Effect of Liquid Droplets on Turbulence Structure in a Round Gaseous Jet

A second-order model which predicts the modulation of turbulence in jets laden with uniform size solid particles or liquid droplets is discussed. The approach followed is to start from the separate momentum and continuity equations of each phase and derive two new conservation equations. The first is for the carrier fluid's kinetic energy of turbulence and the second for the dissipation rate of that energy. Closure of the set of transport equations is achieved by modeling the turbulence correlations up to a third order. The coefficients (or constants) appearing in the modeled equations are then evaluated by comparing the predictions with LDA-measurements obtained recently in a turbulent jet laden with 200 microns solid particles. This set of constants is then used to predict the same jet flow but laden with 50 microns solid particles. The agreement with the measurement in this case is very good

Effect of liquid droplets on turbulence in a round gaseous jet

The main objective of this investigation is to develop a two-equation turbulence model for dilute vaporizing sprays or in general for dispersed two-phase flows including the effects of phase changes. The model that accounts for the interaction between the two phases is based on rigorously derived equations for turbulence kinetic energy (K) and its dissipation rate epsilon of the carrier phase using the momentum equation of that phase. Closure is achieved by modeling the turbulent correlations, up to third order, in the equations of the mean motion, concentration of the vapor in the carrier phase, and the kinetic energy of turbulence and its dissipation rate for the carrier phase. The governing equations are presented in both the exact and the modeled formes. The governing equations are solved numerically using a finite-difference procedure to test the presented model for the flow of a turbulent axisymmetric gaseous jet laden with either evaporating liquid droplets or solid particles. The predictions include the distribution of the mean velocity, volume fractions of the different phases, concentration of the evaporated material in the carrier phase, turbulence intensity and shear stress of the carrier phase, droplet diameter distribution, and the jet spreading rate. The predictions are in good agreement with the experimental data

A Computational Study

The dilemma of reconciling the contradictory evidence regarding the conformation of long solvated peptide chains is the so-called “reconciliation problem”. Clues regarding the stability of certain conformations likely lie in the electronic structure at the peptide–solvent interface, but the peptide–solvent interaction is not fully understood. Here, we study the influence of aqueous solvent on peptide conformations by using classical molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) energy calculations. The model systems include an 11-residue peptide, X 2 A 7 O 2 (XAO), where X, A, and O denote diaminobutyric acid, alanine, and ornithine, respectively, and a 9-mer (Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys). Spectroscopic and MD data present conflicting evidence regarding the structure of XAO in water; some results indicate that XAO adopts a polyproline II (P II ) conformation, whereas other findings suggest that XAO explores a range of conformations. To investigate this contradiction, we present here the results of MD simulations of XAO and the 9-mer in aqueous solution, combined with QM/MM energy calculations

Prediction of hydrodynamics and chemistry of confined turbulent methane-air flames with attention to formation of oxides of nitrogen

A formulation of the governing partial differential equations for fluid flow and reacting chemical species in a tubular combustor is presented. A numerical procedure for the solution of the governing differential equations is described, and models for chemical equilibrium and chemical kinetics calculations are presented. The chemical equilibrium model is used to characterize the hydrocarbon reactions. The chemical kinetics model is used to predict the concentrations of the oxides of nitrogen. The combustor consists of a cylindrical duct of varying cross sections with concentric streams of gaseous fuel and air entering the duct at one end. Four sample cases with specified inlet and boundary conditions are considered, and the results are discusse

Probing the Structure of [NiFeSe] Hydrogenase with QM/MM Computations

The geometry and vibrational behavior of selenocysteine [NiFeSe] hydrogenase isolated from Desulfovibrio vulgaris Hildenborough have been investigated using a hybrid quantum mechanical (QM)/ molecular mechanical (MM) approach. Structural models have been built based on the three conformers identified in the recent crystal structure resolved at 1.3 Å from X-ray crystallography. In the models, a diamagnetic Ni2+ atom was modeled in combination with both Fe2+ and Fe3+ to investigate the effect of iron oxidation on geometry and vibrational frequency of the nonproteic ligands, CO and CN-, coordinated to the Fe atom. Overall, the QM/MM optimized geometries are in good agreement with the experimentally resolved geometries. Analysis of computed vibrational frequencies, in comparison with experimental Fourier-transform infrared (FTIR) frequencies, suggests that a mixture of conformers as well as Fe2+ and Fe3+ oxidation states may be responsible for the acquired vibrational spectra.DFG, 390540038, EXC 2008: UniSysCatDFG, 414044773, Open Access Publizieren 2019 - 2020 / Technische Universität BerlinEC/H2020/810856/EU/Twin to Illuminate Metals in Biology and Biocatalysis through Biospectroscopy/TIMB

Equilibrium chemical reaction of supersonic hydrogen-air jets (the ALMA computer program)

The ALMA (axi-symmetrical lateral momentum analyzer) program is concerned with the computation of two dimensional coaxial jets with large lateral pressure gradients. The jets may be free or confined, laminar or turbulent, reacting or non-reacting. Reaction chemistry is equilibrium

Effects of Gravity on Sheared Turbulence Laden with Bubbles or Droplets

This is a new project which started in May 1996. The main objective of the experimental/numerical study is to improve the understanding of the physics of two-way coupling between the dispersed phase and turbulence in a prototypical turbulent shear flow - homogeneous shear, laden with small liquid droplets (in gas) or gaseous bubbles (in liquid). The method of direct numerical simulation (DNS) is used to solve the full three-dimensional, time-dependent Navier-Stokes equations including the terms describing the two-way coupling between the dispersed phase and the carrier flow. The results include the temporal evolution of the three-dimensional energy and dissipation spectra and the rate of energy transfer across the energy spectrum to understand the fundamental physics of turbulence modulation, especially the effects of varying the magnitude of gravitational acceleration. The mean-square displacement and diffusivity of the droplets (or bubbles) of a given size and the preferential accumulation of droplets in low vorticity regions and bubbles in high vorticity regions will be examined in detail for different magnitudes of gravitational acceleration. These numerical results which will be compared with their corresponding measured data will provide a data base from which a subgrid-scale (SGS) model can be developed and validated for use in large-eddy simulation (LES) of particle-laden shear flows. Two parallel sets of experiments will be conducted: bubbles in an immiscible liquid and droplets in air. In both experiments homogeneous shear will be imposed on the turbulent carrier flow. The instantaneous velocities of the fluid and polydispersed-size particles (droplets or bubbles) will be measured simultaneously using a two-component Phase-Doppler Particle Analyzer (PDPA). Also, the velocity statistics and energy spectra for the carrier flow will be measured

Reynolds number effects on particle agglomeration in turbulent channel flow

The work described in this paper employs large eddy simulation and a discrete element method to study particle-laden flows, including particle dispersion and agglomeration, in a horizontal channel. The particle-particle interaction model is based on the Hertz- Mindlin approach with Johnson-Kendall-Roberts cohesion to allow the simulation of Van der Waals forces in a dry air flow. The influence of different flow Reynolds numbers, and therefore the impact of turbulence, on particle agglomeration is investigated. The agglomeration rate is found to be strongly influenced by the flow Reynolds number, with most of the particle-particle interactions taking place at locations close to the channel walls, aided by the higher turbulence and concentration of particles in these regions

Effect of gravity on methane-air combustion

Analytical and numerical techniques dealing with the theoretical description of the influence of zero and reduced gravitational acceleration on diffusion flames, with a view to improving understanding of fires in space vehicles, were developed in support of experimental work performed in this area. This was done in order to confirm qualitative understanding of the process, to determine the quantitative accuracy of numerical predictions, and to establish a mathematical model of the process for subsequent use as a predictive and exploratory tool. The following results were accomplished: (1) derivation of differential equations and boundary conditions describing the system, (2) details of the computations, using a FORTRAN computer program, for calculating the flow and heat and mass transfer in two dimensions (both steady and unsteady). It was shown that the experimental behavior can be reproduced with fair accuracy, provided that the time step is sufficiently short