Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein: Recognition Comes in Different Flavors

Bile acids have been reported as important cofactors promoting human and murine norovirus (NoV) infections in cell culture. The underlying mechanisms are not resolved. Through the use of chemical shift perturbation (CSP) NMR experiments, we identified a low-affinity bile acid binding site of a human GII.4 NoV strain. Long-timescale MD simulations reveal the formation of a ligand-accessible binding pocket of flexible shape, allowing the formation of stable viral coat protein–bile acid complexes in agreement with experimental CSP data. CSP NMR experiments also show that this mode of bile acid binding has a minor influence on the binding of histo-blood group antigens and vice versa. STD NMR experiments probing the binding of bile acids to virus-like particles of seven different strains suggest that low-affinity bile acid binding is a common feature of human NoV and should therefore be important for understanding the role of bile acids as cofactors in NoV infection.     

Statistical Optimization for Production of Light Olefins in a Fluidized‐Bed Reactor

The methanol‐to‐olefins reaction (MTO) was studied in a small‐scale fluidized‐bed reactor over synthesized silicoaluminophosphate (SAPO‐34) catalysts. Mesoporous nanocrystalline SAPO‐34 molecular sieves were synthesized hydrothermally by ultrasonic and microwave‐assisted aging processes in the presence of hexadecyltrimethylammonium bromide (CTAB) and tetradecyldimethyl(3‐trimethoxysilylpropyl)ammonium chloride (TPOAC) as surfactant agents. The Box‐Behnken experimental design method was applied to determine the optimum operating parameters of this process conducted in the fluidized‐bed reactor. The optimum conditions in terms of reaction temperature, ratio of inlet gas velocity to minimum fluidizing velocity, and MeOH weight fraction were evaluated.     

New 1,3,4-Oxadiazole Derivatives of Pyridothiazine-1,1-Dioxide with Anti-Inflammatory Activity

Numerous studies have confirmed the coexistence of oxidative stress and inflammatory processes. Long-term inflammation and oxidative stress may significantly affect the initiation of the neoplastic transformation process. Here, we describe the synthesis of a new series of Mannich base-type hybrid compounds containing an arylpiperazine residue, 1,3,4-oxadiazole ring, and pyridothiazine-1,1-dioxide core. The synthesis was carried out with the hope that the hybridization of different pharmacophoric molecules would result in a synergistic effect on their anti-inflammatory activity, especially the ability to inhibit cyclooxygenase. The obtained compounds were investigated in terms of their potencies to inhibit cyclooxygenase COX-1 and COX-2 enzymes with the use of the colorimetric inhibitor screening assay. Their antioxidant and cytotoxic effect on normal human dermal fibroblasts (NHDF) was also studied. Strong COX-2 inhibitory activity was observed after the use of TG6 and, especially, TG4. The TG11 compound, as well as reference meloxicam, turned out to be a preferential COX-2 inhibitor. TG12 was, in turn, a non-selective COX inhibitor. A molecular docking study was performed to understand the binding interaction of compounds at the active site of cyclooxygenases.     

Excited-state absorption of meso-tetrasulfonatophenyl porphyrin: Effects of pH and micelles

The influence of the environment on the excited state transitions of meso-tetrakis(p-sulfonatophenyl) porphyrin (TPPS) is reported. TPPS was investigated in protonated and non-protonated forms, and in the presence of the cationic cetyltrimethylammonium bromide (CTAB) micelles. The singlet excited-state absorption spectra were measured by using the white-light continuum Z-scan technique and the triplet–triplet absorption spectra were acquired employing an association of laser flash photolysis and Z-scan techniques. Our results show that the perseveration of the molecular symmetry, upon excitation, depends on the state of multiplicity of the molecules, as well as on the environment and structural characteristics of the porphyrin. Additionally, it was observed that for excited molecules, the ring distortion caused by the protonation of porphyrin ring has great influence on the changes observed for the symmetry and vibronic structure. The results clearly show that the porphyrin investigated is a promising candidate for optical limiting applications for all investigated environments.     

Genetic diversity by AFLP analysis within Jatropha curcas L. populations in the State of São Paulo,Brazil

The genetic diversity of 5 populations of Jatropha curcas L. (Euphorbiaceae), a species cultivated in tropical countries and used in biodiesel production, was analyzed by amplified fragment length polymorphism (AFLP). Plants from distinct populations found in the State of São Paulo, Brazil, had their genetic diversity characterized by using three primer combinations. The number of polymorphic bands obtained reached 184 and the base pair length of bands ranged from 75 to 350, with average PIC values of 0.418. Accessions from the Aguas de Santa Barbara population presented the highest percentage of polymorphic loci (89.76%), followed by the populations of Catanduva (84.24%), Jales (80.98%), Jurucê (78.80%) and Taquaritinga (70.65%). Plants collected from the populations of Taquaritinga and Jales presented the smallest and highest genetic diversities, respectively, measured by using both Nei's genetic variability index (h = 0.2242 and 0.2973) and Shannon's index (I = 0.3359 and 0.4319). The results obtained indicated that 73.1% of genetic variability corresponds to intrapopulational variation and 26.8% to variation among populations. The clustering dendrogram using Jacquard showed four clusters. Three clusters with low genetic diversity grouped most of individuals collected in distinct regions (63.3% JU, 47.0% JA and 82.5% TA) and the fourth with the higher genetic diversity was composed with basically individuals collected in CA and AS, but it also had samples collected in JU, JA and TA, where it is possible to select individuals to be included in breeding programs.     

Coupling in situ experiments and modeling – Opportunities for data fusion,machine learning,and discovery of emergent behavior

This paper reviews recent studies, that not only includes both experiments and modeling components, but celebrates a close coupling between these techniques, in order to provide insights into the plasticity and failure of polycrystalline metals. Examples are provided of studies across multiple-scales, including, but not limited to, density functional theory combined with atom probe tomography, molecular dynamics combined with in situ transmission electron miscopy, discrete dislocation dynamics combined with nanopillars experiments, crystal plasticity combined with digital image correlation, and crystal plasticity combined with in situ high energy X-ray diffraction. The close synergy between in situ experiments and modeling provides new opportunities for model calibration, verification, and validation, by providing direct means of comparison, thus removing aspects of epistemic uncertainty in the approach. Further, data fusion between in situ experimental and model-based data, along with data driven approaches, provides a paradigm shift for determining the emergent behavior of deformation and failure, which is the foundation that underpins the mechanical behavior of polycrystalline materials.