Xsophe, A computer simulation software suite (v 1.1) and its application to the analysis of EPR spectra from the molbydoenzyme dimethylsulfide dehydrogenase

Proceedings of the 44th Rocky Mountain conference on analytical chemistry

Flush air data system calibration using numerical simulation

The use of computational fluid dynamics simulations for calibrating a flush air data system is described, In particular, the flush air data system of the HYFLEX hypersonic vehicle is used as a case study. The HYFLEX air data system consists of nine pressure ports located flush with the vehicle nose surface, connected to onboard pressure transducers, After appropriate processing, surface pressure measurements can he converted into useful air data parameters. The processing algorithm requires an accurate pressure model, which relates air data parameters to the measured pressures. In the past, such pressure models have been calibrated using combinations of flight data, ground-based experimental results, and numerical simulation. We perform a calibration of the HYFLEX flush air data system using computational fluid dynamics simulations exclusively, The simulations are used to build an empirical pressure model that accurately describes the HYFLEX nose pressure distribution ol cr a range of flight conditions. We believe that computational fluid dynamics provides a quick and inexpensive way to calibrate the air data system and is applicable to a broad range of flight conditions, When tested with HYFLEX flight data, the calibrated system is found to work well. It predicts vehicle angle of attack and angle of sideslip to accuracy levels that generally satisfy flight control requirements. Dynamic pressure is predicted to within the resolution of the onboard inertial measurement unit. We find that wind-tunnel experiments and flight data are not necessary to accurately calibrate the HYFLEX flush air data system for hypersonic flight.

Computer simulations of coupled problems in geological and geochemical systems

The finite element method is used to simulate coupled problems, which describe the related physical and chemical processes of ore body formation and mineralization, in geological and geochemical systems. The main purpose of this paper is to illustrate some simulation results for different types of modelling problems in pore-fluid saturated rock masses. The aims of the simulation results presented in this paper are: (1) getting a better understanding of the processes and mechanisms of ore body formation and mineralization in the upper crust of the Earth; (2) demonstrating the usefulness and applicability of the finite element method in dealing with a wide range of coupled problems in geological and geochemical systems; (3) qualitatively establishing a set of showcase problems, against which any numerical method and computer package can be reasonably validated. (C) 2002 Published by Elsevier Science B.V.

Finite element modelling of reactive fluids mixing and mineralization in pore-fluid saturated hydrothermal/sedimentary basins

We present the finite element simulations of reactive mineral carrying fluids mixing and mineralization in pore-fluid saturated hydrothermal/sedimentary basins. In particular we explore the mixing of reactive sulfide and sulfate fluids and the relevant patterns of mineralization for Load, zinc and iron minerals in the regime of temperature-gradient-driven convective flow. Since the mineralization and ore body formation may last quite a long period of time in a hydrothermal basin, it is commonly assumed that, in the geochemistry, the solutions of minerals are in an equilibrium state or near an equilibrium state. Therefore, the mineralization rate of a particular kind of mineral can be expressed as the product of the pore-fluid velocity and the equilibrium concentration of this particular kind of mineral Using the present mineralization rate of a mineral, the potential of the modern mineralization theory is illustrated by means of finite element studies related to reactive mineral-carrying fluids mixing problems in materially homogeneous and inhomogeneous porous rock basins.

On the dynamics of mechanical milling in a vibratory mill

The dynamics of mechanical milling in a vibratory mill have been studied by means of mechanical vibration, shock measurements, computer simulation and microstructural evolution measurements. Two distinct modes of ball motion during milling, periodic and chaotic vibration, were observed. Mill operation in the regime of periodic vibration, in which each collision provides a constant energy input to milled powders, enabled a quantitative description of the effect of process parameters on system dynamics. An investigation of the effect of process parameters on microstructural development in an austenitic stainless steel showed that the impact force associated with collision events is an important process parameter for characterizing microstructural evolution. (C) 1997 Elsevier Science S.A.

An atomistic simulation of solid state sintering using Monte Carlo methods

This paper presents results on the simulation of the solid state sintering of copper wires using Monte Carlo techniques based on elements of lattice theory and cellular automata. The initial structure is superimposed onto a triangular, two-dimensional lattice, where each lattice site corresponds to either an atom or vacancy. The number of vacancies varies with the simulation temperature, while a cluster of vacancies is a pore. To simulate sintering, lattice sites are picked at random and reoriented in terms of an atomistic model governing mass transport. The probability that an atom has sufficient energy to jump to a vacant lattice site is related to the jump frequency, and hence the diffusion coefficient, while the probability that an atomic jump will be accepted is related to the change in energy of the system as a result of the jump, as determined by the change in the number of nearest neighbours. The jump frequency is also used to relate model time, measured in Monte Carlo Steps, to the actual sintering time. The model incorporates bulk, grain boundary and surface diffusion terms and includes vacancy annihilation on the grain boundaries. The predictions of the model were found to be consistent with experimental data, both in terms of the microstructural evolution and in terms of the sintering time. (C) 2002 Elsevier Science B.V. All rights reserved.

Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays

The structural and dynamic properties of dioctadecyldimethylammoniums (DODDMA) intercalated into 2:1 layered clays are investigated using isothermal-isobaric (NPT) molecular dynamics (MD) simulation. The simulated results are in reasonably good agreement with the available experimental measurements, such as X-ray diffraction (XRD), atom force microscopy (AFM), Fourier transform infrared (FTIR), and nuclear magnetic resonance (NMR) spectroscopies. The nitrogen atoms are found to be located mainly within two layers close to the clay surface whereas methylene groups form a pseudoquadrilayer structure. The results of tilt angle and order parameter show that interior two-bond segments of alkyl chains prefer an arrangement parallel to the clay surface, whereas the segments toward end groups adopt a random orientation. In addition, the alkyl chains within the layer structure lie almost parallel to the clay surface whereas those out of the layer structure are essentially perpendicular to the surface. The trans conformations are predominant in all cases although extensive gauche conformations are observed, which is in agreement with previous simulations on n-butane. Moreover, an odd-even effect in conformation distributions is observed mainly along the chains close to the head and tail groups. The diffusion constants of both nitrogen atoms and methylene groups in these nanoconfined alkyl chains increase with the temperature and methelene position toward the tail groups.

Numerical simulation of magnetite segregation in a dense medium cyclone

Numerical simulations of turbulent driven flow in a dense medium cyclone with magnetite medium have been conducted using Fluent. The predicted air core shape and diameter were found to be close to the experimental results measured by gamma ray tomography. It is possible that the Large eddy simulation (LES) turbulence model with Mixture multi-phase model can be used to predict the air/slurry interface accurately although the LES may need a finer grid. Multi-phase simulations (air/water/medium) are showing appropriate medium segregation effects but are over-predicting the level of segregation compared to that measured by gamma-ray tomography in particular with over prediction of medium concentrations near the wall. Further, investigated the accurate prediction of axial segregation of magnetite using the LES turbulence model together with the multi-phase mixture model and viscosity corrections according to the feed particle loading factor. Addition of lift forces and viscosity correction improved the predictions especially near the wall. Predicted density profiles are very close to gamma ray tomography data showing a clear density drop near the wall. The effect of size distribution of the magnetite has been fully studied. It is interesting to note that the ultra-fine magnetite sizes (i.e. 2 and 7 mu m) are distributed uniformly throughout the cyclone. As the size of magnetite increases, more segregation of magnetite occurs close to the wall. The cut-density (d(50)) of the magnetite segregation is 32 gm, which is expected with superfine magnetite feed size distribution. At higher feed densities the agreement between the [Dungilson, 1999; Wood, J.C., 1990. A performance model for coal-washing dense medium cyclones, Ph.D. Thesis, JKMRC, University of Queensland] correlations and the CFD are reasonably good, but the overflow density is lower than the model predictions. It is believed that the excessive underflow volumetric flow rates are responsible for under prediction of the overflow density. (c) 2006 Elsevier Ltd. All rights reserved.

Effect of adsorption deformation on thermodynamic characteristics of a fluid in slit pores at sub-critical conditions

Solvation. pressure due to adsorption of fluids in porous materials is the cause of elastic deformation of an adsorbent, which is accessible to direct experimental measurements. Such a deformation contributes to the Helmholtz free energy of the whole adsorbent-adsorbate system due to accumulation of compression or tension energy by the solid. It means that in the general case the solid has to be considered as not solely a source of the external potential field for the fluid confined in the pore volume, but also as thermodynamically nonmert component of the solid-fluid system. We present analysis of nitrogen adsorption isotherms and heat of adsorption in slit graphitic pores accounting for the adsorption deformation by means of nonlocal density functional theory. (c) 2006 Elsevier Ltd. All rights reserved.

Two dimensional computational fluid dynamic models for waste stabilisation ponds

Traditional waste stabilisation pond (WSP) models encounter problems predicting pond performance because they cannot account for the influence of pond features, such as inlet structure or pond geometry, on fluid hydrodynamics. In this study, two dimensional (2-D) computational fluid dynamics (CFD) models were compared to experimental residence time distributions (RTD) from literature. In one of the-three geometries simulated, the 2-D CFD model successfully predicted the experimental RTD. However, flow patterns in the other two geometries were not well described due to the difficulty of representing the three dimensional (3-D) experimental inlet in the 2-D CFD model, and the sensitivity of the model results to the assumptions used to characterise the inlet. Neither a velocity similarity nor geometric similarity approach to inlet representation in 2-D gave results correlating with experimental data. However. it was shown that 2-D CFD models were not affected by changes in values of model parameters which are difficult to predict, particularly the turbulent inlet conditions. This work suggests that 2-D CFD models cannot be used a priori to give an adequate description of the hydrodynamic patterns in WSP. (C) 1998 Elsevier Science Ltd. All rights reserved.