advanced downdraft gasifier, tar, renewable energy sources

Procedia PDF Downloads 494

Authors: Liqin Zhi, Lin Xu, Wenxia Wei, Yaqi Cai

Abstract:

Recently, replacing some of the methyl groups in polydimethylsiloxanes with other functional groups has been extensively explored to obtain modified polymethylsiloxanes with special properties that enable new industrial applications. Fluorinated polysiloxanes, one type of these modified polysiloxanes, are based on a siloxane backbone with fluorinated groups attached to the side chains of polysiloxanes. As a commercially significant material, poly[methyl(trifluoropropyl)siloxane] (PMTFPS) has sufficient fluorine content to be useful as a fuel-and oil-resistant elastomer, which combines both the chemical and solvent resistance of fluorocarbons and the wide temperature range applicability of organosilicones. PMTFPS products can be used in many applications in which resistance to fuel, oils and hydrocarbon solvents is required, including use as lubricants in bearings, sealants, and elastomers for aerospace and automotive fuel systems. Fluorinated methylsiloxanes, a type of modified methylsiloxane, include tris(trifluoropropyl)trimethylcyclotrisiloxane (D3F) and tetrakis(trifluoropropyl)tetramethylcyclotetrasiloxane (D4F), both of which contain trifluoropropyl groups in the side chains of cyclic methylsiloxanes. D3F, as an important monomer in the manufacture of PMTFPS, is often present as an impurity in PMTFPS. In addition, the synthesis of PMTFPS from D3F could form other fluorinated methylsiloxanes with low molecular weights (such as D4F). The yearly demand and production volumes of D3F increased rapidly all over world. Fluorinated methylsiloxanes might be released into the environment via different pathways during the production and application of PMTFPS. However, there is a lack of data concerning the emission, environmental occurrence and potential environmental impacts of fluorinated methylsiloxanes. Here, we report fluorinated methylsiloxanes (D3F and D4F) in surface water and sediment samples collected near a fluorinated methylsiloxane manufacturing plant in Weihai, China. The concentrations of D3F and D4F in surface water ranged from 3.29 to 291 ng/L and from 7.02 to 168 ng/L, respectively. The concentrations of D3F and D4F in sediment ranged from 11.8 to 5478 ng/g and from 17.2 to 6277 ng/g, respectively. In simulation experiment, the half-lives of D3F and D4F at different pH values (5.2, 6.4, 7.2, 8.3 and 9.2) varied from 80.6 to 154 h and from 267 to 533 h respectively. CF₃(CH₂)₂MeSi(OH)₂ was identified as one of the main hydrolysis products of fluorinated methylsiloxanes. It was also detected in the river samples at concentrations of 72.1-182.9 ng/L. In addition, the slow rearrangement of D3F (spiked concentration = 500 ng/L) to D4F (concentration = 11.0-22.7 ng/L) was also found during 336h hydrolysis experiment.

Keywords: fluorinated methylsiloxanes, environmental matrices, hydrolysis, sediment

Procedia PDF Downloads 115

Authors: N. Dahbi, M. Daoudi

Abstract:

This paper deals with the use of computational method based on Monte Carlo simulation in order to investigate the transport phenomena of the electron in HgCdTe narrow band gap semiconductor. Via this method we can evaluate the time dependence of the transport parameters: velocity, energy and mobility of electrons through matter (HgCdTe).

Keywords: Monte Carlo, transport parameters, HgCdTe, computational mechanics

Procedia PDF Downloads 475

Authors: A. Čelan, M. Ćosić, D. Rušić, N. Kuzmanić

Abstract:

Conducting crystallization in an agitated vessel requires a proper selection of mixing parameters that would result in a production of crystals of specific properties. In dual impeller systems, which are characterized by a more complex hydrodynamics due to the possible fluid flow interactions, revealing a clear link between mixing parameters and crystallization kinetics is still an open issue. The aim of this work is to establish this connection by investigating how fluid flow patterns, generated by two impellers mounted on the same shaft, reflect on metastable zone width of borax decahydrate, one of the most important parameters of the crystallization process. Investigation was carried out in a 15-dm³ bench scale batch cooling crystallizer with an aspect ratio (H/T) equal to 1.3. For this reason, two radial straight blade turbines (4-SBT) were used for agitation. Experiments were conducted at different impeller spacings at the state of complete suspension. During the process of an unseeded batch cooling crystallization, solution temperature and supersaturation were continuously monitored what enabled a determination of the metastable zone width. Hydrodynamic conditions in the vessel achieved at different impeller spacings investigated were analyzed in detail. This was done firstly by measuring the mixing time required to attain the desired level of homogeneity. Secondly, fluid flow patterns generated in a described dual impeller system were both photographed and simulated by VisiMix Turbulent software. Also, a comparison of these two visualization methods was performed. Experimentally obtained results showed that metastable zone width is definitely affected by the hydrodynamics in the crystallizer. This means that this crystallization parameter can be controlled not only by adjusting the saturation temperature or cooling rate, as is usually done, but also by choosing a suitable impeller spacing that will result in a formation of crystals of wanted size distribution.

Keywords: dual impeller crystallizer, fluid flow pattern, metastable zone width, mixing time, radial impeller

Procedia PDF Downloads 196

Authors: Kristina Pflug, Markus Busch

Abstract:

Being able to predict polymer properties and processing behavior based on the applied operating reaction conditions in one of the key challenges in modern polymer reaction engineering. Especially, for cost-intensive processes such as the high-pressure polymerization of low-density polyethylene (LDPE) with high safety-requirements, the need for simulation-based process optimization and product design is high. A multi-scale modelling approach was set-up and validated via a series of high-pressure mini-plant autoclave reactor experiments. The approach starts with the numerical modelling of the complex reaction network of the LDPE polymerization taking into consideration the actual reaction conditions. While this gives average product properties, the complex polymeric microstructure including random short- and long-chain branching is calculated via a hybrid Monte Carlo-approach. Finally, the processing behavior of LDPE -its melt flow behavior- is determined in dependence of the previously determined polymeric microstructure using the branch on branch algorithm for randomly branched polymer systems. All three steps of the multi-scale modelling approach can be independently validated against analytical data. A triple-detector GPC containing an IR, viscosimetry and multi-angle light scattering detector is applied. It serves to determine molecular weight distributions as well as chain-length dependent short- and long-chain branching frequencies. 13C-NMR measurements give average branching frequencies, and rheological measurements in shear and extension serve to characterize the polymeric flow behavior. The accordance of experimental and modelled results was found to be extraordinary, especially taking into consideration that the applied multi-scale modelling approach does not contain parameter fitting of the data. This validates the suggested approach and proves its universality at the same time. In the next step, the modelling approach can be applied to other reactor types, such as tubular reactors or industrial scale. Moreover, sensitivity analysis for systematically varying process conditions is easily feasible. The developed multi-scale modelling approach finally gives the opportunity to predict and design LDPE processing behavior simply based on process conditions such as feed streams and inlet temperatures and pressures.

Keywords: low-density polyethylene, multi-scale modelling, polymer properties, reaction engineering, rheology

Procedia PDF Downloads 125