Preeti Aghalayam

Bio: Preeti Aghalayam is an academic researcher from Indian Institute of Technology Madras. The author has contributed to research in topic(s): Underground coal gasification & Coal. The author has an hindex of 22, co-authored 59 publication(s) receiving 1360 citation(s). Previous affiliations of Preeti Aghalayam include University of Delaware & University of Massachusetts Amherst.

Underground coal gasification: A new clean coal utilization technique for India

Abstract: Energy demand of India is continuously increasing. Coal is the major fossil fuel in India and continues to play a pivotal role in the energy sector. India has relatively large reserves of coal (253 billion tonnes) compared to crude oil (728 million tonnes) and natural gas (686 billion cubic meters). Coal meets about 60% of the commercial energy needs and about 70% of the electricity produced in India comes from coal, and therefore there is a need for technologies for utilization of coals efficiently and cleanly. UCG offers many advantages over the conventional mining and gasification process. UCG is a well proven technology. Due to the site-specific nature of the process, possibility of land subsidence and surrounding aquifer water contamination, this technology is still in a developing stage in India. Potential for UCG in India is studied by comparing the properties of Indian coals with the properties of coal that are utilized by various UCG trials. The essential issues are elaborated for starting UCG in India based on the reported information from the successful field trials conducted all over the world. Indian industries are in the process of initiating pilot studies of UCG at various sites. This study will help to motivate both applied and theoretical research work on UCG sites in India and after detailed analysis it will provide basic data to interested industries.

A C1 mechanism for methane oxidation on platinum

Abstract: Platinum-catalyzed methane oxidation processes have significant potential in pollutant emission control and chemical synthesis. Detailed models, including elementary gas and catalyst phase chemistry and multicomponent transport, have been developed in the literature. However, the catalyst-phase chemical reaction mechanisms have a number of drawbacks. In this study, we apply a multistep methodology to construct a C1 surface reaction mechanism for methane oxidation on platinum. First, a comprehensive set of elementary C1 reaction steps is laid down, followed by calculation of thermodynamically consistent, species-coverage-dependent activation energies and heats of reaction. Next, order-of-magnitude estimates of the preexponentials are obtained from transition state theory and simulations are conducted using this reaction mechanism to obtain predictions of targeted experiments. Reaction path analysis and sensitivity analysis are subsequently employed to identify the important steps for each experiment and refine the preexponentials of these reactions. Finally, this mechanism is validated by comparison with other sets of experiments. Ignition and extinction temperatures, fuel conversion, selectivity to syngas, and laser-induced fluorescence signals from OH radicals, under various operating conditions, are predicted well by the mechanism. It is found that the dominant pathway for the surface dissociation of methane changes with operating conditions from oxygen-assisted prior to ignition to pyrolytic at high temperatures and for fuel-rich mixtures. A coupling between the carbon and hydrogen subsets of the reaction mechanism is identified through analysis of the hydroxyl mole fraction at high temperatures. Overall, this surface reaction mechanism overcomes many limitations of previous work and is capable of capturing the physics of methane oxidation on platinum over a wide range of operating conditions.

The role of radical wall quenching in flame stability and wall heat flux: hydrogen-air mixtures

Abstract: The role of wall quenching of radicals in ignition, extinction and autothermal behaviour of premixed H2–air flames impinging on a flat surface was studied using numerical bifurcation techniques, with detailed gas-phase chemistry and surface radical recombination reactions. Quenching out of radicals was found to retard the system at ignition due solely to the kinetics of the surface reactions. While kinetically extinction is also retarded, the thermal feedback from the wall recombination of radicals can render the flame more stable and lead to a higher wall heat flux as a function of wall temperature compared to an inert surface under some conditions. It is also shown that the combined kinetic and thermal effects of wall radical quenching can expand the autothermal regime. Implications for estimating flammability limits near reactive surfaces of tubes are finally discussed. M This article features multimedia enhancements available from the abstract page in the online journal; see http://www.iop.org.

Construction and optimization of complex surface‐reaction mechanisms

Abstract: A multistep methodology for the quantitative determination of rate constants of a detailed surface-reaction mechanism is proposed. As a starting point, thermodynamically consistent, coverage-dependent activation energies and heats of reactions were derived from the application of the unity bond index-quadratic exponential potential formulation, and initial estimates of the preexpontentials were obtained from transition-state theory or available experiments. Important feature identification analysis was performed to determine key kinetic parameters for various experiments. Model responses were parameterized in terms of these important parameters by polynomials and factorial design techniques, and these parameterized responses were subsequently used in simultaneous optimization through simulated annealing against different sets of experimental data to obtain a quantitative reaction mechanism that is valid over a wide range of operating conditions. The technique was successfully applied to the development of a comprehensive reaction mechanism for H 2 /air mixtures on polycrystalline Pt.

A generalized approach for predicting coverage-dependent reaction parameters of complex surface reactions : application to h2 oxidation over platinum

Abstract: A new methodology is presented for calculating parameters of complex surface reaction mechanisms. This approach takes into consideration adsorbate−adsorbate interactions along with their influence on the activation energies of surface reactions as a function of operating conditions. It combines an extension of the unity bond index−quadratic exponential potential theory, reactor scale modeling, important feature identification, and model validation. The H2 oxidation over platinum has been chosen as a model system to test this methodology. Comparison with a variety of available experimental data in the literature, such as catalytic ignition temperature, laser-induced fluorescence OH desorption measurements, catalytic autotherms, and species profiles, shows that the proposed surface mechanism is capable of quantitatively capturing all the important features of the published experiments. Our approach offers the potential of quantitative modeling of catalytic reactors exhibiting complex surface reaction proces...

When will fossil fuel reserves be diminished

Abstract: Crude oil, coal and gas are the main resources for world energy supply. The size of fossil fuel reserves and the dilemma that “when non-renewable energy will be diminished” is a fundamental and doubtful question that needs to be answered. This paper presents a new formula for calculating when fossil fuel reserves are likely to be depleted and develops an econometrics model to demonstrate the relationship between fossil fuel reserves and some main variables. The new formula is modified from the Klass model and thus assumes a continuous compound rate and computes fossil fuel reserve depletion times for oil, coal and gas of approximately 35, 107 and 37 years, respectively. This means that coal reserves are available up to 2112, and will be the only fossil fuel remaining after 2042. In the Econometrics model, the main exogenous variables affecting oil, coal and gas reserve trends are their consumption and respective prices between 1980 and 2006. The models for oil and gas reserves unexpectedly show a positive and significant relationship with consumption, while presenting a negative and significant relationship with price. The econometrics model for coal reserves, however, expectedly illustrates a negative and significant relationship with consumption and a positive and significant relationship with price. Consequently, huge reserves of coal and low-level coal prices in comparison to oil and gas make coal one of the main energy substitutions for oil and gas in the future, under the assumption of coal as a clean energy source.

A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts

Abstract: Catalytic partial oxidation of methane has been reviewed with an emphasis on the reaction mechanisms over transition metal catalysts. The thermodynamics and aspects related to heat and mass transport is also evaluated, and an extensive table on research contributions to methane partial oxidation over transition metal catalysts in the literature is provided. Presented are both theoretical and experimental evidence pointing to inherent differences in the reaction mechanism over transition metals. These differences are related to methane dissociation, binding site preferences, the stability of OH surface species, surface residence times of active species and contributions from lattice oxygen atoms and support species. Methane dissociation requires a reduced metal surface, but at elevated temperatures oxides of active species may be reduced by direct interaction with methane or from the reaction with H, H2, C or CO. The comparison of elementary reaction steps on Pt and Rh illustrates that a key factor to produce hydrogen as a primary product is a high activation energy barrier to the formation of OH. Another essential property for the formation of H2 and CO as primary products is a low surface coverage of intermediates, such that the probability of O–H, OH–H and CO–O interactions are reduced. The local concentrations of reactants and products change rapidly through the catalyst bed. This influences the reaction mechanisms, but the product composition is typically close to equilibrated at the bed exit temperature.

Microscale combustion: Technology development and fundamental research

Abstract: The high energy density of hydrocarbon fuels creates a great opportunity to develop combustion based micro-power generation systems to meet increasing demands for portable power devices, micro unmanned aerial vehicles, micro-satellite thrusters, and micro chemical reactors and sensors. In this paper, the recent technological development of micro-power systems and progress in fundamental understanding of micro-scale combustion are reviewed. At first, micro-scale combustion regimes are categorized by using different physical and chemical length and time scales and the resulting non-dimensional parameters and their correlations to various combustion regimes for micro and mesoscale combustion are discussed. Secondly, the recent successful developments and technical challenges of micro-thrusters, micro internal combustion engines, and micro chemical reactors summarized. Thirdly, the underlying fundamental mechanisms and ignition and flame dynamics in micro-scale combustion are reviewed, respectively, in premixed, non-premixed, catalytic, and non-equilibrium, micro-scale combustion systems. The conventional concepts of combustion limits such as the flammability limit, quenching diameter, and flame extinction and heat recirculation are revisited. The unique thermal and chemical transport mechanisms such as flame structure interaction, radical quenching, non-equilibrium transport appearing in micro-scale combustion are discussed. New flame regimes and instabilities such as flame bifurcation, weak flames, flame cells/streets, thermal and kinetic quenching, flameless low temperature catalytic combustion, repetitive extinction and ignition, spinning flames, spiral and multi-branched flames, symmetric and asymmetric oscillating flames are discussed. Finally, an overview of future research and conclusion are made. The goal of this review is to present an overview of the development of micro-power generators by focusing more on the advance in fundamental understanding of micro-scale combustion.

An overview of spatial microscopic and accelerated kinetic Monte Carlo methods

Abstract: The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively in materials modeling. In this review paper, we focus on different traditional and multiscale KMC algorithms, challenges associated with their implementation, and methods developed to overcome these challenges. In the first part of the paper, we compare the implementation and computational cost of the null-event and rejection-free microscopic KMC algorithms. A firmer and more general foundation of the null-event KMC algorithm is presented. Statistical equivalence between the null-event and rejection-free KMC algorithms is also demonstrated. Implementation and efficiency of various search and update algorithms, which are at the heart of all spatial KMC simulations, are outlined and compared via numerical examples. In the second half of the paper, we review various spatial and temporal multiscale KMC methods, namely, the coarse-grained Monte Carlo (CGMC), the stochastic singular perturbation approximation, and the τ-leap methods, introduced recently to overcome the disparity of length and time scales and the one-at-a time execution of events. The concepts of the CGMC and the τ-leap methods, stochastic closures, multigrid methods, error associated with coarse-graining, a posteriori error estimates for generating spatially adaptive coarse-grained lattices, and computational speed-up upon coarse-graining are illustrated through simple examples from crystal growth, defect dynamics, adsorption–desorption, surface diffusion, and phase transitions.

Combustion characteristics and flame stability at the microscale: a CFD study of premixed methane/air mixtures

Abstract: A two-dimensional elliptic, computational fluid dynamics (CFD) model of a microburner is solved to study the effects of microburner dimensions, conductivity and thickness of wall materials, external heat losses, and operating conditions on combustion characteristics and flame stability. We have found that the wall conductivity and thickness are very important as they determine the upstream heat transfer, which is necessary for flame ignition and stability, and the material's integrity by controlling the existence of hot spots. Two modes of flame extinction occur: a spatially global type for large wall thermal conductivities and/or low flow velocities and blowout. It is shown that there exists a narrow range of flow velocities that permit sustained combustion within a microburner. Large transverse and axial gradients are observed even at these small scales under certain conditions. Periodic oscillations are observed near extinction in cases of high heat loss. Engineering maps that delineate flame stability, extinction, and blowout are constructed. Design recommendations are finally made.