Propriedades críticas de sistemas fora do equilíbrio via simulação Monte Carlo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Obtenção de sistemas microemulsionados e estudo de simulação por dinâmica molecular de sistemas micelares objetivando a veiculação de produtos naturais bioativos

Among the new drugs launched into the market since 1980, up to 30% of them belong to the class of natural products or they have semisynthetic origin. Between 40-70% of the new chemical entities (or lead compounds) possess poor water solubility, which may impair their commercial use. An alternative for administration of poorly water-soluble drugs is their vehiculation into drug delivery systems like micelles, microemulsions, nanoparticles, liposomes, and cyclodextrin systems. In this work, microemulsion-based drug delivery systems were obtained using pharmaceutically acceptable components: a mixture Tween 80 and Span 20 in ratio 3:1 as surfactant, isopropyl mirystate or oleic acid as oil, bidistilled water, and ethanol, in some formulations, as cosurfactants. Self-Microemulsifying Drug Delivery Systems (SMEDDS) were also obtained using propylene glycol or sorbitol as cosurfactant. All formulations were characterized for rheological behavior, droplet size and electrical conductivity. The bioactive natural product trans-dehydrocrotonin, as well some extracts and fractions from Croton cajucara Benth (Euphorbiaceae), Anacardium occidentale L. (Anacardiaceae) e Phyllanthus amarus Schum. & Thonn. (Euphorbiaceae) specimens, were satisfactorily solubilized into microemulsions formulations. Meanwhile, two other natural products from Croton cajucara, trans-crotonin and acetyl aleuritolic acid, showed poor solubility in these formulations. The evaluation of the antioxidant capacity, by DPPH method, of plant extracts loaded into microemulsions evidenced the antioxidant activity of Phyllanthus amarus and Anacardium occidentale extracts. For Phyllanthus amarus extract, the use of microemulsions duplicated its antioxidant efficiency. A hydroalcoholic extract from Croton cajucara incorporated into a SMEDDS formulation showed bacteriostatic activity against colonies of Bacillus cereus and Escherichia coli bacteria. Additionally, Molecular Dynamics simulations were performed using micellar systems, for drug delivery systems, containing sugar-based surfactants, N-dodecylamino-1-deoxylactitol and N-dodecyl-D-lactosylamine. The computational simulations indicated that micellization process for N-dodecylamino-1- deoxylactitol is more favorable than N-dodecyl-D-lactosylamine system.

Reforma a vapor catalítica do metano: Otimização da produção e seletividade em hidrogênio por absorção in situ do CO2 produzido

Topics of research related to energy and environment have significantly grown in recent years, with the need of its own energy as hydrogen. More particularly, numerous researches have been focused on hydrogen as energy vector. The main portion of hydrogen is presently obtained by reforming of methane or light hydrocarbons (steam, oxy, dry or auto reforming). During the methane steam reforming process the formation of CO2 undesirable (the main contributor to the greenhouse effect) is observed. Thus, an oxide material (sorbent) can be used to capture the CO2 generated during the process and simultaneously shifting the equilibrium of water gas shift towards thermodynamically more favorable production of pure hydrogen. The aim of this study is to develop a material with dual function (catalyst/sorbent) in the reaction of steam reforming of methane. CaO is well known as CO2 sorbent due to its high efficiency in reactions of carbonation and easy regeneration through calcination. However the kinetic of carbonation decreases quickly with time and carbonation/calcination cycles. A calcium aluminate (Ca12Al14O33) should be used to avoid sintering and increase the stability of CaO sorbents for several cycles. Nickel, the industrial catalyst choice for steam reforming has been added to the support from different manners. These bi-functional materials (sorbent/catalyst) in different molar ratios CaO.Ca12Al14O33 (48:52, 65:35, 75:25, 90:10) were prepared by different synthesis methodologies, among them, especially the method of microwave assisted self-combustion. Synthesis, structure and catalytic performances of Ni- CaO.Ca12Al14O33 synthesized by the novel method (microwave assisted selfcombustion) proposed in this work has not being reported yet in literature. The results indicate that CO2 capture time depends both on the CaO excess and on operating conditions (eg., temperature and H2O/CH4 ratio). To be efficient for CO2 sorption, temperature of steam reforming needs to be lower than 700 °C. An optimized percentage corresponding to 75% of CaO and a ratio H2O/CH4 = 1 provides the most promising results since a smaller amount of water avoids competition between water and CO2 to form carbonate and hydroxide. If this competition is most effective (H2O/CH4 = 3) and would have a smaller amount of CaO available for absorption possibly due to the formation of Ca(OH)2. Therefore, the capture time was higher (16h) for the ratio H2O/CH4 = 1 than H2O/CH4 = 3 (7h) using as catalyst one prepared by impregnating the support obtained by microwave assisted self-combustion. Therefore, it was demonstrated that, with these catalysts, the CO2 sorption on CaO modifies the balance of the water gas-shift reaction. Consequently, steam reforming of CH4 is optimized, producing pure H2, complete conversion of methane and negligible concentration of CO2 and CO during the time of capture even at low temperature (650 °C). This validates the concept of the sorption of CO2 together with methane steam reforming

Simulação de reservatórios de petróleo em ambiente MPSoC

The constant increase of complexity in computer applications demands the development of more powerful hardware support for them. With processor's operational frequency reaching its limit, the most viable solution is the use of parallelism. Based on parallelism techniques and the progressive growth in the capacity of transistors integration in a single chip is the concept of MPSoCs (Multi-Processor System-on-Chip). MPSoCs will eventually become a cheaper and faster alternative to supercomputers and clusters, and applications developed for these high performance systems will migrate to computers equipped with MP-SoCs containing dozens to hundreds of computation cores. In particular, applications in the area of oil and natural gas exploration are also characterized by the high processing capacity required and would benefit greatly from these high performance systems. This work intends to evaluate a traditional and complex application of the oil and gas industry known as reservoir simulation, developing a solution with integrated computational systems in a single chip, with hundreds of functional unities. For this, as the STORM (MPSoC Directory-Based Platform) platform already has a shared memory model, a new distributed memory model were developed. Also a message passing library has been developed folowing MPI standard

Evolução da paisagem do baixo curso do rio de Piranhas-Assu (1988-2024): uso de autômatos celulares em modelo dinâmico espacial para simulação de cenários futuros

The lower course of Piranhas-Assu river, located in the north coast of Rio Grande do Norte, Brazil, arouses a keen interest as a study field, once it concentrates, besides petroleum and gas exploration, activities related to shrimp culture, salt and horticulture, factors that also deserve special attention. Thus, the awareness of the study field environmental stage demands studies from researchers and discernment from society, as a way of understanding the inter-relation between environment and men. Therefore, this work attempts at understanding and studying the dynamics of land use in the lower course of Piranhas-Assu river, through a multitemporal analysis of present and past, accomplishing future projections through simulation models. The work is divided in stages that include the research, analysis, interpretation of results, and the generation of simulation models, to analyze the landscape tendencies, making possible to identify indicators which cause such changes in the lower course of the river. From Geographical Database, the necessary exploratory analyses were accomplished to the following items: land use evolution, natural and environmental vulnerability, multiple geodiversity indexes, and preparation of the data to be used in the simulation model. Later, the construction of the landscape simulation model was conducted. Sequentially, simulations of future sceneries were accomplished through the execution of the model in a specific software environment. Last, the analyses of landscape tendencies in the study field were carried out. The lower course of Piranhas-Assu River didn't show any intense dynamics in landscape changing, once in the period taken into account (from 1988 to 2004) class stability proved to be superior to its transformations. Activities related to agriculture and livestock are the ones that influence, mostly, the landscape dynamics. The production of sea shrimp and petroleum also infers in the landscape, although in smaller proportion. INCRA s public policies excessively determined the dynamics of the landscape in the lower course of Piranhas-Assu River, RN. In respect to its natural vulnerability, the lower course of Piranhas-Assu River, RN, features more vulnerable than stable areas. The landscape simulation, in the first taken period (2004-2009), indicated considerable increases and decreases of antropic activities, if compared to its sequent periods (2009-2014, 2014-2019 and 2019-2024). The simulation, in a wider analysis, showed that the determining factors for the space mobility of antropic activities, in the focused area, are related to the pre-existence of communities with agricultural capability and to the existence of access routes and drainage. Considering the area that features fixed and mobile dunes, located in Porto do Mangue district, we recommend its conversion into a conservation area

Simulação de Fluxo no Meio Poroso Utilizando o Fluent

The complexity of the Phenomenon of fluid flow in porous way causes a difficulty in its explicit description. Different in the cases where the flow is given through a pipe, where it is possible to measure the length and diameter of the pipe and to determine their ability to flow as a function of pressure, which is a complicated task in porous way. However, we try to approach clearly the equations used to conjecture the behavior of fluid flow in porous way. We made use of the Gambit to create a fractal geometry with the fluent we give the contour´s conditions we would want to analyze the data. The triangular mesh was created; it makes interactions with the discs of different rays, as barriers putted in the geometry. This work presents the results of a simulation with a flow of viscous fluids (oilliquid). The oil flows in a porous way constructed in 2D. The behavior evaluation of the fluid flow inside the porous way was realized with graphics, images and numerical results used for different datas analysis. The study was aimed in relation at the behavior of permeability (k) for different fractal dimensions. Taking into account the preservation of porosity and increasing the fractal distribution of the discs. The results showed that k decreases when we increase the numbers of discs, although the porosity is the same for all generations of the first simulation, in other words, the permeability decreases when we increase the fractality. Well, there are strong turbulence in the flow each time we increase the number of discs and this hinders the passage of the same to the exit. These results permitted to put in evidence how the permeability (k) is affected in a porous way with obstacles distributed in a diversified form. We also note that k decreases when we increase the pressure variation (P) within geometry. So, in front of the results and the absence of bibliographic subsidies about other theories, the work realized here can possibly by considered the unpublished form to explain and reflect on how the permeability is changed when increasing the fractal dimension in a porous way

Aplicação de sensoriamento remoto e sistema de informação geográfica na determinação da vulnerabilidade natural e ambeintal do Município de Guamaré(RN): simulação de risco às atividades da indústria petrolífera

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