Three-dimensional direct numerical simulations of autoignition in turbulent non-premixed flows with simple and complex chemistry

3D Direct Numerical Simulations (DNS) of autoignition in turbulent non-premixed flows between fuel and hotter air have been carried out using both 1-step and complex chemistry consisting of a 22 species n-heptane mechanism to investigate spontaneous ignition timing and location. The simple chemistry results showed that the previous findings from 2D DNS that ignition occurred at the most reactive mixture fraction (ξMR) and at small values of the conditional scalar dissipation rate (N|ξMR) are valid also for 3D turbulent mixing fields. Performing the same simulation many times with different realizations of the initial velocity field resulted in a very narrow statistical distribution of ignition delay time, consistent with a previous conjecture that the first appearance of ignition is correlated with the low-N content of the conditional probability density function of N. The simulations with complex chemistry for conditions outside the Negative Temperature Coefficient (NTC) regime show behaviour similar to the single-step chemistry simulations. However, in the NTC regime, the most reactive mixture fraction is very rich and ignition seems to occur at high values of scalar dissipation. Copyright © 2006 by ASME.

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

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.

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.