Combustion Cyberinfrastructure

Categories:

Current Research

Description

Details

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CloudFlame Overview

CloudFlame is a cloud-based cyberinfrastructure for managing combustion research and enabling collaboration. It consists of a joint cloud venture with PrIMe and an independently hosted cloud to provide access to open-source simulations, a digitized data warehouse, and various fuel design tools [1-3].

When employed by researchers at the Clean Combustion Research Center at King Abdullah University of Science & Technology and its collaborating partners, the system resulted in significantly improved flexibility and portability of kinetics data and increased efficiency, scalability, and accessibility to computational resources.

CloudFlame presents a new and exciting paradigm for collaboration in combustion and kinetics research that will enable future advances in computational chemistry, kinetic model development, experimental data management, uncertainty quantification, and reactive flow simulation.

Simulations

CloudFlame equips the user with an array of tools, which perform diverse and intricate computations. These include flame speed calculations, ignition delay calculations, and simulations of plug flow reactors, counterflow diffusion flames, and perfectly stirred reactors. These computations provide valuable data to engine designers for analyzing the combustion kinetics of various fuels.

These tools are developed using open source frameworks, which make them freely available and may be redistributed and modified. As a result, there are no licensing costs for the simulation features that CloudFlame provides. These frameworks include Cantera and OpenSMOKE++ for performing different simulations.

Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. OpenSMOKE ++ is a general framework for numerical simulations of reacting systems with detailed kinetic mechanisms, including thousands of chemical species and reactions.

CloudFlame’s remote solution extends the well-established PriMe architecture to enhance the experience of current PriMe users with access to various well-developed simulation apps. User can choose CloudFlame modules in PrIME to perform ignition delay and flame speed calculations.

Currently, the team is developing kinetic mechanism reduction tools and HCCI engine simulations to be included in CloudFlame.

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Visualization Tool

When it comes to analyzing and understanding data sets, it may be very cumbersome to look at spreadsheets and try to interpret the data. As a result, visualization is an incredibly versatile way to give depth and meaning to data sets.

In CloudFlame, we are currently in the process of developing a cloud based visualization application that will allow a user to input data parameters, request a simulation to run, and then have access to a loadable web visualization.

When the user inputs their parameters, a simulation will be run based on the input values, and when the simulation finishes, the user profile will be updated with the simulation results.
Afterwards, the user can go onto the visualization page and load their visualization. The visualization tool allows manipulation of what dimension is being rendered (i.e, temperature, velocity, pressure, etc.), as well as the speed of the visualization and the ability to look at individual frames of the simulation.

As a result, this visualization software gives access to many different combustion related simulations to allow scientists, teachers and the entire research community to better understand the data they receive from tests and experiments.

CC2 Thermodynamic Tools

The module introduces a set of web based tools to calculate thermodynamics data using Benson’s group additivity method. [4]. Calculations mainly include entropy, enthalpy and heat capacity at different temperatures. The system gives a flexibility to add as many radicals as the user needs; these radicals are calculated based on the parent molecule, as well as the selected Bond Dissociation group (BDE group). It also allows the user to generate new species, save the results under his account, and generate a NASA polynomial fit. User can also add the generated NASA polynomial fit to a mechanism file under the user’s account, so that they can download the data as CHEMKIN thermodynamic input file (*.dat).

An important feature is that the researchers can upload their own group databases and can select which database to use in calculations.

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Fuel Design Tools (FDT)

This module provides a set of tools to enable users to formulate fuel mixtures with desired properties,

It currently includes two applications:

FDT

The FDT is a software package to facilitate surrogate fuel formulations and design fuels with predetermined properties. It allows surrogate fuel formulation for various fuels comprising of 3, 4, 5 or 6 species with multiple matching physical and chemical kinetic parameters. [5]

The tool works with nonlinear multivariable optimization and arrives at the best composition utilizing an iterative approach. Once the iterations are finished the output file is saved under user’s account.

Octane Number Calculator

The calculator provides a set of methods to calculate RON and MON values. It gives the user different options including linear and non-linear calculation methods that are published and scientifically recognized.

It displays a front-end table that lists surrogate fuel properties. User can input any mixture based on volume percentage and/or mole percentage, then choose the calculation method(s). Afterwards, a result page shows the entered mixture ratios of fuels and the resulting RON and MON for each method.

Acknowledgment

CloudFlame is developed by the Clean Combustion Research Center with funding from KAUST and Saudi Aramco under the FUELCOM program. This cyberinfrastructure is developed together with the Process Informatics Model (PrIMe) portal. Collaborators include University of California Berkeley, National University of Ireland Galway, Lawrence Livermore National Laboratory, and University of Zagreb.

References

[1] G. Goteng, N. Nettyam, S.M. Sarathy. "CloudFlame: Cyberinfrastructure for Combustion Research", IEEE, China, 2013.

[2] G.L. Goteng, M. Speight, N. Nettyam, A. Farooq, M. Frenklach, S.M. Sarathy. "A Hybrid Cloud System for Combustion Kinetics Simulation", 23rd International Symposium on Gas Kinetics and Related Phenomena, Hungary, 2014.

[3] Zachary Reyno-Chiasson, Naveena Nettyam, Gokop L. Goteng, Matthew Speight,Bok Jik Lee, Sathya Baskaran, Jim Oreluk, Aamir Farooq, Hong G. Im, Michael Frenklach, S. Mani Sarathy. "CloudFlame and PrIMe: accelerating combustion research in the cloud". 9th International Conference on Chemical Kinetics, Ghent, Belgium, 2015.

[4] S.W. Benson, J.H. Buss “Additivity rules for the estimation of molecular properties. Thermodynamic properties” J. Chem. Phys., 29 (1958), pp. 546–572

[5] Ahfaz Ahmed, Gokop Goteng, Vijai S.B. Shankar, Khalid Al-Qurashi, William L. Roberts, S. Mani Sarathy "A computational methodology for formulating gasoline surrogate fuels with accurate physical and chemical kinetic properties." Fuel 143: 290-300.