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Author:Baarman, Lars
Title:Termokemiallisen tasapainon laskemisesta
Computing the thermochemical balance
Publication type:Master's thesis
Publication year:2010
Pages:66      Language:   fin
Department/School:Informaatio- ja luonnontieteiden tiedekunta
Main subject:Sovellettu matematiikka   (Mat-2)
Supervisor:Ehtamo, Harri
Instructor:Hakula, Harri
OEVS:
Electronic archive copy is available via Aalto Thesis Database.
Instructions

Reading digital theses in the closed network of the Aalto University Harald Herlin Learning Centre

In the closed network of Learning Centre you can read digital and digitized theses not available in the open network.

The Learning Centre contact details and opening hours: https://learningcentre.aalto.fi/en/harald-herlin-learning-centre/

You can read theses on the Learning Centre customer computers, which are available on all floors.

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    Aalto Thesis Database

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Reading the thesis

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Location:P1 Ark Aalto  23   | Archive
Keywords:Gibbs energy
thermochemistry
thermochemical balance
optimization
interior point method
Gibbsin energia
termokemia
termokemiallinen tasapaino
optimointi
sisäpistemenetelmä
Abstract (eng): The objective of this thesis is to present a new optimization algorithm for calculating the thermo chemical balance in Outotec's HSC-Chemistry -software.
The thesis includes the presentation; further development and implementation, as well as testing of an interior point method.
The results of the algorithm are compared to the ones of the earlier algorithm, and the suitability of the method is evaluated.

The aim is to acquire a more robust optimization method, as the earlier algorithm is not reliable enough.

The thermo chemical potential is obtained by minimizing Gibbs energy.
The optimization method is a primal-dual interior point method that is further developed to fit the problem at hand.

The new method is tested on 1901 problems that are found in 38 files given by Outotec.
In the testing all the given optimization problems are solved, when the preceding method is unable to solve almost 300 of the same problems.
In addition it is noticed that there are a huge number of problems to which both methods give a solution, although they differ substantiality.
In all of these cases the new developed method offers the better solution.

The applicability of the developed algorithm is evaluated and in conclusions the developed algorithm is better and it is recommended to implement it into the commercial software.
There are however a few proposals of further development and suggestions about the incorporation into the HSC-Chemistry -module.
Abstract (fin): Tässä diplomityössä esitellään uutta optimointialgoritmia Outotecin HSC-Chemistry -ohjelmiston kemiallisen tasapainon moduuliin.
Työhön kuuluu sisäpistealgoritmin esittelyn, edelleenkehittämisen ja implementaation lisäksi algoritmin testaus, tulosten vertailu aikaisemman menetelmän tuloksiin sekä algoritmin soveltuvuuden arviointi.

Tavoitteena on robustimman menetelmän kehittäminen.
Aikaisempi menetelmä ei ollut tarpeeksi toimintavarma, muun muassa rajoitusmatriisin mahdollisen vajaarangisuudesta johtuen.

Aineseoksen kemiallinen tasapaino ratkaistaan minimoimalla Gibbsin energia.
Optimointimenetelmänä tässä on käytetty primaali-duaali-sisäpistemenetelmää, jota on muokattu ongelmaan soveltuvaksi.

Uutta menetelmää testataan työssä 38 annetulla esimerkkitiedostolla, joissa on yhteensä 1901 optimointiongelmaa.
Lopuksi arvioidaan kehitetyn algoritmin soveltuvuutta uudeksi laskentamenetelmäksi ohjelmistoon.

Testauksessa saatiin ratkaisu kaikkiin optimointiongelmiin, vaikka aikaisempi menetelmä epäonnistui melkein kolmensadan ongelman ratkaisemisessa.
Projektissa ilmeni myös monta ongelmaa, joihin aikaisemman menetelmän ratkaisu oli huonompi kuin uuden menetelmän - joskus jopa huomattavan paljon.
Näin ollen voidaan todeta, että tavoite saavutettiin.

Johtopäätös onkin, että kehitetty laskentamenetelmä on aikaisempaa parempi, ja siihen vaihtaminen on kannattavaa.
Kohdassa "Johtopäätökset" on myös mainittu joitakin kohtia, joiden osalta uutta menetelmää vielä voisi kehittää.
Siinä on lisäksi muutama ehdotus algoritmin ja ohjelmiston moduulin yhdistämisvaiheeseen.
ED:2010-11-15
INSSI record number: 41301
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