Simulation of Hydrogen Auto-Ignition in a Turbulent Co-flow of Heated Air with LES and CMC Approach

Large-Eddy Simulations (LES) with the first order Conditional Moment Closure (CMC) approach of a nitrogen-diluted hydrogen jet, igniting in a turbulent co-flowing hot air stream, are discussed. A detailed mechanism (nine species, 19 reactions) is used to represent the chemistry. Our study covers the following aspects: CFD mesh resolution; CMC mesh resolution; inlet boundary conditions and conditional scalar dissipation rate modelling. The Amplitude Mapping Closure for the conditional scalar dissipation rate produces acceptable results. We also compare different options to calculate conditional quantities in CMC resolution. The trends in the experimental observations are in general well reproduced. The auto-ignition length decreases with an increase in co-flow temperature and increases with increase in co-flow velocity. The phenomena are not purely chemically controlled: the turbulence and mixing play also affect the location of auto-ignition. In order to explore the effect of turbulence, two options were applied: random noise and turbulence generator based on digital filter. It was found that stronger turbulence promotes ignition.     

Tuning the Dispersibility of Carbon Nanostructures from Organophilic to Hydrophilic: Towards the Preparation of New Multipurpose Carbon‐Based Hybrids

The hydroxyphenyl derivatives of carbon nanostructures (graphene and carbon nanotubes) can be easily transformed into highly organophilic or hydrophilic derivatives by using the ionic interactions between the phenolic groups and oleylamine or tetramethylammonium hydroxide, respectively. The products were finely dispersed in homo‐polymers or block co‐polymers to create homogeneous carbon‐based nanocomposites and were used as nanocarriers for the dispersion and protection of strongly hydrophobic compounds, such as large aromatic chromophores or anticancer drugs in aqueous solutions.     

Folding dynamics of Trp-cage in the presence of chemical interference and macromolecular crowding. I

Proteins fold and function in the crowded environment of the cell's interior. In the recent years it has been well established that the so-called "macromolecular crowding" effect enhances the folding stability of proteins by destabilizing their unfolded states for selected proteins. On the other hand, chemical and thermal denaturation is often used in experiments as a tool to destabilize a protein by populating the unfolded states when probing its folding landscape and thermodynamic properties. However, little is known about the complicated effects of these synergistic perturbations acting on the kinetic properties of proteins, particularly when large structural fluctuations, such as protein folding, have been involved. In this study, we have first investigated the folding mechanism of Trp-cage dependent on urea concentration by coarse-grained molecular simulations where the impact of urea is implemented into an energy function of the side chain and/or backbone interactions derived from the all-atomistic molecular dynamics simulations with urea through a Boltzmann inversion method. In urea solution, the folding rates of a model miniprotein Trp-cage decrease and the folded state slightly swells due to a lack of contact formation between side chains at the terminal regions. In addition, the equilibrium m-values of Trp-cage from the computer simulations are in agreement with experimental measurements. We have further investigated the combined effects of urea denaturation and macromolecular crowding on Trp-cage's folding mechanism where crowding agents are modeled as hard-spheres. The enhancement of folding rates of Trp-cage is most pronounced by macromolecular crowding effect when the extended conformations of Trp-cast dominate at high urea concentration. Our study makes quantitatively testable predictions on protein folding dynamics in a complex environment involving both chemical denaturation and macromolecular crowding effects.     

Comparison of chemical and thermal protein denaturation by combination of computational and experimental approaches. II

Chemical and thermal denaturation methods have been widely used to investigate folding processes of proteins in vitro. However, a molecular understanding of the relationship between these two perturbation methods is lacking. Here, we combined computational and experimental approaches to investigate denaturing effects on three structurally different proteins. We derived a linear relationship between thermal denaturation at temperature T(b) and chemical denaturation at another temperature T(u) using the stability change of a protein (ΔG). For this, we related the dependence of ΔG on temperature, in the Gibbs-Helmholtz equation, to that of ΔG on urea concentration in the linear extrapolation method, assuming that there is a temperature pair from the urea (T(u)) and the aqueous (T(b)) ensembles that produces the same protein structures. We tested this relationship on apoazurin, cytochrome c, and apoflavodoxin using coarse-grained molecular simulations. We found a linear correlation between the temperature for a particular structural ensemble in the absence of urea, T(b), and the temperature of the same structural ensemble at a specific urea concentration, T(u). The in silico results agreed with in vitro far-UV circular dichroism data on apoazurin and cytochrome c. We conclude that chemical and thermal unfolding processes correlate in terms of thermodynamics and structural ensembles at most conditions; however, deviations were found at high concentrations of denaturant.     

On the Interior Transmission Problem in Nondissipative, Inhomogeneous, Anisotropic Elasticity

In this paper, the interior transmission problem for the non absorbing, anisotropic and inhomogeneous elasticity is investigated. The direct scattering problem for the penetrable inhomogeneous, anisotropic and nondissipative scatterer is first studied and the existence and uniqueness of its solution are established. In the sequel, the interior transmission problem in its classical and weak form is presented and suitable variational formulations of it are settled. Finally, it is proved that the interior transmission eigenvalues constitute a discrete set. This revised version was published online in June 2006 with corrections to the Cover Date.     

Induced cosmology on a regularized brane in six-dimensional flux compactification

We consider a six-dimensional Einstein–Maxwell system compactified in an axisymmetric two-dimensional space with one capped regularized conical brane of codimension one. We study the cosmological evolution which is induced on the regularized brane as it moves in between known static   bulk and cap solutions. Looking at the resulting Friedmann equation, we see that the brane cosmology at high energies is dominated by a five-dimensional ρ²${\rho }^2$ energy density term. At low energies, we obtain a Friedmann equation with a term linear to the energy density with, however, negative coefficient in the small four-brane radius limit (i.e., with negative effective Newton's constant). We discuss ways out of this problem.     

On the growth of universal functions

In this paper, we study the growth of universal functions (Taylor series) on the unit discD. We describe a class of growth types prohibited for such a function. By investigating the relation between growth and value distribution, we prove that every universal function assumes every complex value, with at most one exception, on sequences inD that approach ϖD rather slowly. We use this to get a large class of equations, including polynomials with Nevanlinna coefficients and equations of iterates, that no universal function satisfies. Finally, we produce a universal function whose growth is bounded by

A lower bound for sums of eigenvalues of the Laplacian

Let be the th Dirichlet eigenvalue of a bounded domain in . According to Weyl's asymptotic formula we have

The optimal in view of this asymptotic relation lower estimate for the sums has been proven by P.Li and S.T.Yau (Comm. Math. Phys. 88 (1983), 309-318). Here we will improve this estimate by adding to its right-hand side a term of the order of that depends on the ratio of the volume to the moment of inertia of .

     

Biotechnological progress in producing fuels and valuable chemicals and in bioremediating environmental impacts

Applied Biochemistry and Biotechnology - The 71 poster papers presented at the 16th Symposium on Biotechnology for Fuels and Chemicals provided new information on ethanol production, feedstock...