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A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure.

Record Type:	Electronic resources : Monograph/item
Title/Author:	A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure./
Author:	Jamali, Arash.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
Description:	76 p.
Notes:	Source: Dissertations Abstracts International, Volume: 82-11, Section: B.
Contained By:	Dissertations Abstracts International82-11B.
Subject:	Computational chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28265218
ISBN:	9798738630491

A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure.
Jamali, Arash.

A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 76 p.

Source: Dissertations Abstracts International, Volume: 82-11, Section: B.

Thesis (Ph.D.)--Michigan Technological University, 2021.

This item must not be sold to any third party vendors.

A reliable multi-component surrogate fuel model needs to be able to represent both physical properties and chemical kinetics of a real fuel. However, enhancing the fidelity of a model with detailed description of physical and chemical behavior of all fuel components found in real fuels is limited by the prohibitive computational load to calculate the combustion chemistry of the fuel. Hence, it is desirable to achieve computational efficiency by reducing the number of chemical surrogates at the minimum expense of prediction accuracy. The objective of this work is to develop a model that can simulate the oxidation of multi-component fuels by representing the ignition characteristics of physical surrogate components with fewer chemical surrogates and achieve both computational efficiency and prediction accuracy. The main advantage of the model, called the Reactivity-Adjustment (ReAd) combustion model, is to accurately predict the reactivity of the physical surrogate components that the reaction mechanisms of which are not included in the reaction kinetics model employed in the simulation. The reactivity variation of local mixtures with different compositions is modeled by adjusting the reaction rate constants of selected control-reactions in the reaction mechanism of the representative chemical surrogates. An initial version of the model has been developed employing a single chemical surrogate to represent the combustion of diesel fuel which is modeled as multiple surrogate components to capture the physical properties of the real fuel. The model was extended to consider two more chemical surrogate components to represent the ignition characteristics of other chemical families than n-alkanes. This enabled to avoid the excessive adjustment of reaction rate constants that were necessary when a single chemical surrogate is used to represent the oxidation kinetics of entire multi-component fuels. The model was extensively tested for simulating oxidation processes of many fuels with a variety of fuel reactivity and in various combustion regimes. The results demonstrated that excellent accuracy of the ignition/combustion prediction was achieved while ensuring computational efficiency.

ISBN: 9798738630491Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Combustion model

A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure.
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100 1 $a Jamali, Arash. $3 3680397
245 1 0 $a A Combustion Model for Multi-Component Fuels Based on Relative Reactivity and Molecular Structure.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2021
300 $a 76 p.
500 $a Source: Dissertations Abstracts International, Volume: 82-11, Section: B.
500 $a Advisor: Ra, Youngchul.
502 $a Thesis (Ph.D.)--Michigan Technological University, 2021.
506 $a This item must not be sold to any third party vendors.
520 $a A reliable multi-component surrogate fuel model needs to be able to represent both physical properties and chemical kinetics of a real fuel. However, enhancing the fidelity of a model with detailed description of physical and chemical behavior of all fuel components found in real fuels is limited by the prohibitive computational load to calculate the combustion chemistry of the fuel. Hence, it is desirable to achieve computational efficiency by reducing the number of chemical surrogates at the minimum expense of prediction accuracy. The objective of this work is to develop a model that can simulate the oxidation of multi-component fuels by representing the ignition characteristics of physical surrogate components with fewer chemical surrogates and achieve both computational efficiency and prediction accuracy. The main advantage of the model, called the Reactivity-Adjustment (ReAd) combustion model, is to accurately predict the reactivity of the physical surrogate components that the reaction mechanisms of which are not included in the reaction kinetics model employed in the simulation. The reactivity variation of local mixtures with different compositions is modeled by adjusting the reaction rate constants of selected control-reactions in the reaction mechanism of the representative chemical surrogates. An initial version of the model has been developed employing a single chemical surrogate to represent the combustion of diesel fuel which is modeled as multiple surrogate components to capture the physical properties of the real fuel. The model was extended to consider two more chemical surrogate components to represent the ignition characteristics of other chemical families than n-alkanes. This enabled to avoid the excessive adjustment of reaction rate constants that were necessary when a single chemical surrogate is used to represent the oxidation kinetics of entire multi-component fuels. The model was extensively tested for simulating oxidation processes of many fuels with a variety of fuel reactivity and in various combustion regimes. The results demonstrated that excellent accuracy of the ignition/combustion prediction was achieved while ensuring computational efficiency.
590 $a School code: 0129.
650 4 $a Computational chemistry. $3 3350019
650 4 $a Energy. $3 876794
650 4 $a Mechanical engineering. $3 649730
653 $a Combustion model
653 $a Diesel
653 $a Engine
653 $a Internal combustion engine
653 $a Multi-component fuel
653 $a Relative reactivity
653 $a Oxidation of multi-component fuels
653 $a Ignition characteristics
653 $a Physical surrogate components
653 $a Chemical surrogates
653 $a Reaction kinetics
653 $a Simulated oxidation
653 $a Fuel reactivity
690 $a 0219
690 $a 0791
690 $a 0548
710 2 $a Michigan Technological University. $b Mechanical Engineering-Engineering Mechanics. $3 1043627
773 0 $t Dissertations Abstracts International $g 82-11B.
790 $a 0129
791 $a Ph.D.
792 $a 2021
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28265218