CHEMKIN

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CHEMKIN is a proprietary software tool for solving complex chemical kinetics problems. It is used worldwide in the combustion, [1] chemical processing, [2] microelectronics [ citation needed ] and automotive [ citation needed ] industries, and also in atmospheric science. [3] It was originally developed at Sandia National Laboratories and is now developed by a US company, Reaction Design.

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Reaction Design was acquired by ANSYS in 2014 so Chemkin and related products are now available through ANSYS. [4]

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<span class="mw-page-title-main">Combustion</span> Chemical reaction between a fuel and oxygen

Combustion, or burning, is a high-temperature exothermic redox chemical reaction between a fuel and an oxidant, usually atmospheric oxygen, that produces oxidized, often gaseous products, in a mixture termed as smoke. Combustion does not always result in fire, because a flame is only visible when substances undergoing combustion vaporize, but when it does, a flame is a characteristic indicator of the reaction. While activation energy must be supplied to initiate combustion, the heat from a flame may provide enough energy to make the reaction self-sustaining. The study of combustion is known as combustion science.

Syngas, or synthesis gas, is a mixture of hydrogen and carbon monoxide, in various ratios. The gas often contains some carbon dioxide and methane. It is principally used for producing ammonia or methanol. Syngas is combustible and can be used as a fuel. Historically, it has been used as a replacement for gasoline, when gasoline supply has been limited; for example, wood gas was used to power cars in Europe during WWII.

<span class="mw-page-title-main">Flame</span> Visible, gaseous part of a fire

A flame is the visible, gaseous part of a fire. It is caused by a highly exothermic chemical reaction made in a thin zone. When flames are hot enough to have ionized gaseous components of sufficient density, they are then considered plasma.

Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is different from chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction.

<span class="mw-page-title-main">Soot</span> Product of incomplete combustion of hydrocarbons

Soot is a mass of impure carbon particles resulting from the incomplete combustion of hydrocarbons. It is more properly restricted to the product of the gas-phase combustion process but is commonly extended to include the residual pyrolysed fuel particles such as coal, cenospheres, charred wood, and petroleum coke that may become airborne during pyrolysis and that are more properly identified as cokes or char.

<span class="mw-page-title-main">Atmospheric chemistry</span> Branch of atmospheric science in which the chemistry of the atmosphere is studied

Atmospheric chemistry is a branch of atmospheric science in which the chemistry of the Earth's atmosphere and that of other planets is studied. It is a multidisciplinary approach of research and draws on environmental chemistry, physics, meteorology, computer modeling, oceanography, geology and volcanology and other disciplines. Research is increasingly connected with other areas of study such as climatology.

<span class="mw-page-title-main">Thermogravimetric analysis</span> Thermal method of analysis

Thermogravimetric analysis or thermal gravimetric analysis (TGA) is a method of thermal analysis in which the mass of a sample is measured over time as the temperature changes. This measurement provides information about physical phenomena, such as phase transitions, absorption, adsorption and desorption; as well as chemical phenomena including chemisorptions, thermal decomposition, and solid-gas reactions.

<span class="mw-page-title-main">Ansys</span> American technology company

Ansys, Inc. is an American multinational company with its headquarters based in Canonsburg, Pennsylvania. It develops and markets CAE/multiphysics engineering simulation software for product design, testing and operation and offers its products and services to customers worldwide.

<span class="mw-page-title-main">Thermal decomposition</span> Chemical decomposition caused by heat

Thermal decomposition, or thermolysis, is a chemical decomposition of a substance caused by heat. The decomposition temperature of a substance is the temperature at which the substance chemically decomposes. The reaction is usually endothermic as heat is required to break chemical bonds in the compound undergoing decomposition. If decomposition is sufficiently exothermic, a positive feedback loop is created producing thermal runaway and possibly an explosion or other chemical reaction.

In atmospheric chemistry, NOx is shorthand for nitric oxide and nitrogen dioxide, the nitrogen oxides that are most relevant for air pollution. These gases contribute to the formation of smog and acid rain, as well as affecting tropospheric ozone.

<span class="mw-page-title-main">Autochem</span>

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The Kinetic PreProcessor (KPP) is an open-source software tool used in atmospheric chemistry. Taking a set of chemical reactions and their rate coefficients as input, KPP generates Fortran 90, FORTRAN 77, C, or Matlab code of the resulting ordinary differential equations (ODEs). Solving the ODEs allows the temporal integration of the kinetic system. Efficiency is obtained by exploiting the sparsity structures of the Jacobian and of the Hessian. A comprehensive suite of stiff numerical integrators is also provided. Moreover, KPP can be used to generate the tangent linear model, as well as the continuous and discrete adjoint models of the chemical system.

<span class="mw-page-title-main">Chemical looping combustion</span>

Chemical looping combustion (CLC) is a technological process typically employing a dual fluidized bed system. CLC operated with an interconnected moving bed with a fluidized bed system, has also been employed as a technology process. In CLC, a metal oxide is employed as a bed material providing the oxygen for combustion in the fuel reactor. The reduced metal is then transferred to the second bed and re-oxidized before being reintroduced back to the fuel reactor completing the loop. Fig 1 shows a simplified diagram of the CLC process. Fig 2 shows an example of a dual fluidized bed circulating reactor system and a moving bed-fluidized bed circulating reactor system.

Turbulent diffusion is the transport of mass, heat, or momentum within a system due to random and chaotic time dependent motions. It occurs when turbulent fluid systems reach critical conditions in response to shear flow, which results from a combination of steep concentration gradients, density gradients, and high velocities. It occurs much more rapidly than molecular diffusion and is therefore extremely important for problems concerning mixing and transport in systems dealing with combustion, contaminants, dissolved oxygen, and solutions in industry. In these fields, turbulent diffusion acts as an excellent process for quickly reducing the concentrations of a species in a fluid or environment, in cases where this is needed for rapid mixing during processing, or rapid pollutant or contaminant reduction for safety.

Chemical WorkBench is a proprietary simulation software tool aimed at the reactor scale kinetic modeling of homogeneous gas-phase and heterogeneous processes and kinetic mechanism development. It can be effectively used for the modeling, optimization, and design of a wide range of industrially and environmentally important chemistry-loaded processes. Chemical WorkBench is a modeling environment based on advanced scientific approaches, complementary databases, and accurate solution methods. Chemical WorkBench is developed and distributed by Kintech Lab.

<span class="mw-page-title-main">Reaction Design</span>

Reaction Design is a San Diego-based developer of combustion simulation software used by engineers to design cleaner burning and fuel-efficient combustors and engines, found in everything from automobiles to turbines for power generation and aircraft propulsion to large diesel engines that use pistons the size of rooms to propel ships locomotives. The technology is also used to model spray vaporization in electronic materials processing applications and predict mixing reactions in chemical plants. Ansys, a leader in engineering simulation software, acquired Reaction Design in January 2014.

The SRM Engine Suite is an engineering software tool used for simulating fuels, combustion and exhaust gas emissions in internal combustion engine applications. It is used worldwide by leading IC engine development organisations and fuel companies. The software is developed, maintained and supported by CMCL Innovations, Cambridge, U.K.

Chemical reaction models transform physical knowledge into a mathematical formulation that can be utilized in computational simulation of practical problems in chemical engineering. Computer simulation provides the flexibility to study chemical processes under a wide range of conditions. Modeling of a chemical reaction involves solving conservation equations describing convection, diffusion, and reaction source for each component species.

Donna Blackmond is an American chemical engineer and the John C. Martin Endowed Chair in Chemistry at Scripps Research in La Jolla, CA. Her research focuses on prebiotic chemistry, the origin of biological homochirality, and kinetics and mechanisms of asymmetric catalytic reactions. Notable works include the development of Reaction Progress Kinetic Analysis (RPKA), analysis of non-linear effects of catalyst enantiopurity, biological homochirality and amino acid behavior.

Akkihebbal Ramaiah (Ravi) Ravishankara ForMemRS FAAAS FRSC is a scientist specializing in Chemistry and Atmospheric Sciences, and University Distinguished Professor in the Departments of Chemistry and Atmospheric Sciences at Colorado State University, Fort Collins.

References

  1. Daly, D. and Nag, P., "Combustion Modeling of Soot Reduction in Diesel and Alternate Fuels using CHEMKIN®," SAE Technical Paper 2001-01-1239, 2001, doi : 10.4271/2001-01-1239.
  2. Glarborg, Peter; Miller, James A.; Kee, Robert J. (1986). "Kinetic modeling and sensitivity analysis of nitrogen oxide formation in well-stirred reactors". Combustion and Flame. 65 (2): 177–202. doi:10.1016/0010-2180(86)90018-0.
  3. Brady, BB; Martin, LR (1995). "Use of SURFACE CHEMKIN to model multiphase atmospheric chemistry: Application to nitrogen tetroxide spills". Atmospheric Environment. 29 (6): 715–726. doi:10.1016/1352-2310(94)00304-4.
  4. Quickie: ANSYS to acquire Reaction Design http://schnitgercorp.com/2013/12/04/quickie-ansys-acquire-reaction-design/