Study of water and dimethylformamide interaction by computer simulation

Monte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.

Effective pair potentials and structure of water

Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in the NPT ensemble at 4 thermodynamic conditions. The results are compared with recent neutron diffraction data. Essentially, the three models capture equally well the thermodynamic and structural features of water. Although they were parametrized to reproduce the water properties at ambient conditions, the agreement with the experimental pair correlation functions was even better at supercritical conditions. This is because the effective pair potentials have some difficulty to reproduce cooperative interactions, like hydrogen bonds. These interactions are less effective at supercritical conditions, where the liquid behaves roughly like a gas.

Cytotoxicity of denture base resins: Effect of water bath and microwave postpolymerization heat treatments

Purpose: This study compared the effect of two postpolymerization heat treatments on the cytotoxicity of three denture base resins on L929 cells using 3H-thymidine incorporation and MTT assays. Materials and Methods: Sample disks of Lucitone 550, QC 20, and Acron MC resins were fabricated under aseptic conditions and stored in distilled water at 37°C for 48 hours. Specimens were then divided into three groups: (1) heat treated in microwave oven for 3 minutes at 500 W; (2) heat treated in water bath at 55°C for 60 minutes; and (3) no heat treatment. Eluates were prepared by placing three disks into a sterile glass vial with 9 mL of Eagle's medium and incubating at 37°C for 24 hours. The cytotoxic effect from the eluates was evaluated using the 3H-thymidine incorporation and MTT assays, which reflect DNA synthesis levels and cell metabolism, respectively. Results: The components leached from the resins were cytotoxic to L929 cells when 3H- thymidine incorporation assay was employed. In contrast, eluates from all resins revealed noncytotoxic effects as measured by MTT assay. For both MTT assay and 3H-thymidine incorporation, the heat treatments did not decrease the cytotoxicity of the materials tested. Conclusion: Resins were graded by 3H-thymidine incorporation assay as slightly cytotoxic and by MTT assay as noncytotoxic. Cytotoxicity of the denture base materials was not influenced by microwave or water bath heat treatment.

Peroxidase enzyme (EC.1.11.1.7) activity as an indicator of water stress in sweet pepper plants

The present work was carried out at the Faculdade de Ciências Agronômicas - UNESP, Botucatu, SP. The purpose of the study was to evaluate the physiological and biochemical behavior of sweet pepper (Capsicum annuum L.) plants under different soil water availability conditions and the efficiency of the peroxidase (EC. 1.11.1.7) activity as an indicator of water stress in plants. Sweet pepper plants were grown for 230 days after transplanting of seedlings. The experiment was arranged in a completely randomized experimental design with 4 treatments, two irrigation managements (50 and 1500 kPa) and two soil surface managements (presence or absence of black polyethylene covering), and six replications. Physiological activities, such as stomatal transpiration and resistance to water vapor diffusion, were evaluated, as well as biochemical activities, such as peroxidase activity and total soluble protein in foliar tissues. It was observed that soil water availability may lead to physiological and biochemical alterations in plants. Successive water stress cycles may promote the development of characteristics responsible for improving the plant tolerance to periods of low water availability. The peroxidase enzyme activity showed to be an efficient indicator of water stress in sweet pepper plants.

Peroxidase activity as an indicator of water stress in sweet pepper plants

The purpose of the study was to evaluate the physiological and biochemical behavior of sweet pepper (Capsicum annuum L.) plants under different soil water availability conditions and the efficiency of the peroxidase (EC. 1.11. 1.7) activity as an indicator of water stress in plants. The experiment was carried out at the Faculdade de Ciências Agronômicas UNESP, Botucatu, SP. Sweet pepper plants were grown for 230 days after transplanting of seedlings and arranged in a completely randomized experimental design with 4 treatments, two irrigation managements (50 and 1500 kPa) and two soil surface managements (presence or absence of black polyethylene covering), and six replications. Physiological activities, such as stomatal transpiration and resistance to water vapor diffusion, were evaluated as well as biochemical activities, such as peroxidase activity and total soluble protein in foliar tissues. It was observed that soil water availability may lead to physiological and biochemical alterations in plants. Successive water stress cycles may promote the development of characteristics responsible for improving plant tolerance to periods of low water availability. The peroxidase enzyme activity showed to be an efficient indicator of water stress in sweet pepper plants.

The effect of water immersion on the shear bond strength between chairside reline and denture base acrylic resins: Basic science research

Purpose: The effect of water immersion on the shear bond strength (SBS) between 1 heat-polymerizing acrylic resin (Lucitone 550-L) and 4 autopolymerizing reline resins (Kooliner-K, New Truliner-N, Tokuso Rebase Fast-T, Ufi Gel Hard-U) was investigated. Specimens relined with resin L were also evaluated. Materials and Methods: One hundred sixty cylinders (20 × 20 mm) of L denture base resin were processed, and the reline resins were packed on the prepared bonding surfaces using a split-mold (3.5 × 5.0 mm). Shear tests (0.5 mm/min) were performed on the specimens (n = 8) after polymerization (control), and after immersion in water at 37°C for 7, 90, and 180 days. All fractured surfaces were examined by scanning electron microscopy (SEM) to calculate the percentage of cohesive fracture (PCF). Shear data were analyzed with 2-way ANOVA and Tukey's test; Kruskall-Wallis test was used to analyze PCF data (α = 0.05). Results: After 90 days water immersion, an increase in the mean SBS was observed for U (11.13 to 16.53 MPa; p < 0.001) and T (9.08 to 13.24 MPa, p = 0.035), whereas resin L showed a decrease (21.74 MPa to 14.96 MPa; p < 0.001). The SBS of resins K (8.44 MPa) and N (7.98 MPa) remained unaffected. The mean PCF was lower than 32.6% for K, N, and T, and higher than 65.6% for U and L. Conclusions: Long-term water immersion did not adversely affect the bond of materials K, N, T, and U and decreased the values of resin L. Materials L and U failed cohesively, and K, N, and T failed adhesively. © 2007 by The American College of Prosthodontists.

Polishing of water treated by a biological process with heterogeneous photocatalysis

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Spermatogenesis and karyotypes of three species of water striders (Gerridae, Heteroptera).

Although they are of economic importance, there have been few cytogenetic studies of the Gerridae (Heteroptera) in Brazil. We examined spermatogenesis (meiosis and spermiogenesis) and nucleolar behavior in three species of the family Gerridae. Brachymetra albinerva and Halobatopsis platensis were found to have a chromosome complement of 2n = 25 (24A + X0) and Cylindrostethus palmaris 2n = 29 (28A + X0) chromosomes. Fifteen individuals of these species were collected from the reservoir of São José do Rio Preto, SP, using screens and were transported in pots containing water to the laboratory, where cytogenetic preparations were made. The polyploidy nuclei are formed by several heteropyknotic regions; cells in meiotic prophase have a heteropyknotic region that is probably the sex chromosome, and the chromosomes from chiasmata. The spermatids are rounded and have a heteropyknotic region at the periphery of the nucleus; the sperm head is small, with a long tail. Silver impregnation of meiotic cells showed one or more disorganized bodies around the perichromosomal sheath. The round spermatids had two bodies next to each other, but these were elongated; one of the bodies remained in the head and the other migrated to the initial part of the tail at the end of spermagenesis, when the staining was no longer evident. The meiotic cells appear during spermatogenesis and have very similar silver-impregnation patterns in different species of Heteroptera.

Influence of hydric stress in the production of toxic principles in Nerium oleander L.

Many plants utilized in the urban center shows substances considered toxic whose production could be influenced by some factors, like hydric stress, including ornamental Nerium oleander L., widely used in gardens in various parts of the world, which presents production of cardioative glucosides, considered toxic. This study had the objective to evaluate the effect of field capacity in the biomass and the level of cardioative glucosides in seedlings of Nerium oleander. The experiment was carried at UNIDERP, in Campo Grande City, Mato Grosso do Sul State, Brazil, at the University for Development of State and Pantanal Region, using the experimental delineation in randomized blocks. There were 4 treatments (25%; 50%; 75% and 100% of the field capacity), 5 replications and 4 plants by parcel, totalling 80 plants. The evaluations were realized 60 days after the seedlings were planted. The quantitative analysis of the cardioative glucosides was realized by gravimetric test, after selective extraction of the glucosides. Were conclude that increase of the quantity of water in the soil raised the biomass production until 75% of the field capacity and increased the level of cardioative glucosides, showing that water management is very important and should be provided only the necessary to development of the plant.

Evaluation of water amount in hydrated ethanol fuel by gamma-ray attenuation technique

In this work, is presented an alternative and non conventional technique for evaluate the water amount present in the hydrated ethanol used as automotive fuel. The standard technique used in this kind of measure is the use of densimeter. The proposal of this work is based on the measure of the linear attenuation coefficient of hydrated ethanol, using the gamma-ray attenuation technique. The water amount, in volume, can be determined knowing the linear attenuation coefficient of hydrated ethanol. Samples of hydrated ethanol, collected at fuel stations, located in Sorocaba, SP, Brazil, were analyzed and the results showed the feasibility of the technique. © 2011 American Institute of Physics.

Quantification of water in ethanol using a photothermal transparent transducer

Ethanol with added water may be found during the process of assessing its physical and chemical properties. This addition can damage automotive vehicle engines and also may contribute to tax evasion. The present contribution describes a method based on a photothermal transparent transducer to determine the water content in ethanol. A chamber with a window of lithium tantalate coated with a thin layer of indium tin oxide was used, and a 1450-nm laser diode was employed as the excitation source. The results indicated a nearly linear response of the apparatus, as a function of the water content in water/ethanol solutions ranging from 0 to 100 (vol.%). The results for the dependency of the photothermal signal on the laser power and chopping frequency suggested that reliable results can be obtained using laser power and chopping rates above 100 mW and 10 Hz, respectively. The results reported here may be useful in the development of an alternative method that can provide real-time data on the water concentration in ethanol in a rapid, portable and unambiguous way, and that can be easily used in laboratory analyses or in gas stations. © 2013 Elsevier B.V.

The effects of water molecules on the electronic and structural properties of peptide nanotubes

The self-assembly of short amino acid chains appears to be one of the most promising strategies for the fabrication of nanostructures. Their solubility in water and the possibility of chemical modification by targeting the amino or carboxyl terminus give peptide-based nanostructures several advantages over carbon nanotube nanostructures. However, because these systems are synthesized in aqueous solution, a deeper understanding is needed on the effects of water especially with respect to the electronic, structural and transport properties. In this work, the electronic properties of l-diphenylalanine nanotubes (FF-NTs) have been studied using the Self-Consistent Charge Density-Functional-based Tight-Binding method augmented with dispersion interaction. The presence of water molecules in the central hydrophilic channel and their interaction with the nanostructures are addressed. We demonstrate that the presence of water leads to significant changes in the electronic properties of these systems decreasing the band gap which can lead to an increase in the hopping probability and the conductivity. © the Owner Societies 2013.

Identification of polymorphisms in the osteopontin gene and their associations with certain semen production traits of water buffaloes in the Brazilian Amazon

Contents: The osteopontin gene may influence the fertility of water buffaloes because it is a protein present in sperm. The aim of this work was to identify polymorphisms in this gene and associate them with fertility parameters of animals kept under extensive grazing. A total of 306 male buffaloes older than 18 months, from two farms, one in the state of Amapá and the other in the state of Pará, Brazil were used in the study. Seven SNPs were identified in the regions studied. The polymorphisms were in gene positions 1478, 1513 and 1611 in the region 5′upstrem and positions 6690, 6737, 6925 and 6952 in the region amplified in intron 5. The SNPs were associated with the traits, namely scrotal circumference, scrotal volume, sperm motility, sperm concentration and sperm pathology. There were significant SNPs (p < 0.05) for all the traits. The SNP 6690 was significant for scrotal circumference, sperm concentration, sperm motility and sperm pathology and the SNP 6737 for scrotal volume. The genotype AA of SNP 6690 presented the highest averages for scrotal circumference, sperm concentration and motility and the lowest total number of sperm pathologies. For the scrotal volume trait, the animals with the largest volume were correlated with the presence of the genotype GG of SNP 6737. These results indicate a significance of the osteopontin gene as it seems to exert a substantial influence on the semen production traits of male buffaloes. © 2013 Blackwell Verlag GmbH.

Chemical control of morning glory as a function of water restriction levels

Among the herbicides recommended for the dry season and registered to sugarcane crop, amicarbazone, isoxaflutole and the association diuron + hexazinone + sulfomethuron-methyl can be highlighted. These are pre-emergence herbicides efficient against broad-leaved weeds. Morning glory causes large losses in infested sugarcane fields by bending the stalks and interfering in harvesting. In this study the effectiveness of pre-emergence herbicides for two species of morning glory (Ipomoea hederifolia and Ipomoea grandifolia) was evaluated. Treatments were arranged in completely randomized factorial design (4 x 7). There were four periods of water restriction (0, 30, 60 and 90 days), seven chemical treatments [diuron + hexazinone + sulfometuron-methyl (1387 + 391 + 33.35 g a.i. ha-1), diuron + hexazinone + sulfometuron-methyl (1507.5 + 425 + 36.25 g a.i. ha-1), diuron + hexazinone + sulfometuron-methyl (1658.25 + 467.5 + 39.87 g a.i. ha-1), diuron + hexazinone + sulfometuron­methyl (1809 + 510 + 43.5 g a.i. ha-1), amicarbazone (1190 g a.i. ha-1), amicarbazone + isoxaflutole (840 + 82.5 g a.i. ha-1)] and a control with no application. At 7, 14, 21 and 28 days after the restoration of moisture, control was visually evaluated. After the final evaluation, the dry mass of morning glories was measured. At 90 days of water restriction, diuron + hexazinone + sulfometuron-methyl was more effective to control I. hederifolia than the amicarbazone + isoxaflutole tank mixture. The four diuron + hexazinone + sulfometuron­methyl doses have reduced morning glory dry mass to zero; whereas treatments with amicarbazone have not. The most effective treatment for morning glory control was diuron + hexazinone + sulfometuron-methyl. This result may be due to a possible synergistic interaction.

Why is it so difficult to identify a single indicator of water stress in plants? A proposal for a multivariate analysis to assess emergent properties

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)