Search results for: liquid hydrogen tank

Authors: Zafar Iqbal, Sana Irshad Khan

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Organic extract from newly isolated plant growth promoting fungus (PGPF) Penicillium sp EU0013 was subjected to bioassays including anti fungal (disc diffusion) cytotoxicity (brine shrimp lethality), herbicidal (Lemna minor) and nematicidal activities. Metabolite profile of the extract was also assessed using HPLC analysis with the aim to identify bioactive natural products in the extract as new drug candidate(s). The extract showed anti fungal potential against tested fungal pathogens. Growth of the Wilt pathogen Fusarium oxyosproum was inhibited up to 63% when compared to negative reference. Activity against brine shrimps was weak and mortality up to 10% was observed at concentration of 200 µg. mL-1. The extract exhibited no toxicity against Lemna minor frond at 200 µg. mL-1. Nematicidal activity was observed very potent against root knot nematode and LC50 value was calculated as 52.5 ug. mL-1 using probit analysis. Methodically assessment of metabolites profile by HPLC showed the presence of kojic acid (Rt 1.4 min) and aflatoxin B1 (Rt 5.9 min) in the mycellial extract as compared with standards. The major unidentified metabolite was eluted at Rt 8.6 along with other minor peaks. The observed high toxicity against root knot nematode was attributed to the unidentified compounds that make fungal extract worthy of further exploration for isolation and structural characterization studies for development of future commercial nematicidal compound(s).

Keywords: penicillium, nematicidal activity, metabolites, HPLC

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Authors: Venkataraman Sivasankar, Kiyoshi Omine, Hideaki Sano

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The leaching of fluoride from Plaster Board Waste (PBW) is quite feasible in soil and water environments. The Ministry of Environment, Japan recommended the standard limit of 0.8 mgL⁻¹ or less for fluoride. Although the utilization of PBW as a substitute for cement is rather meritorious, its fluoride leaching behavior deteriorates the quality of soil and water and therefore envisaged as a demerit. In view of this fluoride leaching problem, the present research is focused on immobilizing fluoride in PBW. The immobilization experiments were conducted with four chemical systems operated by DAHP (diammonium hydrogen phosphate) and phosphoric acid carbonization of bamboo mass coupled with certain inorganic reactions using reagents such as calcium hydroxide, sodium hydroxide, and aqueous ammonia. The fluoride immobilization was determined after shaking the reactor contents including the plaster board waste for 24 h at 25˚C. In the DAHP system, the immobilization of fluoride was evident from the leaching of fluoride in the range 0.071-0.12 mgL⁻¹, 0.026-0.14 mgL⁻¹ and 0.068-0.12 mgL⁻¹ for the reaction temperatures at 30˚C, 50˚C, and 90˚C, respectively, with final pH of 6.8. The other chemical systems designated as PACCa, PACAm, and PACNa could immobilize fluoride in PBW, and the resulting solution was analyzed with the fluoride less than the Japanese environmental standard of 0.8 mgL⁻¹. In the case of PACAm and PACCa systems, the calcium concentration was found undetectable and witnessed the formation of phosphate compounds. The immobilization of fluoride was found inversely proportional to the increase in the volume of leaching solvent and dose of PBW. Characterization studies of PBW and the solid after fluoride immobilization was done using FTIR (Fourier transform infrared spectroscopy), Raman spectroscopy, FE-SEM ( Field Emission Scanning Electron Microscopy) with EDAX (Energy Dispersive Spectroscopy), XRD (X-ray diffraction), and XPS (X-ray photoelectron spectroscopy). The results revealed the formation of new calcium phosphate compounds such as apatite, monetite, and hydroxylapatite. The participation of such new compounds in fluoride immobilization seems indispensable through the exchange mechanism of hydroxyl and fluoride groups. Acknowledgment: First author thanks to Japanese Society for the Promotion of Science (JSPS) for the award of the fellowship (ID No. 16544).

Keywords: characterization, fluoride, immobilization, plaster board waste

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Authors: Sajjad Hussain, Sabir Khan, Maria Del Pilar Taboada Sotomayor

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This work demonstrates the synthesis of magnetic molecularly imprinted polymers (MMIPs) for determination of a selected pesticide (ametryne) using high performance liquid chromatography (HPLC). Computational simulation can assist the choice of the most suitable monomer for the synthesis of polymers. The (MMIPs) were polymerized at the surface of Fe3O4@SiO2 magnetic nanoparticles (MNPs) using 2-vinylpyradine as functional monomer, ethylene-glycol-dimethacrylate (EGDMA) is a cross-linking agent and 2,2-Azobisisobutyronitrile (AIBN) used as radical initiator. Magnetic non-molecularly imprinted polymer (MNIPs) was also prepared under the same conditions without analyte. The MMIPs were characterized by scanning electron microscopy (SEM), Brunauer, Emmett and Teller (BET) and Fourier transform infrared spectroscopy (FTIR). Pseudo first order and pseudo second order model were applied to study kinetics of adsorption and it was found that adsorption process followed the pseudo first order kinetic model. Adsorption equilibrium data was fitted to Freundlich and Langmuir isotherms and the sorption equilibrium process was well described by Langmuir isotherm mode. The selectivity coefficients (α) of MMIPs for ametryne with respect to atrazine, ciprofloxacin and folic acid were 4.28, 12.32, and 14.53 respectively. The spiked recoveries ranged between 91.33 and 106.80% were obtained. The results showed high affinity and selectivity of MMIPs for pesticide ametryne in the food samples.

Keywords: molecularly imprinted polymer, pesticides, magnetic nanoparticles, adsorption

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Anamarija Mandic, Katarina Penov Gasi, Marija Sakac, Aleksandar Okljesa, Andrea Nikolic

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The present paper deals with chromatographic lipophilicity prediction of newly synthesized steroid derivatives. The prediction was achieved using in silico generated molecular descriptors and quantitative structure-retention relationship (QSRR) methodology with the artificial neural networks (ANN) approach. Chromatographic lipophilicity of the investigated compounds was expressed as retention factor value logk. For QSRR modeling, a feedforward back-propagation ANN with gradient descent learning algorithm was applied. Using the novel sum of ranking differences (SRD) method generated ANN models were ranked. The aim was to distinguish the most consistent QSRR model that can be found, and similarity or dissimilarity between the models that could be noticed. In this study, SRD was performed with average values of retention factor value logk as reference values. An excellent correlation between experimentally observed retention factor value logk and values predicted by the ANN was obtained with a correlation coefficient higher than 0.9890. Statistical results show that the established ANN models can be applied for required purpose. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation in Science and Technology).

Keywords: artificial neural networks, liquid chromatography, molecular descriptors, steroids, sum of ranking differences

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Authors: Houria Rezala, Jose Luis Valverde, Amaya Romero, Alessandra Molinari, Andrea Maldotti

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A pillared montmorillonite containing iron doped titania (Fe/Ti-PILC) has been prepared from a natural clay. This material has been characterized by X-ray diffraction, nitrogen adsorption, temperature programmed desorption of ammonia, inductively coupled plasma atomic emission spectroscopy, atomic absorption, and diffuse reflectance UV-VIS spectroscopy. The layer structure of Fe/Ti-PILC resulted to be ordered with an insertion of pillars, which caused a slight increase in the basal spacing of the clay. Its specific surface area was about three times larger than that of the parent Na-montmorillonite due principally to the creation of a remarkable microporous network. The doped material was a robust photocatalyst able to oxidize liquid alkyl aromatics to the corresponding carbonylic derivatives, using O2 as the oxidizing species, at mild pressure and temperature conditions. Accumulation of valuable carbonylic derivatives was possible since their over-oxidation to carbon dioxide was negligible. Fe/Ti-PILC was able to discriminate between toluene and cyclohexane in favor of the aromatic compound with an efficiency that is about three times higher than that of titanium pillared clays (Ti-PILC). It is likely that the addition of iron favored the formation of new acid sites able to interact with the aromatic substrate. Iron doping caused a significant TiO2 visible light-induced activity (wavelength > 400 nm) with only minor negative effects on its performance under UV-light irradiation (wavelength > 290 nm).

Keywords: alkyl aromatics oxidation, heterogeneous photocatalysis, iron doping, pillared clays

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Authors: Brayan Daniel Riascos Arteaga, Carlos Costa Perez

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Landfill leachate has an important fraction of humic substances, mainly humic acids (HAs), which often represent more than half value of COD, specially in liquids proceeded from composting processes of organic fraction of solid wastes. We propose in this article a new method of pH sensitive flocculation for COD and colour reduction in landfill leachate based on the chemical properties of HAs. Landfill leachate with a high content of humic acids can be efficiently treated by pH sensitive flocculation at pH 2.0, reducing COD value in 86.1% and colour in 84.7%. Mechanism of pH sensitive flocculation is based in protonation first of phenolic groups and later of carboxylic acid groups in the HAs molecules, resulting in a reduction of Zeta potential value. For pH over neutrality, carboxylic acid and phenolic groups are ionized and Zeta potential increases in absolute value, maintaining HAs in suspension as colloids and conducting flocculation to be obstructed. Ionized anionic groups (carboxylates) can interact electrostatically with cations abundant in leachate (site binding) aiding to maintain HAs in suspension. Simulation of this situation and ideal visualization of Zeta potential behavior is described in the paper and aggregation of molecules by H-bonds is proposed as the main step in separation of HAs from leachate and reduction of COD value in this complex liquid. CHNS analysis, FT-IR spectrometry and UV–VIS spectrophotometry show chemical elements content in the range of natural and commercial HAs, clear aromaticity and carboxylic acids and phenolic groups presence in the precipitate from landfill leachate

Keywords: landfill leachate, humic acids, COD, chemical treatment, flocculation

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Authors: Mohamed Youssry, Dominique Guyomard, Bernard Lestriez

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In order to enhance the energy and power densities of electrodes for energy storage systems, the formulation and processing of electrode slurries proved to be a critical issue in determining the electrode performance. In this study, we introduce novel approach to formulate carbon black slurries based on microemulsion and lyotropic liquid crystalline phases (namely, lamellar phase) composed of non-ionic surfactant (Triton X100), decanol and water. Simultaneous measurements of electrical properties of slurries under shear flow (rheology) have been conducted to elucidate the microstructure evolution with the surfactant concentration and decanol/water ratio at rest, as well as, the structural transition under steady-shear which has been confirmed by rheo-microscopy. Interestingly, the carbon black slurries at low decanol/water ratio are weak-gel (flowable) with higher electrical conductivity than those at higher ratio which behave strong-gel viscoelastic response. In addition, the slurries show recoverable electrical behaviour under shear flow in tandem with the viscosity trend. It is likely that oil-in-water microemulsion enhances slurries’ stability without affecting on the percolating network of carbon black. On the other hand, the oil-in-water analogous and bilayer structure of lamellar phase cause the slurries less conductive as a consequence of losing the network percolation. These findings are encouraging to formulate microemulsion-based electrodes for energy storage system (lithium-ion batteries).

Keywords: electrode slurries, microemulsion, microstructure transition, rheo-electrical properties

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Authors: Che-Wei Lu, Fei-Yi Hung

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This study investigates silicon-modified Fe-Cr-C alloy steel, a soft electromagnetic material characterized by low coercive force and high magnetic permeability. This material maintains stable magnetic properties even under high-temperature or high-frequency environments, making it widely applicable in various electromagnetic components. Increasing the silicon content in the alloy enhances the base fluidity, thereby improving magnetic properties such as reducing hysteresis loss and increasing operational efficiency, which contributes to superior soft magnetic performance. Considering that electromagnetic materials may exhibit delay phenomena during operation, which reduces their efficiency, this study employs magnetic annealing processes with different atmospheres (air and hydrogen) to evaluate changes in the microstructure, mechanical properties, and magnetic characteristics of silicon-modified Fe-Cr-C alloy steel. The experimental results reveal that annealing treatment significantly affects the material’s microstructure, resulting in an equiaxed grain structure. XRD analysis of the matrix phase and material texture indicates an increase in the intensity of the α(110) crystal plane, which is associated with superior soft magnetic properties after annealing. This suggests that annealing promotes favorable crystal alignment, further enhancing magnetic performance. Additionally, tensile test results show that the material's mechanical properties, including tensile strength and ductility, are improved after annealing. Further analysis of magnetic properties demonstrates that magnetic annealing effectively mitigates delay phenomena, resulting in more stable and efficient electromagnetic responses. This is crucial for motors, transformers, and other electromagnetic device applications. In summary, this study highlights the importance of silicon- modified and annealing process control in improving the microstructure and properties of Fe-Cr-C alloy steel, offering a new research direction for advanced applications of electromagnetic materials. Furthermore, mitigating delay phenomena and enhancing operational efficiency underlines the significant advancements in the material's magnetic properties.

Keywords: Fe-Cr-C alloy steel, magnetic annealed process, mechanical property, hysteresis curve

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Authors: Inci Develioglu, Hasan Firat Pulat

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Sustainable development is one of the most important topics in today's world, and it is also an important research topic for geoenvironmental engineering. Dredging process is performed to expand the river and port channel, flood control and accessing harbors. Every year large amount of sediment are dredged for these purposes. Dredged marine soils can be reused as filling materials, road and foundation embankments, construction materials and wildlife habitat developments. In this study, geotechnical engineering properties and compressibility behavior of dredged soil obtained from the Izmir Bay were investigated. The samples with four different organic matter contents were obtained and particle size distributions, consistency limits, pH and specific gravity tests were performed. The consolidation tests were conducted to examine organic matter content (OMC) effects on compressibility behavior of dredged soil. This study has shown that the OMC has an important effect on the engineering properties of dredged soils. The liquid and plastic limits increased with increasing OMC. The lowest specific gravity belonged to sample which has the maximum OMC. The specific gravity values ranged between 2.76 and 2.52. The maximum void ratio difference belongs to sample with the highest OMC (De_11% = 0.38)_. As the organic matter content of the samples increases, the change in the void ratio has also increased. The compression index increases with increasing OMC.

Keywords: compressibility, consolidation, geotechnical properties, organic matter content, dredged soil

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Authors: M. Agostini, A. Sonato, G. Greco, M. Travagliati, G. Ruffato, E. Gazzola, D. Liuni, F. Romanato, M. Cecchini

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Since their first demonstration in the early 1980s, surface plasmon resonance (SPR) sensors have been widely recognized as useful tools for detecting chemical and biological species, and the interest of the scientific community toward this technology has known a rapid growth in the past two decades owing to their high sensitivity, label-free operation and possibility of real-time detection. Recent works have suggested that a turning point in SPR sensor research would be the combination of SPR strategies with other technologies in order to reduce human handling of samples, improve integration and plasmonic sensitivity. In this light, microfluidics has been attracting growing interest. By properly designing microfluidic biochips it is possible to miniaturize the analyte-sensitive areas with an overall reduction of the chip dimension, reduce the liquid reagents and sample volume, improve automation, and increase the number of experiments in a single biochip by multiplexing approaches. However, as the fluidic channel dimensions approach the micron scale, laminar flows become dominant owing to the low Reynolds numbers that typically characterize microfluidics. In these environments mixing times are usually dominated by diffusion, which can be prohibitively long and lead to long-lasting biochemistry experiments. An elegant method to overcome these issues is to actively perturb the liquid laminar flow by exploiting surface acoustic waves (SAWs). With this work, we demonstrate a new approach for SPR biosensing based on the combination of microfluidics, SAW-induced mixing and the real-time phase-interrogation grating-coupling SPR technology. On a single lithium niobate (LN) substrate the nanostructured SPR sensing areas, interdigital transducer (IDT) for SAW generation and polydimethylsiloxane (PDMS) microfluidic chambers were fabricated. SAWs, impinging on the microfluidic chamber, generate acoustic streaming inside the fluid, leading to chaotic advection and thus improved fluid mixing, whilst analytes binding detection is made via SPR method based on SPP excitation via gold metallic grating upon azimuthal orientation and phase interrogation. Our device has been fully characterized in order to separate for the very first time the unwanted SAW heating effect with respect to the fluid stirring inside the microchamber that affect the molecules binding dynamics. Avidin/biotin assay and thiol-polyethylene glycol (bPEG-SH) were exploited as model biological interaction and non-fouling layer respectively. Biosensing kinetics time reduction with SAW-enhanced mixing resulted in a ≈ 82% improvement for bPEG-SH adsorption onto gold and ≈ 24% for avidin/biotin binding—≈ 50% and 18% respectively compared to the heating only condition. These results demonstrate that our biochip can significantly reduce the duration of bioreactions that usually require long times (e.g., PEG-based sensing layer, low concentration analyte detection). The sensing architecture here proposed represents a new promising technology satisfying the major biosensing requirements: scalability and high throughput capabilities. The detection system size and biochip dimension could be further reduced and integrated; in addition, the possibility of reducing biological experiment duration via SAW-driven active mixing and developing multiplexing platforms for parallel real-time sensing could be easily combined. In general, the technology reported in this study can be straightforwardly adapted to a great number of biological system and sensing geometry.

Keywords: biosensor, microfluidics, surface acoustic wave, surface plasmon resonance

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Authors: Phillip Minnaar, Neil Jolly, Louisa Beukes, Santiago Benito-Saez

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Dovyalis caffra is a tree found on the African continent. Limited information exists on the effect of acetous fermentation on the phytochemicals of Kei-apple fruit. The phytochemical content of vinegars is derived from compounds present in the fruit the vinegar is made of. Kei-apple fruit juice was co-inoculated with Schizosaccharomyces pombe and Saccharomyces cerevisiae to induce alcoholic fermentation (AF). Acetous fermentation followed AF, using an acetic acid bacteria consortium as an inoculant. Juice had the lowest pH and highest total acidity (TA). The wine had the highest pH and vinegars lowest TA. Total soluble solids and L-malic acid decreased during AF and acetous fermentation. Volatile acidity concentration was not different among vinegars. Gallic, syringic, caffeic, p-coumaric, and chlorogenic acids increased during acetous fermentation, whereas ferulic, sinapic, and protocatechuic acids decreased. Chlorogenic acid was the most abundant phenolic acid in both wines and vinegars. It is evident from this investigation that Kei-apple vinegar is a source of plant-derived phenolics, which evolved through fermentation. However, the AAB selection showed minimal performance with respect to VA production. Acetic acid bacteria selection for acetous fermentation should be reconsidered, and the reasons for the decrease of certain phenolic acids during acetous fermentation needs to be investigated.

Keywords: acetic acid bacteria, acetous fermentation, liquid chromatography, phenolic acids

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Authors: Tinomuvonga Manenji Zhou, Eubert Mahofa, Tatenda Crispen Madzokere

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The nanostructured formulation can increase fertilizer efficacy and uptake ratio of the soil nutrients in agriculture production and save fertilizer resources. Controlled release modes have properties of both release rate and release pattern of nutrients, for fertilizers that are soluble in water might be correctly controlled. Nanoparticles can reduce the rate at which fertilizer nutrients are in the soil by leaching. A slow release NPK-hydroxyapatite nano hybrid fertilizer was synthesized using exfoliated bentonite as filler material. A simple, scalable method was used to synthesize the nitrogen-phosphorus hydroxyapatite nano fertilizer, where calcium hydroxide, phosphoric acid, and urea were used as precursor material, followed by the incorporation of potassium through a liquid grinding method. The product obtained was an NPK-hydroxyapatite nano hybrid fertilizer. A quantitative analysis was done to determine the percentage of nitrogen, phosphorus, and potassium in the hybrid fertilizer. AAS was used to determine the percentage of potassium in the fertilizer. An accelerated water test was conducted to compare the nutrient release behavior of nutrients between the synthesized NPK-hydroxyapatite nano hybrid fertilizer and commercial NPK fertilizer. The rate of release of Nitrogen, phosphorus, and potassium was significantly lower in the synthesized NPK hydroxyapatite nano hybrid fertilizer than in the convectional NPK fertilizer. The synthesized fertilizer was characterized using XRD. NPK hydroxyapatite nano hybrid fertilizer encapsulated in exfoliated bentonite thus prepared can be used as an environmentally friendly fertilizer formulation which could be extended to solve one of the major problems faced in the global fertilization of low nitrogen, phosphorus, and potassium use efficiency in agriculture.

Keywords: NPK hydroxyapatite nano hybrid fertilizer, bentonite, encapsulation, low release

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Authors: Fatemeh Faramarzi, Hosein Mahjoob

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Building dams on rivers for utilization of water resources causes problems in hydrodynamic equilibrium and results in leaving all or part of the sediments carried by water in dam reservoir. This phenomenon has also significant impacts on water and sediment flow regime and in the long term can cause morphological changes in the environment surrounding the river, reducing the useful life of the reservoir which threatens sustainable development through inefficient management of water resources. In the past, empirical methods were used to predict the sedimentation amount in dam reservoirs and to estimate its efficient lifetime. But recently the mathematical and computational models are widely used in sedimentation studies in dam reservoirs as a suitable tool. These models usually solve the equations using finite element method. This study compares the results from tow software packages, GSTARS4 & HEC-6, in the prediction of the sedimentation amount in Dez dam, southern Iran. The model provides a one-dimensional, steady-state simulation of sediment deposition and erosion by solving the equations of momentum, flow and sediment continuity and sediment transport. GSTARS4 (Generalized Sediment Transport Model for Alluvial River Simulation) which is based on a one-dimensional mathematical model that simulates bed changes in both longitudinal and transverse directions by using flow tubes in a quasi-two-dimensional scheme to calibrate a period of 47 years and forecast the next 47 years of sedimentation in Dez Dam, Southern Iran. This dam is among the highest dams all over the world (with its 203 m height), and irrigates more than 125000 square hectares of downstream lands and plays a major role in flood control in the region. The input data including geometry, hydraulic and sedimentary data, starts from 1955 to 2003 on a daily basis. To predict future river discharge, in this research, the time series data were assumed to be repeated after 47 years. Finally, the obtained result was very satisfactory in the delta region so that the output from GSTARS4 was almost identical to the hydrographic profile in 2003. In the Dez dam due to the long (65 km) and a large tank, the vertical currents are dominant causing the calculations by the above-mentioned method to be inaccurate. To solve this problem, we used the empirical reduction method to calculate the sedimentation in the downstream area which led to very good answers. Thus, we demonstrated that by combining these two methods a very suitable model for sedimentation in Dez dam for the study period can be obtained. The present study demonstrated successfully that the outputs of both methods are the same.

Keywords: Dez Dam, prediction, sedimentation, water resources, computational models, finite element method, GSTARS4, HEC-6

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Authors: Lourdita Llanto

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This study described and assessed the implementation of artificial insemination (AI) for cattle and carabaos in the Bicol Region, Philippines: Albay, Sorsogon and Camarines Sur. Three hundred respondents were interviewed. Results were analyzed using frequency counts, means, percentages and chi-square test. Semen samples from different stations were analyzed for motility, viability and morphology. T-test was used in semen quality evaluation. Provincial AI coordinators (PAIC) were male, averaging 59 years old, married, had college education, served in government service for 34 years, but as PAIC for 5.7 years. All had other designations. Mean AI operation was 11.33 years with annual support from the local government unit of Php76,666.67. AI technicians were males, married, with college education, and trained on AI. Problems were on mobility; inadequate knowledge of farmers in animal raising and AI; and lack of liquid nitrogen and frozen semen supply. There was 2.95 municipalities and breedable cattle/carabaos of 3,091.25 per AI technician. Mean number of artificially inseminated animals per AI technician for 2011 was 28.57 heads for carabaos and 8.64 heads for cattle. There was very low participation rate among farmers. Carabaos were 6.52 years with parity 1.53. Cattle were 5.61 years, with parity of 1.51. Semen quality significantly (p ≤ 0.05) deteriorated in normal and live sperm with storage and handling at the provincial and field stations. Breed, AI technicians practices and AI operation significantly affected conception rate. Mean conception rate was 57.62%.

Keywords: artificial insemination, carabao, parity, mother tanks, frozen semen

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Authors: Nishaben Desai Dholakiya, Anirban Roy, Ranjan Dey

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Understanding ocean thermodynamics has become increasingly critical as Earth's oceans serve as the primary planetary heat regulator, absorbing approximately 93% of excess heat energy from anthropogenic greenhouse gas emissions. This investigation presents a comprehensive analysis of Arabian Sea surface seawater thermodynamics, focusing specifically on heat capacity (Cp) and thermal expansion coefficient (α) - parameters fundamental to global heat distribution patterns. Through high-precision experimental measurements of ultrasonic velocity and density across varying temperature (293.15-318.15K) and salinity (0.5-35 ppt) conditions, it characterize critical thermophysical parameters including specific heat capacity, thermal expansion, and isobaric and isothermal compressibility coefficients in natural seawater systems. The study employs advanced machine learning frameworks - Random Forest, Gradient Booster, Stacked Ensemble Machine Learning (SEML), and AdaBoost - with SEML achieving exceptional accuracy (R² > 0.99) in heat capacity predictions. the findings reveal significant temperature-dependent molecular restructuring: enhanced thermal energy disrupts hydrogen-bonded networks and ion-water interactions, manifesting as decreased heat capacity with increasing temperature (negative ∂Cp/∂T). This mechanism creates a positive feedback loop where reduced heat absorption capacity potentially accelerates oceanic warming cycles. These quantitative insights into seawater thermodynamics provide crucial parametric inputs for climate models and evidence-based environmental policy formulation, particularly addressing the critical knowledge gap in thermal expansion behavior of seawater under varying temperature-salinity conditions.

Keywords: climate change, arabian sea, thermodynamics, machine learning

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Authors: Vladimir Viktorov, M. Readul Mahmud, Carmen Visconte

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Numerical simulation were carried out to study the mixing of miscible liquid at different inlets volume ratio (1 to 3) within two existing mixers namely Chain, Tear-drop and one new “C-H” mixer. The new passive C-H micromixer is developed based on split and recombine principles, combining the operation concepts of known Chain mixer and H mixer. The mixing performances of the three micromixers were predicted by a preliminary numerical analysis of the flow patterns inside the channel in terms of the segregation or distribution of path lines. Afterward, the efficiency and the pressure drop were investigated numerically, taking into account species transport. All numerical calculations were computed at a wide range of Reynolds number from 1 to 100. Among the presented three micromixers, tear-drop provides fairly good efficiency except in the middle range of Re numbers but has high-pressure drop. In addition, inlets flow ratio has a significant influence on efficiency, especially at the Re number range of 10 to 50, Moreover maximum increase of efficiency is almost 10% when inlets flow ratio is increased by 1. Chain mixer presents relatively low mixing efficiency at low and middle range of Re numbers (5≤Re≤50) but has reasonable pressure drop. Furthermore, Chain mixer shows almost no dependence on inlets flow ratio. Whereas, C-H mixer poses excellent mixing efficiency (more than 93%) for all range of Re numbers and causes the lowest pressure drop, On top of that efficiency has slight dependency on inlets flow ratio. In addition, C-H mixer shows respectively about three and two times lower pressure drop than Tear-drop and Chain mixers.

Keywords: CFD, micromixing, passive micromixer, SAR

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Authors: Rabitah Zakaria, Chan M. Luan, Nor Hakimah Ramly

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The extraction of vegetable oil using aqueous extraction process assisted by ionic extended surfactant has been investigated as an alternative to hexane extraction. However, the ionic extended surfactant has not been commercialised and its safety with respect to food processing is uncertain. Hence, food-grade non-ionic surfactants (Tween 20, Span 20, and Span 80) were proposed for the extraction of residual oil from palm-pressed mesocarp fibre. Palm-pressed mesocarp fibre contains a significant amount of residual oil ( 5-10 wt %) and its recovery is beneficial as the oil contains much higher content of vitamin E, carotenoids, and sterols compared to crude palm oil. In this study, the formulation of food-grade surfactants using a combination of high hydrophilic-lipophilic balance (HLB) surfactants and low HLB surfactants to produce micro-emulsion with very low interfacial tension (IFT) was investigated. The suitable surfactant formulation was used in the oil extraction process and the efficiency of the extraction was correlated with the IFT, droplet size and viscosity. It was found that a ternary surfactant mixture with a HLB value of 15 (82% Tween 20, 12% Span 20 and 6% Span 80) was able to produce micro-emulsion with very low IFT compared to other HLB combinations. Results suggested that the IFT and droplet size highly affect the oil recovery efficiency. Finally, optimization of the operating parameters shows that the highest extraction efficiency of 78% was achieved at 1:31 solid to liquid ratio, 2 wt % surfactant solution, temperature of 50˚C, and 50 minutes contact time.

Keywords: food-grade surfactants, aqueous extraction of residual oil, palm-pressed mesocarp fibre, interfacial tension

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Authors: Akhila Konala, Jagadeeswara Reddy Vennapusa, Sujay Chattopadhyay

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The energy consumption of humankind is growing day by day due to an increase in the population, industrialization and their needs for living. Fossil fuels are the major source of energy to satisfy energy needs, which are non-renewable energy resources. So, there is a need to develop green resources for energy production and storage. Phase change materials (PCMs) derived from plants (green resources) are well known for their capacity to store the thermal energy as latent heat during their phase change from solid to liquid. This property of PCM could be used for storage of thermal energy. In this study, a composite with fatty acid (caprylic acid; M.P 15°C, Enthalpy 179kJ/kg) as a phase change material and expanded perlite as support porous matrix was prepared through direct impregnation method for thermal energy storage applications. The prepared composite was characterized using Differential scanning calorimetry (DSC), Field Emission Scanning Electron Microscope (FESEM), Thermal Gravimetric Analysis (TGA), and Fourier Transform Infrared (FTIR) spectrometer. The melting point of the prepared composite was 15.65°C, and the melting enthalpy was 82kJ/kg. The surface nature of the perlite was observed through FESEM. It was observed that there are micro size pores in the perlite surface, which were responsible for the absorption of PCM into perlite. In TGA thermogram, the PCM loss from composite was started at ~90°C. FTIR curves proved there was no chemical interaction between the perlite and caprylic acid. So, the PCM composite prepared in this work could be effective to use in temperature maintenance of buildings.

Keywords: caprylic acid, composite, phase change materials, PCM, perlite, thermal energy

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Authors: S. Rostampour Yasouri, M. Ghane, M. Doudi

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Leptospirosis is one of the most significant infectious and zoonotic diseases along with global spreading. This disease is causative agent of economoic losses and human fatalities in various countries, including Northern provinces of Iran. The aim of this research is to identify and compare the rapid diagnostic techniques of pathogenic leptospiras, considering the multifacetedness of the disease from a clinical manifestation and premature death of patients. In the spring and summer of 2020-2022, 25 fecal samples were collected from suspected leptospirosis patients and 25 Fecal samples from mice residing in the rice fields and factories in Tonekabon city. Samples were prepared by centrifugation and passing through membrane filters. Culture technique was used in liquid and solid EMJH media during one month of incubation at 30°C. Then, the media were examined microscopically. DNA extraction was conducted by extraction Kit. Diagnosis of leptospiras was enforced by PCR and Real time PCR (SYBR Green) techniques using lipL32 specific primer. Out of the patients, 11 samples (44%) and 8 samples (32%) were determined to be pathogenic Leptospira by Real time PCR and PCR technique, respectively. Out of the mice, 9 Samples (36%) and 3 samples (12%) were determined to be pathogenic Leptospira by the mentioned techniques, respectively. Although the culture technique is considered to be the gold standard technique, but due to the slow growth of pathogenic Leptospira and lack of colony formation of some species, it is not a fast technique. Real time PCR allowed rapid diagnosis with much higher accuracy compared to PCR because PCR could not completely identify samples with lower microbial load.

Keywords: culture, pathogenic leptospiras, PCR, real time PCR

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Pradipta Risang Ratna Sambawa, Driya Herseta, Mahendra Fajri Nugraha

Abstract:

In 2020, PT Petrokimia Gresik implemented a program to increase the ROP (Run Of Pile) production rate at the Phosphate Fertilizer 1 plant, causing an increase in scrubbing water consumption in the 100/200 area unit. This increase in water consumption causes a higher discharge of wastewater, which can further cause local flooding, especially during the rainy season. The 100/200 area of the Phosphate Fertilizer 1 plant is close to the warehouse and is often a passing area for trucks transporting raw materials. This causes the pH in the wastewater to become acidic (the worst point is up to pH 1). The problem of flooding and exposure to acidic wastewater in the 100/200 area of Phosphate Fertilizer Plant 1 was then resolved by PT Petrokimia Gresik through wastewater optimization steps called the 3R program (Reduce, Reuse, and Recycle). The 3R (Reduce, reuse, and recycle) program consists of an air consumption reduction program by considering the liquid/gas ratio in scrubbing unit of 100/200 Phosphate Fertilizer 1 plant, creating a wastewater interconnection line so that wastewater from unit 100/200 can be used as scrubbing water in the Phonska 1, Phonska 2, Phonska 3 and unit 300 Phosphate Fertilizer 1 plant and increasing scrubbing effectiveness through scrubbing effectiveness simulations. Through a series of wastewater optimization programs, PT Petrokimia Gresik has succeeded in reducing NaOH consumption for neutralization up to 2,880 kg/day or equivalent in saving up to 314,359.76 dollars/year and reducing process water consumption up to 600 m3/day or equivalent in saving up to 63,739.62 dollars/year.

Keywords: fertilizer, phosphate fertilizer, wastewater, wastewater treatment, water management

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Authors: Wenfeng Xie

Abstract:

Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

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Authors: Zahid Rehman, TorOve Leiknes

Abstract:

Quorum sensing (QS) is the process by which bacteria communicate with each other through small signaling molecules, such as N-acylhomoserine lactones (AHLs). Also, certain bacteria have the ability to degrade AHL molecules by a process referred to as quorum quenching (QQ); therefore, QQ can be used to control bacterial infections and biofilm formation. In this study, we aimed to identify new species of bacteria with QQ activities. To achieve this, sediments from Red Sea were collected either in the close vicinity of Sea grass or from area with no vegetation. From these samples, we isolated 72 bacterial strains and tested their ability to degrade/inactivate AHL molecules. Chromobacterium violaceum based bioassay was used in initial screening of isolates for QQ activity. The QQ activity of the positive isolates was further confirmed and quantified by employing liquid chromatography and mass spectrometry. These analyses showed that isolated bacterial strain could degrade AHL molecules with different acyl chain length and modifications. Sequencing of 16S-rRNA genes of positive isolates revealed that they belong to three different genera. Specifically, two isolates belong to genus Erythrobacter, four to Labrenzia and one isolate belongs to Bacterioplanes. Time course experiment showed that isolate belonging to genus Erythrobacter could degrade AHLs faster than other isolates. Furthermore, these isolates were tested for their ability to inhibit formation of biofilm and degradation of 3OXO-C12 AHLs produced by P. aeruginosa PAO1. Our results showed that isolate VG12 is better at controlling biofilm formation. This aligns with the ability of VG12 to cause at least 10-fold reduction in the amount of different AHLs tested.

Keywords: quorum sensing, biofilm, quorum quenching, anti-biofouling

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Authors: Gaurav Prabhudesai, Gaetan Brill

Abstract:

The sun's energy source comes from a hydrogen-to-helium thermonuclear reaction, generating a temperature of about 5760 K on its outer layer. On account of this high temperature, energy is radiated by the sun, a part of which reaches the earth. This sunlight, even after losing part of its energy en-route to scattering and absorption, provides a time and space averaged solar flux of 174.7 W/m^2 striking the earth’s surface. According to one study, the solar energy striking earth’s surface in one and a half hour is more than the energy consumption that was recorded in the year 2001 from all sources combined. Thus, technology for extraction of solar energy holds much promise for solving energy crisis. Of the many technologies developed in this regard, Concentrating Solar Power (CSP) plants with central solar tower and receiver system are very impressive because of their capability to provide a renewable energy that can be stored in the form of heat. One design of central receiver towers is an open cavity where sunlight is concentrated into by using mirrors (also called heliostats). This concentrated solar flux produces high temperature inside the cavity which can be utilized in an energy conversion process. The amount of energy captured is reduced by losses occurring at the cavity through all three modes viz., radiation to the atmosphere, conduction to the adjoining structure and convection. This study investigates the natural convection losses to the environment from the receiver. Computational fluid dynamics were used to simulate the fluid flow and heat transfer of the receiver; since no analytical solution can be obtained and no empirical correlations exist for the given geometry. The results provide guide lines for predicting natural convection losses for hexagonal and circular shaped open cavities. Additionally, correlations are given for various inclination angles and aspect ratios. These results provide methods to minimize natural convection through careful design of receiver geometry and modification of the inclination angle, and aspect ratio of the cavity.

Keywords: concentrated solar power (CSP), central receivers, natural convection, CFD, open cavities

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Authors: M. Mathuthu, N. N. Gaxela, R. Y. Olobatoke

Abstract:

A study was carried out to assess the heavy metal and radionuclide concentrations of water from the waste water treatment plant in Mafikeng Local Municipality to evaluate treatment efficiency. Ten water samples were collected from various stages of water treatment which included sewage delivered to the plant, the two treatment stages and the effluent and also the community. The samples were analyzed for heavy metal content using Inductive Coupled Plasma Mass Spectrometer. Gross α/β activity concentration in water samples was evaluated by Liquid Scintillation Counting whereas the concentration of individual radionuclides was measured by gamma spectroscopy. The results showed marked reduction in the levels of heavy metal concentration from 3 µg/L (As)–670 µg/L (Na) in sewage into the plant to 2 µg/L (As)–170 µg/L (Fe) in the effluent. Beta activity was not detected in water samples except in the in-coming sewage, the concentration of which was within reference limits. However, the gross α activity in all the water samples (7.7-8.02 Bq/L) exceeded the 0.1 Bq/L limit set by World Health Organization (WHO). Gamma spectroscopy analysis revealed very high concentrations of 235U and 226Ra in water samples, with the lowest concentrations (9.35 and 5.44 Bq/L respectively) in the in-coming sewage and highest concentrations (73.8 and 47 Bq/L respectively) in the community water suggesting contamination along water processing line. All the values were considerably higher than the limits of South Africa Target Water Quality Range and WHO. However, the estimated total doses of the two radionuclides for the analyzed water samples (10.62 - 45.40 µSv yr-1) were all well below the reference level of the committed effective dose of 100 µSv yr-1 recommended by WHO.

Keywords: gross α/β activity, heavy metals, radionuclides, 235U, 226Ra, water sample

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Authors: Lucija Pustahija, Christine Bandl, Wolfgang Kern, Christian Mitterer

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Concerning today´s ecological demands, producing reliable materials from sustainable resources is a continuously developing topic. Such an example is the production of carbon materials via pyrolysis of natural gases or biomass. The amazing properties of pyrolytic carbon are utilized in various fields, where in particular the application in building industry is a promising way towards the utilization of pyrolytic carbon and composites based on pyrolytic carbon. For many applications, surface modification of carbon is an important step in tailoring its properties. Therefore, in this paper, an investigation of different oxidation methods was performed to prepare the carbon surface before functionalizing it with organosilanes, which act as coupling agents for epoxy and polyurethane resins. Made in such a way, a building material based on carbon composites could be used as a lightweight, durable material that can be applied where water or air filtration / purification is needed. In this work, both wet and dry oxidation were investigated. Wet oxidation was first performed in solutions of nitric acid (at 120 °C and 150 °C) followed by oxidation in hydrogen peroxide (80 °C) for 3 and 6 h. Moreover, a hydrothermal method (under oxygen gas) in autoclaves was investigated. Dry oxidation was performed under plasma and corona discharges, using different power values to elaborate optimum conditions. Selected samples were then (in preliminary experiments) subjected to a silanization of the surface with amino and glycidoxy organosilanes. The functionalized surfaces were examined by X-ray photon spectroscopy and Fourier transform infrared spectroscopy spectroscopy, and by scanning electron microscopy. The results of wet and dry oxidation methods indicated that the creation of functionalities was influenced by temperature, the concentration of the reagents (and gases) and the duration of the treatment. Sequential oxidation in aq. HNO₃ and H₂O₂ results in a higher content of oxygen functionalities at lower concentrations of oxidizing agents, when compared to oxidizing the carbon with concentrated nitric acid. Plasma oxidation results in non-permanent functionalization on the carbon surface, by which it´s necessary to find adequate parameters of oxidation treatments that could enable longer stability of functionalities. Results of the functionalization of the carbon surfaces with organosilanes will be presented as well.

Keywords: building materials, dry oxidation, organosilanes, pyrolytic carbon, resins, surface functionalization, wet oxidation

Procedia PDF Downloads 105

Authors: Munir Ashraf, Shagufta Riaz

Abstract:

Personal protective equipment (PPE) and bioactive textiles are highly important for the health care of front line hospital workers, patients, and the general population to be safe from highly infectious diseases. This was even more critical in the wake of COVID-19 outbreak. Most of the medical textiles are inactive against various viruses and bacteria, hence there is a need to wash them frequently to avoid the spread of microorganisms. According to survey conducted by the world health organization, more than 500 million people get infected from hospitals, and more than 13 million died due to these hospitals’ acquired deadly diseases. The market available PPE are though effective against the penetration of pathogens and to kill bacteria but, they are not breathable and active against different viruses. Therefore, there was a great need to develop textiles that are not only effective against bacteria, fungi, and viruses but also are comfortable to the medical personnel and patients. In the present study, waterproof breathable, and biologically active textiles were developed using antiviral and antibacterial nanomaterials. These nanomaterials like TiO₂, ZnO, Cu, and Ag were immobilized at the surface of cotton fabric by using different silane coupling agents and electroless deposition that they retained their functionality even after 30 industrial laundering cycles. Afterwards, the treated fabrics were coated with a waterproof breathable film to prevent the permeation of liquid droplets, any particle or microorganisms greater than 80 nm. The developed cotton fabric was highly active against bacteria and viruses. The good durability of nanomaterials at the cotton surface after several industrial washing cycles makes this fabric an ideal candidate for bioactive textiles used in the medical field.

Keywords: antibacterial, antiviral, cotton, durable

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Authors: Sabir Khan, Sajjad Hussain, Ademar Wong, Maria Del Pilar Taboada Sotomayor

Abstract:

The present work aims to develop magnetic molecularly imprinted polymers (MMIPs) for determination of a selected pesticide (ametryne) using high-performance liquid chromatography (HPLC). Computational simulation can assist the choice of the most suitable monomer for the synthesis of polymers. The (MMIPs) were polymerized at the surface of Fe3O4@SiO2 magnetic nanoparticles (MNPs) using 2-vinylpyradine as functional monomer, ethylene-glycol-dimethacrylate (EGDMA) is a cross-linking agent and 2,2-Azobisisobutyronitrile (AIBN) used as radical initiator. Magnetic non-molecularly imprinted polymer (MNIPs) was also prepared under the same conditions without analyte. The MMIPs were characterized by scanning electron microscopy (SEM), Brunauer, Emmett and Teller (BET) and Fourier transform infrared spectroscopy (FTIR). Pseudo first-order and pseudo second order model were applied to study kinetics of adsorption and it was found that adsorption process followed the pseudo-first-order kinetic model. Adsorption equilibrium data was fitted to Freundlich and Langmuir isotherms and the sorption equilibrium process was well described by Langmuir isotherm mode. The selectivity coefficients (α) of MMIPs for ametryne with respect to atrazine, ciprofloxacin and folic acid were 4.28, 12.32 and 14.53 respectively. The spiked recoveries ranged between 91.33 and 106.80% were obtained. The results showed high affinity and selectivity of MMIPs for pesticide ametryne in the food samples.

Keywords: molecularly imprinted polymer, pesticides, magnetic nanoparticles, adsorption

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Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

Abstract:

Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

Procedia PDF Downloads 351

Authors: Giulia Magi Meconi, Nicholas Ballard, José M. Asua, Ronen Zangi

Abstract:

Experimental and computational studies are combined to elucidate the adsorption proprieties of ionic and nonionic surfactants on hydrophobic polymer surface such us poly(styrene). To present these two types of surfactants, sodium dodecyl sulfate and poly(ethylene glycol)-block-poly(ethylene), commonly utilized in emulsion polymerization, are chosen. By applying quartz crystal microbalance with dissipation monitoring it is found that, at low surfactant concentrations, it is easier to desorb (as measured by rate) ionic surfactants than nonionic surfactants. From molecular dynamics simulations, the effective, attractive force of these nonionic surfactants to the surface increases with the decrease of their concentration, whereas, the ionic surfactant exhibits mildly the opposite trend. The contrasting behavior of ionic and nonionic surfactants critically relies on two observations obtained from the simulations. The first is that there is a large degree of interweavement between head and tails groups in the adsorbed layer formed by the nonionic surfactant (PEO/PE systems). The second is that water molecules penetrate this layer. In the disordered layer, these nonionic surfactants generate at the surface, only oxygens of the head groups present at the interface with the water phase or oxygens next to the penetrating waters can form hydrogen bonds. Oxygens inside this layer lose this favorable energy, with a magnitude that increases with the surfactants density at the interface. This reduced stability of the surfactants diminishes their driving force for adsorption. All that is shown to be in accordance with experimental results on the dynamics of surfactants desorption. Ionic surfactants assemble into an ordered structure and the attraction to the surface was even slightly augmented at higher surfactant concentration, in agreement with the experimentally determined adsorption isotherm. The reason these two types of surfactants behave differently is because the ionic surfactant has a small head group that is strongly hydrophilic, whereas the head groups of the nonionic surfactants are large and only weakly attracted to water.

Keywords: emulsion polymerization process, molecular dynamics simulations, polymer surface, surfactants adsorption

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