Simulation of Organic Liquid Product Deoxygenation through Multistage Countercurrent Absorber/Stripping Using CO2 as Solvent with Aspen-HYSYS: Process Modeling and Simulation

In this work, the deoxygenation of organic liquid products (OLP) obtained through the thermal catalytic cracking of palm oil at 450 °C, 1.0 atmosphere, with 10% (wt.) Na₂CO₃ as a catalyst, in multistage countercurrent absorber columns using supercritical carbon dioxide (SC-CO₂) as a solvent, with an Aspen-HYSYS process simulator, was systematically investigated. In a previous study, the thermodynamic data basis and EOS modeling necessary to simulate the deoxygenation of OLP was presented. This work addresses a new flowsheet, consisting of 03 absorber columns, 10 expansions valves, 10 flash drums, 08 heat exchanges, 01 pressure pump, and 02 make-ups of CO₂, aiming to improve the deacidification of OLP. The simulation was performed at 333 K, 140 bar, and (S/F) = 17; 350 K, 140 bar, and (S/F) = 38; 333 K, 140 bar, and (S/F) = 25. The simulation shows that 81.49% of OLP could be recovered and that the concentrations of hydrocarbons in the extracts of absorber-01 and absorber-02 were 96.95 and 92.78% (wt.) on a solvent-free basis, while the bottom stream of absorber-03 was enriched in oxygenated compounds with concentrations of up to 32.66% (wt.) on a solvent-free basis, showing that the organic liquid products (OLP) were deacidified and SC-CO₂ was able to deacidify the OLP and obtain fractions with lower olefin contents. The best deacidifying condition was obtained at 333 K, 140 bar, and (S/F) = 17.     

New convolutions and their applicability to integral equations of Wiener-Hopf plus Hankel type

We propose four new convolutions exhibiting convenient factorization properties associated with two finite interval integral transformations of Fourier-type together with their norm inequalities. Moreover, we study the solvability of a class of integral equations of Wiener-Hopf plus Hankel type (on finite intervals) with the help of the factorization identities of such convolutions. Fourier-type series are used to produce the solution formula of such equations, and a Shannon-type sampling formula is also obtained.     

Defect influence on charge transport in chalcogenide glasses

Abstract

Conductivity of chalcogenide glasses was measured as a function of temperature (290–340 K) and frequency (10^?4–10^?1 Hz). Frequency dependence of conductivity can be approximated by a power law G～ω^s (S < 1). The relaxation maximum of dielectric losses was found. The dielectric constant ? decreases with frequency rise. The obtained results are discussed in terms of the defect structure model.     

Unstable Particles, Gauge Invariance and the Δ++ Resonance Parameters

The elastic and radiative ⁺ p scattering are studied in the framework of an effective Lagrangian model for the ⁺⁺ resonance and its interactions. The finite width effects of this spin-3/2 resonance are introduced in the scattering amplitudes through a complex mass scheme to respect electromagnetic gauge invariance. The resonant pole ( ⁺⁺) and background contributions ( ⁰, , , and neutron states) are separated according to the principles of the analytic S-matrix theory. The mass and width parameters of the ⁺⁺ obtained from a fit to experimental data on the total cross section are in agreement with the results of a model-independent analysis based on the analytic S-matrix approach. The magnetic dipole moment determined from the radiative ⁺ p scattering is nuclear magnetons.     

Multi-objective Bayesian Artificial Immune System: Empirical Evaluation and Comparative Analyses

Recently, we have proposed a Multi-Objective Bayesian Artificial Immune System (MOBAIS) to deal effectively with building blocks (high-quality partial solutions coded in the solution vector) in combinatorial multi-objective problems. By replacing the mutation and cloning operators with a probabilistic model, more specifically a Bayesian network representing the joint distribution of promising solutions, MOBAIS takes into account the relationships among the variables of the problem, avoiding the disruption of already obtained high-quality partial solutions. The preliminary results have indicated that our proposal is able to properly build the Pareto front. Motivated by this scenario, this paper better formalizes the proposal and investigates its usefulness on more challenging problems. In addition, an important enhancement regarding the Bayesian network learning was incorporated into the algorithm in order to speed up its execution. To conclude, we compare MOBAIS with state-of-the-art algorithms taking into account quantitative aspects of the Pareto front found by the algorithms. MOBAIS outperforms the contenders in terms of the quality of the obtained solutions and requires an amount of computational resource inferior or compatible with the contenders.     

The Extended Relativity Theory in Born-Clifford Phase Spaces with a Lower and Upper Length Scales and Clifford Group Geometric Unification

We construct the Extended Relativity Theory in Born-Clifford-Phase spaces with an upper R and lower length λ scales (infrared/ultraviolet cutoff). The invariance symmetry leads naturally to the real Clifford algebra Cl (2, 6, R) and complexified Clifford Cl_C (4) algebra related to Twistors. A unified theory of all Noncommutative branes in Clifford-spaces is developed based on the Moyal-Yang star product deformation quantization whose deformation parameter involves the lower/upper scale . Previous work led us to show from first principles why the observed value of the vacuum energy density (cosmological constant) is given by a geometric mean relationship , and can be obtained when the infrared scale R is set to be of the order of the present value of the Hubble radius. We proceed with an extensive review of Smith’s 8D model based on the Clifford algebra Cl (1, 7) that reproduces at low energies the physics of the Standard Model and Gravity, including the derivation of all the coupling constants, particle masses, mixing angles, ....with high precision. Geometric actions are presented like the Clifford-Space extension of Maxwell’s Electrodynamics, and Brandt’s action related to the 8D spacetime tangent-bundle involving coordinates and velocities (Finsler geometries). Finally we outline the reasons why a Clifford-Space Geometric Unification of all forces is a very reasonable avenue to consider and propose an Einstein-Hilbert type action in Clifford-Phase spaces (associated with the 8D Phase space) as a Unified Field theory action candidate that should reproduce the physics of the Standard Model plus Gravity in the low energy limit.     

Adiabatic corrections to density functional theory energies and wave functions

The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT.     

Molecular Hybridization Strategy on the Design,Synthesis, and Structural Characterization of Ferrocene-N-acyl Hydrazones as Immunomodulatory Agents

Immunomodulatory agents are widely used for the treatment of immune-mediated diseases, but the range of side effects of the available drugs makes necessary the search for new immunomodulatory drugs. Here, we investigated the immunomodulatory activity of new ferrocenyl-N-acyl hydrazones derivatives (SintMed(141–156). The evaluated N-acyl hydrazones did not show cytotoxicity at the tested concentrations, presenting CC₅₀ values greater than 50 µM. In addition, all ferrocenyl-N-acyl hydrazones modulated nitrite production in immortalized macrophages, showing inhibition values between 14.4% and 74.2%. By presenting a better activity profile, the ferrocenyl-N-acyl hydrazones SintMed149 and SintMed150 also had their cytotoxicity and anti-inflammatory effect evaluated in cultures of peritoneal macrophages. The molecules were not cytotoxic at any of the concentrations tested in peritoneal macrophages and were able to significantly reduce (p < 0.05) the production of nitrite, TNF-α, and IL-1β. Interestingly, both molecules significantly reduced the production of IL-2 and IFN-γ in cultured splenocytes activated with concanavalin A. Moreover, SintMed150 did not show signs of acute toxicity in animals treated with 50 or 100 mg/kg. Finally, we observed that ferrocenyl-N-acyl hydrazone SintMed150 at 100 mg/kg reduced the migration of neutrophils (44.6%) in an acute peritonitis model and increased animal survival by 20% in an LPS-induced endotoxic shock model. These findings suggest that such compounds have therapeutic potential to be used to treat diseases of inflammatory origin.     

Determination of arsenic in diesel, gasoline and naphtha by graphite furnace atomic absorption spectrometry using microemulsion medium for sample stabilization

A procedure for the determination of As in diesel, gasoline and naphtha at μg L⁻¹ levels by GFAAS is proposed. Sample stabilization was achieved by the formation of three component solutions prepared by mixing appropriate volumes of the samples propan-1-ol and nitric acid aqueous solution. This mixture resulted in a one-phase medium, which was indefinitely stable. No changes in the analyte signals were observed over several days in spiked samples, proving long-term stabilization ability. The use of conventional (Pd) and permanent (Ir) modification was investigated and the former was preferred. Central composite design multivariate optimization defined the optimum microemulsion composition as well as the temperature program. In this way, calibration using aqueous analytical solutions was possible, since the same sensitivity was observed in the investigated microemulsion media and in 0.2% v/v HNO₃. Coefficients of correlation larger than 0.999 and an As characteristic mass of 22 pg were observed. Recoveries (n=4) obtained from spiked samples were 98±4, 99±3 and 103±5%, and the limits of detection in the original samples were 1.8, 1.2 and 1.5 μg L⁻¹ for diesel, gasoline and naphtha, respectively. Validation was performed by the analysis of a set of commercial samples by independent comparative procedures. No significant difference (Student’s t-test, p<0.05) was observed between comparative and proposed procedure results. The total determination cycle lasted 4 min for diesel and 3 min for gasoline and naphtha, equivalent to a sample throughput of 7 h⁻¹ for diesel and 10 h⁻¹ for gasoline and naphtha.     

Antiproliferative activity, antioxidant capacity and tannin content in plants of semi-arid northeastern Brazil

The objective of this study was to evaluate antiproliferative activity, antioxidant capacity and tannin content in plants from semi-arid northeastern Brazil (Caatinga). For this study, we selected 14 species and we assayed the methanol extracts for antiproliferative activity against the HEp-2 (laryngeal cancer) and NCI-H292 (lung cancer) cell lines using the (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazole) (MTT) method. In addition, the antioxidant activity was evaluated with the DPPH (2,2-diphenyl-2-picrylhydrazyl) assay, and the tannin content was determined by the radial diffusion method. Plants with better antioxidant activity (expressed in a dose able to decrease the initial DPPH concentration by 50%, or IC50) and with higher levels of tannins were: Poincianella pyramidalis (42.95±1.77 μg/mL IC50 and 8.17±0.64 tannin content), Jatropha mollissima (54.09±4.36μg/mL IC50 and 2.35±0.08 tannin content) and Anadenanthera colubrina (73.24±1.47 μg/mL IC50 and 4.41±0.47 tannin content). Plants with enhanced antiproliferative activity (% living cells) were Annona muricata (24.94±0.74 in NCI-H292), Lantana camara (25.8±0.19 in NCI-H292), Handroanthus impetiginosus (41.8±0.47 in NCI-H292) and Mentzelia aspera (45.61±1.94 in HEp-2). For species with better antioxidant and antiproliferative activities, we suggest future in vitro and in vivo comparative studies with other pharmacological models, and to start a process of purification and identification of the possible molecule(s) responsible for the observed pharmacological activity. We believe that the flora of Brazilian semi-arid areas can be a valuable source of plants rich in tannins, cytotoxic compounds and antioxidant agents.