The Geochemist's Workbench (GWB) is an integrated set of interactive

software Software consists of computer programs that instruct the Execution (computing), execution of a computer. Software also includes design documents and specifications. The history of software is closely tied to the development of digital comput ...

tools for solving a range of problems in aqueous

chemistry Chemistry is the scientific study of the properties and behavior of matter. It is a physical science within the natural sciences that studies the chemical elements that make up matter and chemical compound, compounds made of atoms, molecules a ...

. The graphical user interface simplifies the use of the geochemical code.

History

The GWB package was originally developed at the Department of

Geology Geology (). is a branch of natural science concerned with the Earth and other astronomical objects, the rocks of which they are composed, and the processes by which they change over time. Modern geology significantly overlaps all other Earth ...

of the

University of Illinois at Urbana-Champaign The University of Illinois Urbana-Champaign (UIUC, U of I, Illinois, or University of Illinois) is a public land-grant research university in the Champaign–Urbana metropolitan area, Illinois, United States. Established in 1867, it is the f ...

over a period of more than twenty years,Bethke, C.M., B. Farrell, and M. Sharifi, 2021, ''The Geochemist’s Workbench® Release 15 (five volumes)''. https://www.gwb.com/documentation.php under the sponsorship initially of a consortium of companies and government laboratories, and later through license fees paid by a community of users. In 2011, the GWB development team moved to the

Research Park The following is a list of science park, technology parks and biomedical parks of the world, organized by continent. Asia China Mainland China * Shanghai Pudong Software Park (Shanghai) * Zhangjiang Hi-Tech Park (''aka'' Zhangjiang Drug ...

at the University of Illinois, and subsequently off campus in Champaign, IL, where they operate as an independent company named Aqueous Solutions LLC. Since its release, many thousands of licensed copies have been installed in more than 90 countries. In 2014, a free Student Edition of the software was released, and was later expanded in 2021 to a Community Edition free to all aqueous chemists.Community Edition website http://community.gwb.com An early version of the software was one of the first applications of parallel vector computing, the predecessor to today's

multi-core processor A multi-core processor (MCP) is a microprocessor on a single integrated circuit (IC) with two or more separate central processing units (CPUs), called ''cores'' to emphasize their multiplicity (for example, ''dual-core'' or ''quad-core''). Ea ...

s, to geological research. The current release is multithreaded, and as such retains features of the early parallel vector architecture.

Overview

The GWB is an integrated geochemical modeling package used for balancing

chemical reactions A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. When chemical reactions occur, the atoms are rearranged and the reaction is accompanied by an energy change as new products ...

, calculating stability diagrams and the

equilibrium Equilibrium may refer to: Film and television * ''Equilibrium'' (film), a 2002 science fiction film * '' The Story of Three Loves'', also known as ''Equilibrium'', a 1953 romantic anthology film * "Equilibrium" (''seaQuest 2032'') * ''Equilibr ...

states of natural waters, tracing reaction processes, modeling reactive transport, plotting the results of these calculations, and storing the related data. The Workbench, designed for personal computers running

Microsoft Windows Windows is a Product lining, product line of Proprietary software, proprietary graphical user interface, graphical operating systems developed and marketed by Microsoft. It is grouped into families and subfamilies that cater to particular sec ...

, is distributed commercially in three packages: GWB Professional, Standard, and Essentials, as well as in the free GWB Community Edition. GWB reads datasets of

thermodynamic Thermodynamics is a branch of physics that deals with heat, work, and temperature, and their relation to energy, entropy, and the physical properties of matter and radiation. The behavior of these quantities is governed by the four laws of th ...

equilibrium constants (most commonly compiled from 0 to 300 °C along the steam saturation curve) with which it can calculate chemical equilibria. Thermodynamic datasets from other popular programs like PHREEQC,Parkhurst, D.L., 1995, User's Guide to PHREEQC, a computer model for speciation, reaction-path, advective-transport and inverse geochemical calculations. US Geological Survey Water-Resources Investigations Report 95-4227.Parkhurst, D.L. and C.A.J. Appelo, 1999, User's Guide to PHREEQC (version 2), a computer program for speciation, batch-reaction, one-dimensional transport and inverse geochemical calculations. US Geological Survey Water-Resources Investigations Report 99-4259. PHRQPITZ, WATEQ4F,Ball, J.W. and D.K. Nordstrom, 1991, User's manual for WATEQ4F, with revised thermodynamic data base and test cases for calculating speciation of major, trace, and redox elements in natural waters. US Geological Survey Open File Report 91-183. and Visual MINTEQhem.bredband.net/b108693/-VisualMINTEQ_references.pdf have been formatted for the GWB, enabling comparison and validation of the different codes. The programs K2GWB, DBCreate, and logKcalc were written to generate thermodynamic data for GWB under pressures and temperatures beyond the limits of the default datasets. The GWB can couple chemical reaction with hydrologic transport to produce simulations known as reactive transport models. GWB can calculate flow fields dynamically, or import flow fields as numeric data or calculated directly from the

USGS The United States Geological Survey (USGS), founded as the Geological Survey, is an government agency, agency of the United States Department of the Interior, U.S. Department of the Interior whose work spans the disciplines of biology, geograp ...

hydrologic flow code MODFLOW.

Uses in science and industry

Geochemists working in the field, office, lab, or classroom store their analyses, calculate the distribution of chemical mass, create plots and diagrams, evaluate their experiments, and solve real-world problems. The software is used by environmental chemists,

engineers Engineers, as practitioners of engineering, are professionals who invent, design, build, maintain and test machines, complex systems, structures, gadgets and materials. They aim to fulfill functional objectives and requirements while consider ...

, microbiologists, and remediators to gain quantitative understanding of the chemical and microbiological reactions which control the fate and mobility of contaminants in the biosphere. With this knowledge, they can develop predictive models of contaminant fate and transport, and test the effectiveness of costly remediation schemes before implementing them in the field. Within the energy industry,

petroleum engineers Petroleum engineering is a field of engineering concerned with the activities related to the production of hydrocarbons, which can be either crude oil or natural gas or both. Exploration and production are deemed to fall within the ''upstrea ...

, mining geologists, environmental geochemists and

geothermal energy Geothermal energy is thermal energy extracted from the crust (geology), crust. It combines energy from the formation of the planet and from radioactive decay. Geothermal energy has been exploited as a source of heat and/or electric power for m ...

developers use the software to search for resources, optimize recovery, and manage wastes, all while using safe and environmentally friendly practices. Geoscientists manage the side effects of energy production in

carbon sequestration Carbon sequestration is the process of storing carbon in a carbon pool. It plays a crucial role in Climate change mitigation, limiting climate change by reducing the amount of Carbon dioxide in Earth's atmosphere, carbon dioxide in the atmosphe ...

projects and in the design of nuclear waste repositories.

Uses in education

Hundreds of scholarly articles cite or use GWB and several textbooks apply the software to solve common problems in environmental

protection Protection is any measure taken to guard something against damage caused by outside forces. Protection can be provided to physical objects, including organisms, to systems, and to intangible things like civil and political rights. Although ...

and remediation, the

petroleum industry The petroleum industry, also known as the oil industry, includes the global processes of hydrocarbon exploration, exploration, extraction of petroleum, extraction, oil refinery, refining, Petroleum transport, transportation (often by oil tankers ...

, and

economic geology Economic geology is concerned with earth materials that can be used for economic and industrial purposes. These materials include precious and base metals, nonmetallic minerals and dimension stone, construction-grade stone. Economic geology is a ...

.Bethke, C.M., 2008, ''Geochemical and Biogeochemical Reaction Modeling''. Cambridge University Press, 547 pp.Zhu, C. and G. Anderson, 2002, ''Environmental Applications of Geochemical Modeling''. Cambridge University Press, 300 pp.

Geochemistry Geochemistry is the science that uses the tools and principles of chemistry to explain the mechanisms behind major geological systems such as the Earth's crust and its oceans. The realm of geochemistry extends beyond the Earth, encompassing the e ...

students can save time performing routine but tedious tasks that are easily accomplished with the software. Instead of balancing chemical reactions and constructing Eh-pH diagrams by hand, for example, students can spend time exploring advanced topics like multi-component equilibrium, kinetic theory, or reactive transport. A free download of The Geochemist's Workbench Community Edition is available from the developer's website.

References

External links