Chemistry Simulation For More Efficient Designs

CHEMKIN® — the gold standard simulation software for complex chemical processesAt its most fundamental level, CHEMKIN software enables the simulation of complex chemical reactions. With the advanced capabilities now avail-able, sophisticated Design-of-Experiments (DoE) can be created to para-metrically explore potential design solutions well before costly hardware is built.

CHEMKIN evolved from its origin as a Sandia National Laboratory com-bustion kinetics code (Chemkin II) into today’s commercial-quality soft-ware suite with a user-friendly interface, industry-leading Time-to-Solution performance, and unparalleled accuracy. CHEMKIN models have been ex-tensively validated over several decades and frequently cited in technical peer-reviewed journals.

Reaction Design offers a family of CHEMKIN products to meet a hierarchy of requirements. CHEMKIN-PRO™ is specifically designed for chemical kinetics simulations requiring complex reaction mechanisms. CHEMKIN PRO’s advanced solvers and full feature set support the rapid and accurate development of models for specific applications. Reaction Workbench is an extension to CHEMKIN-PRO that offers fuel formulation and automated mechanism-reduction capabilities specifically created for fuel-combustion engineers and scientists. For the simulation of less complex systems, CHEMKIN provides industry-leading simulation technology at an afford-able price. CHEMKIN-CFD™ extends the power of CHEMKIN to Computa-tional Fluid Dynamics (CFD) and enables the introduction of more accurate chemistry into reacting, fluid-flow simulations.

Understanding and predicting the effects of chemistry in a system is key to developing competitive products in transportation, energy and materials processing applications. As gas turbine, boiler and piston engine designers strive to meet low-emissions regulations with ever widening fuel flexibility requirements, they must also maintain, or even improve, their system’s performance. Similarly, designing high throughput materials and chemical pro-cesses with high yield and high quality must be done with minimal by-product or waste. Re-lying on testing alone for accurate performance validation is prohibitive, given today’s complex designs and shortened design cycles. Effective simulation of the underlying detailed chemis-try is often critical for cost-effective design of systems with reduced pollutant emissions.

Multi-Zone Engine Model

Simulation Speed-Up of CHEMKIN-PRO vs. CHEMKIN

Visualize reactions with the Reaction Path Analyzer

CHEMKIN-PRO — Fast, accurate chemistry for power usersIncorporating advanced functionality and the latest analytical algorithms and methods, CHEMKIN-PRO delivers the ultimate in speed, accuracy and solution robustness.

Discover accurate solutions, in a fraction of the timeFor complex models with large mechanisms, core solver enhancements incorporated into CHEMKIN-PRO cut simulation times from days to hours, or hours to minutes. CHEMKIN-PRO is over 100 times faster than previous versions of CHEMKIN for demanding applications.

See a whole new viewTo help you gain key insights into kinetics dependencies, CHEMKIN-PRO includes the Reaction Path Analyzer. Employing an interactive visual dis-play, the Reaction Path Analyzer provides a clear view of dominant reaction paths, facilitating mechanism development and reduction.

Use reactor networks to model complex flow-fieldsEnabling the most efficient prediction of emissions with detailed chemis-try, Equivalent Reactor Networks allow simulation of real world combustors, burners and chemical reactors.

Gain better understanding of low emissions combustion stabilityThe CHEMKIN-PRO Extinction Model accomplishes fast, accurate calcula-tions of the extinction strain rate used to determine a system’s combustion stability. This is important in premixed low-NOx combustion systems.

Understand and predict particle formationThe innovative Particle Tracking feature of CHEMKIN-PRO follows particle inception, growth, aggregation and oxidation. Two separate tracking ap-proaches allow the prediction of average particle size and number density and/or detailed information on the particle-size distribution, which can be used to predict soot emissions or to optimize particle production.

Easily create CFD flamelet tables with speed and accuracyMany combustion system developers use combustion models that depend on flamelet table lookups in their CFD simulations. CHEMKIN-PRO pro-vides a robust and fast method to create these flamelet tables for input into CFD models.

Explore how input uncertainties affect simulation resultsEnhance the robustness of simulation results with the ability to calculate error bars based on user-defined input accuracy ranges.

Analyze with the Multi-Zone Engine Model for piston enginesCHEMKIN-PRO’s Multi-Zone Engine Model simplifies and optimizes the analysis of key combustion effects, including ignition, NOx, CO, HC and soot emissions for Homogeneous Charge Compression Ignition engines.

CHEMKIN — Industry-leading technology in an affordable, flexible and easy-to-use solutionFor designers who do not require the computational speed or advanced features of CHEMKIN-PRO, Reaction Design offers CHEMKIN as an eco-nomical alternative. Up to 6x faster than Chemkin-II, CHEMKIN is a robust and mature chemistry simulation tool that has been widely used for an impressive range of applications. CHEMKIN is a cost effective solution for simulation projects employing small or reduced reaction mechanisms and requiring basic reactor models.

Reaction Workbench — Automation and accuracy for fuel surrogate formulation and mechanism reductionUsing the right fuel model for the job is critical to getting the right an-swers in an optimal amount of time. Reaction Workbench is an extension to CHEMKIN-PRO that enables the creation of optimal surrogate fuel blend models to match both the physical and chemical properties of the fuel. Master mechanisms can be automatically blended from component mech-anisms, or sub-mechanisms can be extracted, using Reaction Workbench’s Mechanism Utilities. For mechanism reduction, Reaction Workbench al-lows full user control over the automated process. Users select the specific simulation targets of interest (e.g., flame speed, ignition delay, NOx, soot, etc.) and the maximum allowable error for each target. Reaction Work-bench automates application of a series of mechanism reduction tech-niques to meet those simulation objectives. The result is a mechanism that is optimum for the job and a direct measure of the reduced mechanism’s accuracy relative to the original.

CHEMKIN-CFD — Detailed kinetics meets CFDTo solve complex chemical kinetics CFD cases in codes such as ANSYS FLUENT® with speed and accuracy, Reaction Design enables detailed ki-netics modeling through its CHEMKIN-CFD software package. Using its applications programming interface (API), CHEMKIN-CFD can be coupled with many commercial or proprietary CFD software programs.

About Reaction DesignReaction Design empowers transportation manufacturers and energy com-panies to achieve their performance and efficiency goals with comprehen-sive, easy-to-use software simulation tools, chemistry models and consult-ing services. Reaction Design is the exclusive developer and distributor of CHEMKIN and CHEMKIN-PRO software — the gold standard for modeling and simulating gas-phase and surface chemistry. The FORTÉ CFD Package delivers accurate simulation of combustion in IC engines. For the auto-matic generation of reactor networks from CFD solutions for emissions and combustion stability simulations, Reaction Design provides the ENERGICO Simulation Package. Reaction Design also offers the CHEMKIN-CFD soft-ware package which extends the capabilities of 3rd-party CFD programs. Reaction Design’s world-class engineers, chemists and programmers have expertise spanning multi-scale engineering from the molecule to the engine.

To help you solve your most complex chemical design challenges, email info@reactiondesign.com or visit www.reactiondesign.com.

©2013 Reaction Design and CHEMKIN are registered trademarks of Reaction Design.FORTÉ, ENERGICO, CHEMKIN-PRO, CHEMKIN-PRO Reaction Workbench and CHEMKIN-CFD are trademarks of Reaction Design. All other trademarks are the property of their respective owners.

Simulation Speed-Up of CHEMKIN vs. Chemkin II

Gas turbine combustion CFDusing FLUENT® and CHEMKIN-CFD

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