Comparison of quantum chemistry calculation methods of nucleic acid base-quartets

Nine base-quartets were calculated by six semi-empirical methods and ab initio Hartree-Fork method using STO-3G basis set. The results showed that PM3 method can be use to calculate base quartets, the results of PM3 calculations are close to the ab initio

Survival and changes in the fine structure of selected tissues of Penaeus monodon Fabricius juveniles fed various carbohydrates

Penaeus monodon juveniles were reared on semipurified diets containing various carbohydrates (maltose, sucrose, dextrin, molasses, cassava starch, corn starch or sago palm starch). Significant differences were observed between the type as well as the level of carbohydrate in the diet on the survival of the juveniles. Results indicate that there does not seem to be any correlation between survival and the complexity of the carbohydrates.

Photo-assisted hydrosilylation of silicon nanoparticles: Dependence of particle size on grafting chemistry

Silicon nanoparticles between 2.5 nm and 30 nm in diameter were functionalized by means of photoassisted hydrosilylation reactions in the aerosol phase with terminal alkenes of varying chain length. Using infrared spectroscopy and nuclear magnetic resonance, the chemical composition of the alkyl layer was determined for each combination of particle size and alkyl chain length. The spectroscopic techniques were used to determine that smaller particles functionalized with short chains in the aerosol phase tend to attach to the interior (β) alkenyl carbon atom, whereas particles >10 nm in diameter exhibit attachment primarily with the exterior (α) alkenyl carbon atom, regardless of chain length. © 2011 American Chemical Society.

The internal structure of igniting turbulent sprays as revealed by complex chemistry DNS

A parametric study of spark ignition in a uniform monodisperse turbulent spray is performed with complex chemistry three-dimensional Direct Numerical Simulations in order to improve the understanding of the structure of the ignition kernel. The heat produced by the kernel increases with the amount of fuel evaporated inside the spark volume. Moreover, the heat sink by evaporation is initially higher than the heat release and can have a negative effect on ignition. With the sprays investigated, heat release occurs over a large range of mixture fractions, being high within the nominal flammability limits and finite but low below the lean flammability limit. The burning of very lean regions is attributed to the diffusion of heat and species from regions of high heat release, and from the spark, to lean regions. Two modes of spray ignition are reported. With a relatively dilute spray, nominally flammable material exists only near the droplets. Reaction zones are created locally near the droplets and have a non-premixed character. They spread from droplet to droplet through a very lean interdroplet spacing. With a dense spray, the hot spark region is rich due to substantial evaporation but the cold region remains lean. In between, a large surface of flammable material is generated by evaporation. Ignition occurs there and a large reaction zone propagates from the rich burned region to the cold lean region. This flame is wrinkled due to the stratified mixture fraction field and evaporative cooling. In the dilute spray, the reaction front curvature pdf contains high values associated with single droplet combustion, while in the dense spray, the curvature is lower and closer to the curvature associated with gaseous fuel ignition kernels. © 2011 The Combustion Institute.

The influence of particle shape on the stress-strain and creep response of a fine silica sand

The influence of particle shape on the stress-strain response of fine silica sand is investigated experimentally. Two sands from the same source and with the same particle size distribution were examined using Fourier descriptor analysis for particle shape. Their grains were, on average, found to have similar angularity but different elongation. During triaxial stress path testing, the stress-strain behavior of the sands for both loading and creep stages were found to be influenced by particle elongation. In particular, the behavior of the sand with less elongated grains was more like that of rounded glass beads during creep. The results highlight the role of particle shape in stress transmission in granular packings and suggest that shape should be taken more rigorously into consideration in characterizing geomaterials. © 2005 Taylor & Francis Group.

Interfacial recognition of human prostate-specific antigen by immobilized monoclonal antibody: effects of solution conditions and surface chemistry.

The specific recognition between monoclonal antibody (anti-human prostate-specific antigen, anti-hPSA) and its antigen (human prostate-specific antigen, hPSA) has promising applications in prostate cancer diagnostics and other biosensor applications. However, because of steric constraints associated with interfacial packing and molecular orientations, the binding efficiency is often very low. In this study, spectroscopic ellipsometry and neutron reflection have been used to investigate how solution pH, salt concentration and surface chemistry affect antibody adsorption and subsequent antigen binding. The adsorbed amount of antibody was found to vary with pH and the maximum adsorption occurred between pH 5 and 6, close to the isoelectric point of the antibody. By contrast, the highest antigen binding efficiency occurred close to the neutral pH. Increasing the ionic strength reduced antibody adsorbed amount at the silica-water interface but had little effect on antigen binding. Further studies of antibody adsorption on hydrophobic C8 (octyltrimethoxysilane) surface and chemical attachment of antibody on (3-mercaptopropyl)trimethoxysilane/4-maleimidobutyric acid N-hydroxysuccinimide ester-modified surface have also been undertaken. It was found that on all surfaces studied, the antibody predominantly adopted the 'flat on' orientation, and antigen-binding capabilities were comparable. The results indicate that antibody immobilization via appropriate physical adsorption can replace elaborate interfacial molecular engineering involving complex covalent attachments.

Local structure of Mn in (La1-xHox) 2/3Ca1/3MnO3 studied by X-ray absorption fine structure

Results of X-ray absorption fine structure measurements in manganites (La1-xHox)2/3Ca1/3MnO3 with 0.15 < x < 0.50 are presented. When LaMnO3 is doped with a, divalent element such as Ca2+, substituting for La3+, holes are induced in the filled Mn d orbitais. This leads to a, strong ferromagnetic coupling between Mn sites. Ca ions in La1-xCa xMnO3 introduce a distortion of the crystal lattice and mixed valence Mn ions (Mn3+ and Mn4+). On the other hand, in manganites (La1-xHox)2/3Ca 1/3MnO3 the substitution of La for Ho causes a lattice distortion and induces a disorder, which reduces a magnetic interaction. The ferromagnetic transition temperature and conductivity decrease very quickly with increasing x. The magnetic and transport properties of compounds depend on the local atomic structure around Mn ions. The information on the bond lengths and Debye-Waller factor are obtained from the extended X-ray absorption fine structure (EXAFS) data analysis. The charge state of Mn is determined from the position of the absorption edge in X-ray absorption near edge structure (XANES) data. XAFS results are in good agreement with magnetic characteristics of the studied materials.

Complex chemistry DNS of n-heptane spray autoignition at high pressure and intermediate temperature conditions

Direct Numerical Simulations (DNS) of turbulent n-heptane sprays autoigniting at high pressure (P=24bar) and intermediate air temperature (Tair=1000K) have been performed to investigate the physical mechanisms present under conditions where low-temperature chemistry is expected to be important. The initial turbulence in the carrier gas, the global equivalence ratio in the spray region, and the initial droplet size distribution of the spray were varied. Results show that spray ignition exhibits a spotty nature, with several kernels developing independently in those regions where the mixture fraction is close to its most reactive value ξMR (as determined from homogeneous reactor calculations) and the scalar dissipation rate is low. Turbulence reduces the ignition delay time as it promotes mixing between air and the fuel vapor, eventually resulting in lower values of scalar dissipation. High values of the global equivalence ratio are responsible for a larger number of ignition kernels, due to the higher probability of finding regions where ξ=ξMR. Spray polydispersity results in the occurrence of ignition over a wider range of mixture fraction values. This is a consequence of the inhomogeneities in the mixing field that characterize these sprays, where poorly mixed rich spots are seen to alternate with leaner ones which are well-mixed. The DNS simulations presented in this work have also been used to assess the applicability of the Conditional Moment Closure (CMC) method to the simulation of spray combustion. CMC is found to be a valid method for capturing spray autoignition, although care should be taken in the modelling of the unclosed terms appearing in the CMC equations. © 2013 The Combustion Institute.

A fast detailed-chemistry modelling approach for simulating the SI-HCCI transition

An established Stochastic Reactor Model (SRM) is used to simulate the transition from Spark Ignition (SI) to Homogeneous Charge Compression Ignition (HCCI) combustion mode in a four cylinder in-line four-stroke naturally aspirated direct injection SI engine with cam profile switching. The SRM is coupled with GT-Power, a one-dimensional engine simulation tool used for modelling engine breathing during the open valve portion of the engine cycle, enabling multi-cycle simulations. The mode change is achieved by switching the cam profiles and phasing, resulting in a Negative Valve Overlap (NVO), opening the throttle, advancing the spark timing and reducing the fuel mass as well as using a pilot injection. A proven technique for tabulating the model is used to create look-up tables in both SI and HCCI modes. In HCCI mode several tables are required, including tables for the first NVO, transient valve timing NVO, transient valve timing HCCI and steady valve timing HCCI and NVO. This results in the ability to simulate the transition with detailed chemistry in very short computation times. The tables are then used to optimise the transition with the goal of reducing NO x emissions and fluctuations in IMEP. Copyright © 2010 SAE International.