Gap renormalization of molecular crystals from density-functional theory

Fundamental gap renormalization due to electronic polarization is a basic phenomenon in molecular crystals. Despite its ubiquity and importance, all conventional approaches within density-functional theory completely fail to capture it, even qualitatively. Here, we present a new screened range-separated hybrid functional, which, through judicious introduction of the scalar dielectric constant, quantitatively captures polarization-induced gap renormalization, as demonstrated on the prototypical organic molecular crystals of benzene, pentacene, and C-60. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.

Corticosterone targets distinct steps of synaptic transmission via concentration specific activation of mineralocorticoid and glucocorticoid receptors

Hippocampal neurons are affected by chronic stress and have a high density of cytoplasmic mineralocorticoid and glucocorticoid receptors (MR and GR). Detailed studies on the genomic effects of the stress hormone corticosterone at physiologically relevant concentrations on different steps in synaptic transmission are limited. In this study, we tried to delineate how activation of MR and GR by different concentrations of corticosterone affects synaptic transmission at various levels. The effect of 3-h corticosterone (25, 50, and 100nM) treatment on depolarization-mediated calcium influx, vesicular release and properties of miniature excitatory post-synaptic currents (mEPSCs) were studied in cultured hippocampal neurons. Activation of MR with 25nM corticosterone treatment resulted in enhanced depolarization-mediated calcium influx via a transcription-dependent process and increased frequency of mEPSCs with larger amplitude. On the other hand, activation of GR upon 100nM corticosterone treatment resulted in increase in the rate of vesicular release via the genomic actions of GR. Furthermore, GR activation led to significant increase in the frequency of mEPSCs with larger amplitude and faster decay. Our studies indicate that differential activation of the dual receptor system of MR and GR by corticosterone targets the steps in synaptic transmission differently.

High specific surface area alpha-Fe2O3 nanostructures as high performance electrode material for supercapacitors

Porous alpha-Fe2O3 nanostructures have been synthesized by a simple sol-gel route. The alpha-Fe2O3 nanostructures are poorly crystalline and porous with BET surface area of 386 m(2) g(-1). The high discharge capacitance of alpha-Fe2O3 electrodes is 300 F g(-1) when the electrodes are cycled in 0.5 M Na2SO3 at a current density of 1 A g(-1). The capacitance retention after 1000 cycles is about 73% of the initial capacitance at a current density of 2 A g(-1). The high discharge capacitance of alpha-Fe2O3 in comparison with the literature reports are attributed to high surface area and porosity of the iron oxide prepared in the present study. As the iron oxides are inexpensive, the capacity of alpha-Fe2O3 is expected to be of potential use for supercapacitor application. (C) 2014 Elsevier B.V. All rights reserved.

Low-Density Steels: The Effect of Al Addition on Microstructure and Properties

Density reduction of automotive steels is needed to reduce fuel consumption, thereby reducing greenhouse gas emissions. Aluminum addition has been found to be effective in making steels lighter. Such an addition does not change the crystal structure of the material. Steels modified with aluminum possess higher strength with very little compromise in ductility. In this work, different compositions of Fe-Al systems have been studied so that the desired properties of the material remain within the limit. A density reduction of approximately 10% has been achieved. The specific strength of optimal Fe-Al alloys is higher than conventional steels such as ultra-low-carbon steels.

Edge states, spin transport, and impurity-induced local density of states in spin-orbit coupled graphene

We study graphene, which has both spin-orbit coupling (SOC), taken to be of the Kane-Mele form, and a Zeeman field induced due to proximity to a ferromagnetic material. We show that a zigzag interface of graphene having SOC with its pristine counterpart hosts robust chiral edge modes in spite of the gapless nature of the pristine graphene; such modes do not occur for armchair interfaces. Next we study the change in the local density of states (LDOS) due to the presence of an impurity in graphene with SOC and Zeeman field, and demonstrate that the Fourier transform of the LDOS close to the Dirac points can act as a measure of the strength of the spin-orbit coupling; in addition, for a specific distribution of impurity atoms, the LDOS is controlled by a destructive interference effect of graphene electrons which is a direct consequence of their Dirac nature. Finally, we study transport across junctions, which separates spin-orbit coupled graphene with Kane-Mele and Rashba terms from pristine graphene both in the presence and absence of a Zeeman field. We demonstrate that such junctions are generally spin active, namely, they can rotate the spin so that an incident electron that is spin polarized along some direction has a finite probability of being transmitted with the opposite spin. This leads to a finite, electrically controllable, spin current in such graphene junctions. We discuss possible experiments that can probe our theoretical predictions.

Increase in the density of resting microglia precedes neuritic plaque formation and microglial activation in a transgenic model of Alzheimer's disease

The formation of cerebral senile plaques composed of amyloid beta peptide (A beta) is a fundamental feature of Alzheimer's disease (AD). Glial cells and more specifically microglia become reactive in the presence of A beta. In a triple transgenic model of AD (3 x Tg-AD), we found a significant increase in activated microglia at 12 (by 111%) and 18 (by 88%) months of age when compared with non-transgenic (non-Tg) controls. This microglial activation correlated with A beta plaque formation, and the activation in microglia was closely associated with A beta plaques and smaller A beta deposits. We also found a significant increase in the area density of resting microglia in 3 x Tg-AD animals both at plaque-free stage (at 9 months by 105%) and after the development of A plaques (at 12 months by 54% and at 18 months by 131%). Our results show for the first time that the increase in the density of resting microglia precedes both plaque formation and activation of microglia by extracellular A beta accumulation. We suggest that AD pathology triggers a complex microglial reaction: at the initial stages of the disease the number of resting microglia increases, as if in preparation for the ensuing activation in an attempt to fight the extracellular A beta load that is characteristic of the terminal stages of the disease. Cell Death and Disease (2010) 1, e1; doi:10.1038/cddis.2009.2; published online 14 January 2010

Regulation of the fitness of Atlantic salmon (Salmo salar) by intra-specific competition amongst the juveniles

Factors affecting the fitness of juvenile salmon are discussed. Although fitness from the genetic point of view is defined as the relative capacity of carriers of a given genotype to transmit their genes to the gene pool of the following generations, growth and survival of individuals are also components of fitness, and are influenced by responses to competition, which is the major topic of this article including implications for management. In order to better understand the relationships of density-dependent survival in Newfoundland, egg depositions were manipulated experimentally in the Freshwater River. Figures demonstrate the relationship between stock (number of eggs per 100 m2 of river) and recruitment (number of smolts per l00 m2 of Atlantic salmon, and also the percentage survival from egg to smolt stage related to potential egg depositions.

I. The structure and properties of closed circular duplex DNA. II. Chemically interacting systems at equilibrium in a buoyant density gradient

I. The binding of the intercalating dye ethidium bromide to closed circular SV 40 DNA causes an unwinding of the duplex structure and a simultaneous and quantitatively equivalent unwinding of the superhelices. The buoyant densities and sedimentation velocities of both intact (I) and singly nicked (II) SV 40 DNAs were measured as a function of free dye concentration. The buoyant density data were used to determine the binding isotherms over a dye concentration range extending from 0 to 600 µg/m1 in 5.8 M CsCl. At high dye concentrations all of the binding sites in II, but not in I, are saturated. At free dye concentrations less than 5.4 µg/ml, I has a greater affinity for dye than II. At a critical amount of dye bound I and II have equal affinities, and at higher dye concentration I has a lower affinity than II. The number of superhelical turns, τ, present in I is calculated at each dye concentration using Fuller and Waring's (1964) estimate of the angle of duplex unwinding per intercalation. The results reveal that SV 40 DNA I contains about -13 superhelical turns in concentrated salt solutions.

The free energy of superhelix formation is calculated as a function of τ from a consideration of the effect of the superhelical turns upon the binding isotherm of ethidium bromide to SV 40 DNA I. The value of the free energy is about 100 kcal/mole DNA in the native molecule. The free energy estimates are used to calculate the pitch and radius of the superhelix as a function of the number of superhelical turns. The pitch and radius of the native I superhelix are 430 Å and 135 Å, respectively.

A buoyant density method for the isolation and detection of closed circular DNA is described. The method is based upon the reduced binding of the intercalating dye, ethidium bromide, by closed circular DNA. In an application of this method it is found that HeLa cells contain in addition to closed circular mitochondrial DNA of mean length 4.81 microns, a heterogeneous group of smaller DNA molecules which vary in size from 0.2 to 3.5 microns and a paucidisperse group of multiples of the mitochondrial length.

II. The general theory is presented for the sedimentation equilibrium of a macromolecule in a concentrated binary solvent in the presence of an additional reacting small molecule. Equations are derived for the calculation of the buoyant density of the complex and for the determination of the binding isotherm of the reagent to the macrospecies. The standard buoyant density, a thermodynamic function, is defined and the density gradients which characterize the four component system are derived. The theory is applied to the specific cases of the binding of ethidium bromide to SV 40 DNA and of the binding of mercury and silver to DNA.

Interfacial immobilization of monoclonal antibody and detection of human prostate-specific antigen.

Antibody orientation and its antigen binding efficiency at interface are of particular interest in many immunoassays and biosensor applications. In this paper, spectroscopic ellipsometry (SE), neutron reflection (NR), and dual polarization interferometry (DPI) have been used to investigate interfacial assembly of the antibody [mouse monoclonal anti-human prostate-specific antigen (anti-hPSA)] at the silicon oxide/water interface and subsequent antigen binding. It was found that the mass density of antibody adsorbed at the interface increased with solution concentration and adsorption time while the antigen binding efficiency showed a steady decline with increasing antibody amount at the interface over the concentration range studied. The amount of antigen bound to the interfacial immobilized antibody reached a maximum when the surface-adsorbed amount of antibody was around 1.5 mg/m(2). This phenomenon is well interpreted by the interfacial structural packing or crowding. NR revealed that the Y-shaped antibody laid flat on the interface at low surface mass density with a thickness around 40 Å, equivalent to the short axial length of the antibody molecule. The loose packing of the antibody within this range resulted in better antigen binding efficiency, while the subsequent increase of surface-adsorbed amount led to the crowding or overlapping of antibody fragments, hence reducing the antigen binding due to the steric hindrance. In situ studies of antigen binding by both NR and DPI demonstrated that the antigen inserted into the antibody layer rather than forming an additional layer on the top. Stability assaying revealed that the antibody immobilized at the silica surface remained stable and active over the monitoring period of 4 months. These results are useful in forming a general understanding of antibody interfacial behavior and particularly relevant to the control of their activity and stability in biosensor development.

Temporal changes in population density, fecundity, and egg size of the Hawaiian spiny lobster (Panulirus marginatus) at Necker Bank, Northwestern Hawaiian Islands

Fecundity (F, number of brooded eggs) and egg size were estimated for Hawaiian spiny lobster (Panulirus marginatus) at Necker Bank, North-western Hawaiian Islands (NWHI), in June 1999, and compared with previous (1978–81, 1991) estimates. Fecundity in 1999 was best described by the power equations F = 7.995 CL 2.4017, where CL is carapace length in mm (r2=0.900), and F = 5.174 TW 2.758, where TW is tail width in mm (r2=0.889) (both n=40; P< 0.001). Based on a log-linear model ANCOVA, size-specific fecundity in 1999 was 18% greater than in 1991, which in turn was 16% greater than during 1978–81. The additional increase in size-specific fecundity observed in 1999 is interpreted as evidence for further compensatory response to decreased lobster densities and increased per capita food resources that have resulted either from natural cyclic declines in productivity, high levels of harvest by the commercial lobster trap fishery, or both.

Effect of stocking density on the growth of Thai pangas, Pangasius sutchi (Fowler) in net cage fed on formulated diet

A three month long experiment was conducted to observe the effect of stocking density on the growth of Pangasius sutchi in net cages. The size of each cage was 1m³.The three stocking densities used were 40, 50 and 60 fishes/m³ and designated as treatment T1, T2 and T3 respectively. Each treatment had three replicates. All the fishes were of same age group having mean length and weight of 7.13 ± 1.37 cm and 2.46 ± 0.12 g respectively. The fish in all the net cages were fed a diet containing 34% protein. The result of the study showed that fish in the treatment T1 stocked at the rate of 40 fish/m³ resulted the best individual weight gain followed by T2 and T3 respectively. The specific growth rate (SGR) ranged between 3.51 and 3.09, the food conversion ratio (FCR) values ranged between 1.73 and 2.04 with treatment T1 resulting the lowest FCR. The protein efficiency ratios (PER) values were 1.69, 1.16 and 1.43 for treatment T1, T2 and T3 respectively. There was no significant (P>0.05) variation among the survival rates of fish which ranged between 92 and 95%. The net productions in different treatments were 2189, 2343, and 2283g for treatment T1, T2 and T3 respectively. The result of the present study indicated that the best individual growth of P. sutchi was obtained at a density of 40 fish/m³ but the highest total production was obtained at a stocking density of 50 fish/m³ in net cages.

CpG island density and its correlations with genomic features in mammalian genomes

Background: CpG islands, which are clusters of CpG dinucleotides in GC-rich regions, are considered gene markers and represent an important feature of mammalian genomes. Previous studies of CpG islands have largely been on specific loci or within one geno

Effect of stocking density on growth and yield of GIFT tilapia under rice-fish production system

The study was conducted at the Central Experimental Station, Philippine Rice Research Institute, Maligaya, Science City of Munoz, Nueva Ecija, Philippines during the wet season to determine the suitable stocking density(s) for better growth and yield of fish under rice-fish production systems. Recovery rate of GIFT tilapia in different stocking densities ranged from 75.74 to 83.47%. Among different treatments, rice +5,000 fingerlings/ha and rice +10,000 fingerlings/ha resulted in the highest recovery rate of 83.33% and 83.47%, respectively. The lowest recovery rate of 75.75% was obtained from rice +20,000 fingerlings/ha, but similar to that was obtained (78.56%) from rice +15,000 fingerlings/ha. Significantly higher rate of gain in body weight and that of specific growth rate were recorded in the treatment from rice +5,000 fingerlings/ha, while other treatments resulted in similar absolute and specific growth rate. Fish yield increased significantly with relatively higher stocking densities, but higher densities produced maximum number of smaller fishes and also lower recovery rate.

Effects of stocking density on growth and survival of Mystus gulio in nursery ponds

A study on the effect of stocking density on growth and survival of nona tengra (Mystus gulio) was carried out in brackishwater earthen nursery ponds (2 decimal each) for a period of 42 days. Five-day old captive bred tengra post-larvae (ABL: 4.53±0.83 mm and ABW:3.33 mg) were stocked at four different densities of 200/m² (Treatment-1), 250/m² (Treatment-2), 350/m² (Treatment-3) and 450/m² (Treatment-4). Fries were fed twice a day with a mixture of fine rice bran, mustard oil cake and fishmeal at the ratio of 2:1:1. The specific growth rate (SGR) of larvae did not vary significantly (p>0.05) between T1 (5.096% mg/day) and T2 (5.08% mg/day), but it was found significantly (p<0.05) higher from T3 (4.98% mg/day) and T4 (4.91% mg/day), respectively. The final survival rates of 89.25±5.41% in T1 and 88.72±6.09% in T2 were found similar (p>0.05), but significantly higher (p<0.05) than those of, 76.20±4.77% in T3 and 70.34±5.71% in T4. The results indicate that 5-day old hatchery bred nona tengra post-larvae can be nursed in earthen pond at a stocking density of 200-250/m².

Effects of stocking density on growth and production of GIFT (Oreochromis niloticus)

The study was carried out to assess the effects of stocking density on growth and production of GIFT for a period of 100 days. Three stocking densities were used 150, 200 and 250 fish/decimal; designated as treatment T1, T2 and T3 respectively having two replicates for each. Commercial pellet feeds were fed at the rate of 30% body weight up to first 10 days and then gradually it was readjusted to 22%, 18%, 15%, 12%, 10%, 8%, 6%, 5% and 4% respectively after every 10 days interval. The result showed that the fish in the treatment T1 stocked with the lowest stocking density (150 fish/dec) resulted in best individual weight gain (148.65g) followed by those in treatment T2 and T3 respectively. The specific growth rates (SGR) at every 10 days were ranged from 6.59 to 1.11 in different treatments during the experimental period. The food conversion ratio (FCR) values ranged between 1.82 to 2.03 with treatment T1 showing the lowest FCR. The survival rate ranged between 84 to 92%. Treatment T1 and treatment T2 showed significantly higher survival than Treatment T3. The fish production rate in treatment T1, T2 and T3 were 18.58, 23.87 and 26.78 kg/decimal respectively.