A Numerical-Simulation Of The Gneiss-Charnockite Transformations In Southern India

This paper presents a numerical simulation of the well-documented, fluid-controlled Kabbal and Ponmudi type gneiss-chamockite transformations in southern India using a free energy minimization method. The computations have considered all the major solid phases and important fluid species in the rock - C-O-H and rock - C-O-H-N systems. Appropriate activity-composition relations for the solid solutions and equations of state for the fluids have been included in order to evaluate the mineral-fluid equilibria attending the incipient chamockite development in the gneisses. The C-O-H fluid speciation pattern in both the Kabbal and Ponmudi type systems indicates that CO2 and H2O make up the bulk of the fluid phase with CO, CH4, H-2 and O2 as minor constituents. In the graphite-buffered Ponmudi-system, the abundance of CO, CH4 and H-2 is orders of magnitude higher than that in the graphite-free Kabbal system. Simulation with C-O-H-N fluids of varying composition demonstrates the complementary role of CO2 and N2 as rather inert dilutants of H2O in the fluid phase. The simulation, carried out on available whole-rock data, has demonstrated the dependence of the transformation X(H2O) on P,T, and phase and chemical composition of the precursor gneiss.

Cell-dynamical simulation of magnetic hysteresis in the two-dimensional Ising system

We present results from numerical simulations using a ‘‘cell-dynamical system’’ to obtain solutions to the time-dependent Ginzburg-Landau equation for a scalar, two-dimensional (2D), (Φ2)2 model in the presence of a sinusoidal external magnetic field. Our results confirm a recent scaling law proposed by Rao, Krishnamurthy, and Pandit [Phys. Rev. B 42, 856 (1990)], and are also in excellent agreement with recent Monte Carlo simulations of hysteretic behavior of 2D Ising spins by Lo and Pelcovits [Phys. Rev. A 42, 7471 (1990)].

Detection of edges from projections

In a number of applications of computerized tomography, the ultimate goal is to detect and characterize objects within a cross section. Detection of edges of different contrast regions yields the required information. The problem of detecting edges from projection data is addressed. It is shown that the class of linear edge detection operators used on images can be used for detection of edges directly from projection data. This not only reduces the computational burden but also avoids the difficulties of postprocessing a reconstructed image. This is accomplished by a convolution backprojection operation. For example, with the Marr-Hildreth edge detection operator, the filtering function that is to be used on the projection data is the Radon transform of the Laplacian of the 2-D Gaussian function which is combined with the reconstruction filter. Simulation results showing the efficacy of the proposed method and a comparison with edges detected from the reconstructed image are presented

Influence of Die Surface Textures during Metal Forming-A Study Using Experiments and Simulation

Friction plays an important role in metal forming processes, and the surface texture of the die is a major factor that influences friction. In the present investigation, experiments were conducted to understand the role of surface texture of the harder die surface and load on coefficient of friction. The data analysis showed that the coefficient of friction is highly dependent on the surface texture of the die surface. Assigning different magnitude of coefficients of friction, obtained in the experiments, at different regions between the die and the workpiece, Finite element (FE) simulation of a compression test was carried out to understand the effect of friction on deformation and stress/strain-rate distribution. Simulation results revealed that, owing to the difference in coefficient of friction, there is a change in metal flow pattern. Both experimental and simulation results confirmed that the surface texture of the die surface and thus coefficient of friction directly affects the strain rate and flow pattern of the workpiece.

A Geostatistical Study pf Alumina-Content in Ores of An Indian Iron-Ore Deposit

Mining and blending operations in the high grade iron ore deposit under study are performed to optimize recovery with minimal alumina content while maintaining required levels of other chemical component and a proper mix of ore types. In the present work the regionalisation of alumina in the ores has been studied independently and its effects on global and local recoverable tonnage as well as on alternatives of mining operations have been evaluated. The global tonnage recovery curves for blocks (20m x 20m x 12m) obtained by simulation closely approximated the curves obtained theoretically using a change of support under the discretised gaussian model. Variations in block size up to 80m x 20m x 12m did not affect the recovery as the horizontal dimensions of the blocks are small in relation to the range of the variogram. A comparison of the local tonnage recovery curves obtained through multiple conditional simulations made with that obtained by the method of uniform conditioning of block grades on an estimate of panel 100m x 100m x 12m panel grade reveals comparable results only in panels which have been well conditioned and possesing an ensemble simulation mean close to the ordinary kriged value for the panel. Study of simple alternative sequence of mining on the conditionally simulated deposit shows that concentration of mining operations simultaneously on a single bench enhances the fluctuation in alumina values of ore mined.

Relaxation system based sub-grid scale modelling for large eddy simulation of Burgers' equation

An implicit sub-grid scale model for large eddy simulation is presented by utilising the concept of a relaxation system for one dimensional Burgers' equation in a novel way. The Burgers' equation is solved for three different unsteady flow situations by varying the ratio of relaxation parameter (epsilon) to time step. The coarse mesh results obtained with a relaxation scheme are compared with the filtered DNS solution of the same problem on a fine mesh using a fourth-order CWENO discretisation in space and third-order TVD Runge-Kutta discretisation in time. The numerical solutions obtained through the relaxation system have the same order of accuracy in space and time and they closely match with the filtered DNS solutions.

Random sequential multilayer deposition of different‐sized k mers on a one dimensional infinite substrate

Kinetics of random sequential, irreversible multilayer deposition of macromolecules of two different sizes on a one dimensional infinite lattice is analyzed at the mean field level. A formal solution for the corresponding rate equation is obtained. The Jamming limits and the distribution of gaps of exact sizes are discussed. In the absence of screening, the jamming limits are shown to be the same for all the layers. A detailed analysis for the components differing by one monomer unit is presented. The small and large time behaviors and the dependence of the individual jamming limits of the k mers and (k−1) mers on k and the rate parameters are analyzed.

Solvation dynamics in a Brownian dipolar lattice. Comparison between computer simulation and various molecular theories of solvation dynamics

Several recent theoretical and computer simulation studies have considered solvation dynamics in a Brownian dipolar lattice which provides a simple model solvent for which detailed calculations can be carried out. In this article a fully microscopic calculation of the solvation dynamics of an ion in a Brownian dipolar lattice is presented. The calculation is based on the non‐Markovian molecular hydrodynamic theory developed recently. The main assumption of the present calculation is that the two‐particle orientational correlation functions of the solid can be replaced by those of the liquid state. It is shown that such a calculation provides an excellent agreement with the computer simulation results. More importantly, the present calculations clearly demonstrate that the frequency‐dependent dielectric friction plays an important role in the long time decay of the solvation time correlation function. We also find that the present calculation provides somewhat better agreement than either the dynamic mean spherical approximation (DMSA) or the Fried–Mukamel theory which use the simulated frequency‐dependent dielectric function. It is found that the dissipative kernels used in the molecular hydrodynamic approach and in the Fried–Mukamel theory are vastly different, especially at short times. However, in spite of this disagreement, the two theories still lead to comparable results in good agreement with computer simulation, which suggests that even a semiquantitatively accurate dissipative kernel may be sufficient to obtain a reliable solvation time correlation function. A new wave vector and frequency‐dependent dissipative kernel (or memory function) is proposed which correctly goes over to the appropriate expressions in both the single particle and the collective limits. This form is expected to lead to better results than all the existing descriptions.

A simple method for potential flow simulation of cascades

A simple method using a combination of conformal mapping and vortex panel method to simulate potential flow in cascades is presented. The cascade is first transformed to a single body using a conformal mapping, and the potential flow over this body is solved using a simple higher order vortex panel method. The advantage of this method over existing methodologies is that it enables the use of higher order panel methods, as are used to solve flow past an isolated airfoil, to solve the cascade problem without the need for any numerical integrations or iterations. The fluid loading on the blades, such as the normal force and pitching moment, may be easily calculated from the resultant velocity field. The coefficient of pressure on cascade blades calculated with this methodology shows good agreement with previous numerical and experimental results.

On Two-User Gaussian Multiple Access Channels With Finite Input Constellations

Constellation Constrained (CC) capacity regions of two-user Single-Input Single-Output (SISO) Gaussian Multiple Access Channels (GMAC) are computed for several Non-Orthogonal Multiple Access schemes (NO-MA) and Orthogonal Multiple Access schemes (O-MA). For NO-MA schemes, a metric is proposed to compute the angle(s) of rotation between the input constellations such that the CC capacity regions are maximally enlarged. Further, code pairs based on Trellis Coded Modulation (TCM) are designed with PSK constellation pairs and PAM constellation pairs such that any rate pair within the CC capacity region can be approached. Such a NO-MA scheme which employs CC capacity approaching trellis codes is referred to as Trellis Coded Multiple Access (TCMA). Then, CC capacity regions of O-MA schemes such as Frequency Division Multiple Access (FDMA) and Time Division Multiple Access (TDMA) are also computed and it is shown that, unlike the Gaussian distributed continuous constellations case, the CC capacity regions with FDMA are strictly contained inside the CC capacity regions with TCMA. Hence, for finite constellations, a NO-MA scheme such as TCMA is better than FDMA and TDMA which makes NO-MA schemes worth pursuing in practice for two-user GMAC. Then, the idea of introducing rotations between the input constellations is used to construct Space-Time Block Code (STBC) pairs for two-user Multiple-Input Single-Output (MISO) fading MAC. The proposed STBCs are shown to have reduced Maximum Likelihood (ML) decoding complexity and information-losslessness property. Finally, STBC pairs with reduced sphere decoding complexity are proposed for two-user Multiple-Input Multiple-Output (MIMO) fading MAC.

Analysis of Hydrogen Bonding and Stability of Protein Secondary Structures in Molecular Dynamics Simulation

Molecular Dynamics (MD) simulations provide an atomic level account of the molecular motions and have proven to be immensely useful in the investigation of the dynamical structure of proteins. Once an MD trajectory is obtained, specific interactions at the molecular level can be directly studied by setting up appropriate combinations of distance and angle monitors. However, if a study of the dynamical behavior of secondary structures in proteins becomes important, this approach can become unwieldy. We present herein a method to study the dynamical stability of secondary structures in proteins, based on a relatively simple analysis of backbone hydrogen bonds. The method was developed for studying the thermal unfolding of beta-lactamases, but can be extended to other systems and adapted to study relevant properties.

Design, modelling and simulation of vibratory micromachined gyroscopes

Among various MEMS sensors, a rate gyroscope is one of the most complex sensors from the design point of view. The gyro normally consists of a proof mass suspended by an elaborate assembly of beams that allow the system to vibrate in two transverse modes. The structure is normally analysed and designed using commercial FEM packages such as ANSYS or MEMS specific commercial tools such as Coventor or Intellisuite. In either case, the complexity in analysis rises manyfolds when one considers the etch hole topography and the associated fluid flow calculation for damping. In most cases, the FEM analysis becomes prohibitive and one resorts to equivalent electrical circuit simulations using tools like SABER in Coventor. Here, we present a simplified lumped parameter model of the tuning fork gyro and show how easily it can be implemented using a generic tool like SIMULINK. The results obtained are compared with those obtained from more elaborate and intense simulations in Coventor. The comparison shows that lumped parameter SIMULINK model gives equally good results with fractional effort in modelling and computation. Next, the performance of a symmetric and decoupled vibratory gyroscope structure is also evaluated using this approach and a few modifications are made in this design to enhance the sensitivity of the device.

Stochastic Approximation Algorithms for Constrained Optimization via Simulation

We develop four algorithms for simulation-based optimization under multiple inequality constraints. Both the cost and the constraint functions are considered to be long-run averages of certain state-dependent single-stage functions. We pose the problem in the simulation optimization framework by using the Lagrange multiplier method. Two of our algorithms estimate only the gradient of the Lagrangian, while the other two estimate both the gradient and the Hessian of it. In the process, we also develop various new estimators for the gradient and Hessian. All our algorithms use two simulations each. Two of these algorithms are based on the smoothed functional (SF) technique, while the other two are based on the simultaneous perturbation stochastic approximation (SPSA) method. We prove the convergence of our algorithms and show numerical experiments on a setting involving an open Jackson network. The Newton-based SF algorithm is seen to show the best overall performance.

Digital simulation of galvanostatic current-potential data for gas-diffusion electrodes and estimation of electrodekinetic parameters

A computerized non-linear-least-squares regression procedure to analyse the galvanostatic current-potential data for kinetically hindered reactions on porous gas-diffusion electrodes is reported. The simulated data fit well with the corresponding measured values. The analytical estimates of electrode-kinetic parameters and uncompensated resistance are found to be in good agreement with their respective values obtained from Tafel plots and the current-interrupter method. The procedure circumvents the need to collect the data in the limiting-current region where the polarization values are usually prone to errors. The polarization data for two typical cases, namely, methanol oxidation on a carbon-supported platinum-tin electrode and oxygen reduction on a Nafion-coated platinized carbon electrode, are successfully analysed.

Ultrafast underdamped solvation: Agreement between computer simulation and various theories of solvation dynamics

A theoretical analysis of the three currently popular microscopic theories of solvation dynamics, namely, the dynamic mean spherical approximation (DMSA), the molecular hydrodynamic theory (MHT), and the memory function theory (MFT) is carried out. It is shown that in the underdamped limit of momentum relaxation, all three theories lead to nearly identical results when the translational motions of both the solute ion and the solvent molecules are neglected. In this limit, the theoretical prediction is in almost perfect agreement with the computer simulation results of solvation dynamics in the model Stockmayer liquid. However, the situation changes significantly in the presence of the translational motion of the solvent molecules. In this case, DMSA breaks down but the other two theories correctly predict the acceleration of solvation in agreement with the simulation results. We find that the translational motion of a light solute ion can play an important role in its own solvation. None of the existing theories describe this aspect. A generalization of the extended hydrodynamic theory is presented which, for the first time, includes the contribution of solute motion towards its own solvation dynamics. The extended theory gives excellent agreement with the simulations where solute motion is allowed. It is further shown that in the absence of translation, the memory function theory of Fried and Mukamel can be recovered from the hydrodynamic equations if the wave vector dependent dissipative kernel in the hydrodynamic description is replaced by its long wavelength value. We suggest a convenient memory kernel which is superior to the limiting forms used in earlier descriptions. We also present an alternate, quite general, statistical mechanical expression for the time dependent solvation energy of an ion. This expression has remarkable similarity with that for the translational dielectric friction on a moving ion.