Home > Resources > Whitepapers > Computing multi-species chemical equilibrium with an algorithm based on the reactionextents

Computing multi-species chemical equilibrium with an algorithm based on the reactionextents

June 7, 2019

A mathematical model for the solution of a set of chemical equilibrium equations in a multi-species and multiphase chemical system is described. The computer-aid solution of model is achieved by means of a Newton-Raphson method enhanced with a line-search scheme, which deals with the non-negative constrains. The residual function, representing the distance to the equilibrium, is defined from the chemical potential (or Gibbs energy) of the chemical system. Local minimums are potentially avoided by the prioritization of the aqueous reactions with respect to the heterogeneous reactions. The formation and release of gas bubbles is taken into account in the model, limiting the concentration of volatile aqueous species to a maximum value, given by the gas solubility constant. The reaction extents are used as state variables for the numerical method. As a result, the accepted solution satisfies the charge and mass balance equations and the model is fully compatible with general reactive transport models. Keywords: Chemical equilibrium, Speciation, Reaction extent, Reactive transport

I'm For Real

Enter your details once to access all our information and resources

Spotlight

Al Ghaith Industries

Al Ghaith Group of companies, a well known group in UAE with a diversified field of businesses started Al Ghaith Industries in ICAD 1Musaffah Abu Dhabi with their first manufacturing unit of PVD Salt in the year 2006. The vision to grow as a manufacturer of Chemical was a dream comes true when our experts worked of the project for manufacturing Chlor Alkali Products turned into a reality and our Chlor Alkali Plant was commissioned in October 2015.

OTHER WHITEPAPERS
news image

PLASTIC FOR PROFIT

whitePaper | July 12, 2021

The author wishes to thank Willie Wilson for his advice and support with stakeholder mapping throughout the project, Linh Tran Phuong Dang for helping with research and data collection, and many individuals and organizations that have shared their knowledge, including INTERPOL’s Pollution Crime Working Group; the environmental agencies of the United Kingdom, Zambia, Ghana and South Africa; the Environment and Natural Resources Division at the United States Department of Justice;

Read More
news image

Digital Lifecycle Excellence in the Energy & Utilities Industry

whitePaper | July 12, 2021

Learn how to apply physical and digital assets to deliver top performance across all categories. Today, modern energy and utility companies are faced with the complex task of getting more value from their physical assets and supporting data to improve efficiency and reduce costs. Using a digital lifecycle excellence approach to organize and consolidate that data will provide opportunities to increase competitiveness across your organization.

Read More
news image

Precise and Errorfree Radiometric Measurements

whitePaper | June 1, 2021

Do you want to operate radiometric measurements with minimal uncertainties to allow optimum performance of your process? Minimize error sources, so that difficult level, density & bulk flow measurement tasks achieve highest accuracy & reproducibility

Read More
news image

Optimising chemistry performance through heterogeneous catalyst design

whitePaper | December 5, 2022

Chemical catalysis by platinum group metal (PGM) based materials is an essential synthetic technology for the fine chemical industry. Catalysis enables the acceleration of the reaction rate using a substance that itself is not consumed.

Read More
news image

Validation of Titration Methods

whitePaper | September 8, 2022

The quality of your product depends on the analyses performed in quality control. That is why you rely on first-rate analytical instruments for the most accurate and precise results, and product quality

Read More
news image

Implementing Plastic and Polymer Composite Lightweighting Solutions to Meet 2025 Corporate Average Fuel Economy Standards

whitePaper | May 22, 2022

Since the Energy Policy and Conservation Act of 1975, the National Highway Traffic Safety Administration (NHTSA) has been mandated by Congress to regulate fuel economy standards of automobiles to strategically boost our nation’s economy, improve energy

Read More

PLASTIC FOR PROFIT

whitePaper | July 12, 2021

The author wishes to thank Willie Wilson for his advice and support with stakeholder mapping throughout the project, Linh Tran Phuong Dang for helping with research and data collection, and many individuals and organizations that have shared their knowledge, including INTERPOL’s Pollution Crime Working Group; the environmental agencies of the United Kingdom, Zambia, Ghana and South Africa; the Environment and Natural Resources Division at the United States Department of Justice;

Read More

Digital Lifecycle Excellence in the Energy & Utilities Industry

whitePaper | July 12, 2021

Learn how to apply physical and digital assets to deliver top performance across all categories. Today, modern energy and utility companies are faced with the complex task of getting more value from their physical assets and supporting data to improve efficiency and reduce costs. Using a digital lifecycle excellence approach to organize and consolidate that data will provide opportunities to increase competitiveness across your organization.

Read More

Precise and Errorfree Radiometric Measurements

whitePaper | June 1, 2021

Do you want to operate radiometric measurements with minimal uncertainties to allow optimum performance of your process? Minimize error sources, so that difficult level, density & bulk flow measurement tasks achieve highest accuracy & reproducibility

Read More

Optimising chemistry performance through heterogeneous catalyst design

whitePaper | December 5, 2022

Chemical catalysis by platinum group metal (PGM) based materials is an essential synthetic technology for the fine chemical industry. Catalysis enables the acceleration of the reaction rate using a substance that itself is not consumed.

Read More

Validation of Titration Methods

whitePaper | September 8, 2022

The quality of your product depends on the analyses performed in quality control. That is why you rely on
first-rate analytical instruments for the most accurate and precise results, and product quality

Read More

Implementing Plastic and Polymer Composite Lightweighting Solutions to Meet 2025 Corporate Average Fuel Economy Standards

whitePaper | May 22, 2022

Since the Energy Policy and Conservation Act of 1975, the National Highway Traffic Safety Administration (NHTSA) has been mandated by Congress to regulate fuel economy
standards of automobiles to strategically boost our nation’s economy, improve energy

Read More
More Whitepapers

Spotlight

Al Ghaith Industries

Al Ghaith Group of companies, a well known group in UAE with a diversified field of businesses started Al Ghaith Industries in ICAD 1Musaffah Abu Dhabi with their first manufacturing unit of PVD Salt in the year 2006. The vision to grow as a manufacturer of Chemical was a dream comes true when our experts worked of the project for manufacturing Chlor Alkali Products turned into a reality and our Chlor Alkali Plant was commissioned in October 2015.

Events

Polymers for Sustainable Future 2024

Conference