The Geochemist's Workbench（GWB）是最為重要的地球化學模擬軟體，廣泛應用在環境地球化學、油氣地球化學以及礦床地球化學等領域。此軟件是運用電腦來模擬眾多的複雜地球化學反應過程，通過量化模型來了解沉積成岩和熱液變化、開發探明礦床、確定污染物遷移規律、預測礦床和油藏物質演化，等等。
Triple-layer surface complexation
The new generalized electrostatic triple layer model computes surface complexation accounting for a plane of crystallographic surface sites beneath Stern and diffuse layers. The distribution includes notable examples of triple-layer compilations from the literature, ready to run.
Equations in GSS
You can embed your own equations within GSS datasheets to calculate ratios, QA/QC parameters, or secondary functions of your choice.
CD-MUSIC surface chemistry model
A full rendering of the CD-MUSIC model of ion and oxyion reaction with sorbing surfaces, accounting for an arbitrary distribution of electrical charge within each surface complex, ready to go with the USGS database of surface reactions.
New surface chemistry compute engine
All-new numerics power the GWB surface chemistry engine to cut through the toughest problems. The compute engine features adaptive basis swapping, greatly improved convergence, and arbitrary distribution of electical charge.
Cluster versions of X1t, X2t, and ChemPlugin let you simulate reactive transport in parallel on clusters of multicore servers using MPI or hybrid MPI/OpenMP protocols.
Polydentate complexation formalisms
Calculate concentrations of bidentate and polydentate complexes on crystallographic surfaces according to the Davis-Leckie, Hiemstra-van Riemsdijk, Appelo-Postma, and stoichiometric formalisms in the context of any two-layer or three-layer model.
“Stick points” in the GUI have been streamlined to reduce click rate and improve transparency.
High-temperature Pitzer activity coefficients
Support for the THEREDA project's new release, their high-temperature Pitzer thermodynamic database (anticipated April, 2020), along with the LLNL Yucca Mountain database.
Construct competitive, multisite sorption models in terms of single pKa reactions for ion complexation onto initially charged surface sites.
Surface site density
Carry the density of surface sites directly from literature sources in native units: Choose sites/nm2 or mol sites/mol mineral.
The thermodynamic database editor TEdit is carried to the next level with preserved arrangement of entries in author order, drag and drop reaction rearrangement, and more.
Precise temperature expansions
Thermo databases can now carry temperature expansions for log Ks, virial coefficients, and Debye-Huckel parameters as precise six-term polynomials, each of which can be cast within a specific temperature range of validity.
Control species loading
Precisely control which species are loaded from a thermo database by using the “span” feature to specify a qualifying temperature range of validity. This feature is especially useful when comparing runs made at differing temperatures.
Better rendering of the various apps across Windows locales worldwide.
Use by default the Batzle-Wang equation to evaluate fluid density, or revert to the Phillips et al. model.
Users and uses
How can you use The Geochemist's Workbench® in your work? Here are a few examples of how people around the world apply the software:
Geochemists create in minutes diagrams and models that previously might have been calculated laboriously by hand, or computed using less accessible software.
Environmental remediators design, test, and optimize environmental clean-up initiatives costing tens of millions of dollars—before deploying remedies in the field.
Environmental chemists develop quantitative understandings of the mobility and bioavailability of heavy metals in the biosphere, and the persistence of organic contaminants.
Petroleum engineers model scaling in wellbores and reservoirs, reservoir floods, and formation damage; they test the compatibility of fluids before they mix in the formation or wellbore.
Hydrogeologists construct fate and transport models accounting for dual porosity media, bioattenuation, contamination sorption, precipitation, and co-precipitation.
Nuclear engineers create sophisticated models of radionuclide transport to design geologic repositories and remediate legacy contamination.
Geomicrobiologists figure the energy in natural waters available to microbes, how fast bugs respire and ferment, and how they affect their chemical environments.
Mining geologists and engineers design solution mines and heap leach operations; they model the attenuation of acid drainage accounting for mixing, neutralization, sorption, and degassing.
Surface chemists develop equilibrium and kinetic sorption models; they apply them to refine industrial processes and to understand natural phenomena.
Carbon sequestration specialists study how captured carbon dioxide might react with subsurface minerals and engineered materials.
Electrolyte chemists use the package's ion activity models, including the Pitzer equations, to calculate species distributions and evaluate complexation kinetics.
Geothermal energy developers model heat and mass transport; they figure scaling risk in reservoirs, wellbores, and pipes, and predict reactions accompanying fluid mixing.
Geochemical kineticists derive rate models from their experiments and on the computer trace the progress of multiple kinetic reactions, serially or in parallel.
Exploration geologists develop genetic models of ore deposition, and interpret patterns in water composition that may lead to undiscovered resources.
Microbial ecologists use the software to design experimental studies of microbial reaction and growth, derive kinetic rate laws, and solve them alone or in combination.
Experimental geochemists use the package to design laboratory tests that may last months or longer, and to interpret the results of their experiments.
Field geochemists enter analyses into GSS datasheets, then with a few clicks convert units, calculate new parameters, and create specialized plots and diagrams.
Evolutionary biologists have used the package to model the synthesis of organic molecules, to gain insight into the origin of life.
Surface water chemists use the software to account for atmosphere-water exchange, sediment-water transfer, and the effects of biologically mediated reactions.
Medical researchers have traced passage of heavy metals through the mammalian digestive track.
Professors design practical exercises and classroom demonstrations that give their students experience solving real-life problems.
University students accomplish sophisticated calculations without being mired in repetitive detail as they learn about open-system chemistry.
Diagrams, graphs, and plots
You can use The Geochemist's Workbench® to render your data and modeling results in a broad variety of graphical formats. Create a diagram and copy and paste it into your document or illustration program. The GWB is compatible with software in common use, including MS Word, PowerPoint, and Excel, and Adobe Illustrator.
Browse the sections below to see a sampling of graphics generated with the GWB. Click on any diagram for a close-up view, or more information. Go to the movies page to see the results of X2t simulations animated with Xtplot and VSDC Free Video Editor.
If you have installed the GWB software, click on the icon shown underneath each diagram to open the app pre-configured to calculate the diagram shown. (If two or more GWB icons appear, save all files to your desktop, then double-click on the first.)
Cross plots (linear or log)
Kinetic dissolution & precipitation
One variable vs. position
Several variables vs. position
One variable vs. time
GWB 14 Standard
The Standard edition of The Geochemist's Workbench® Release 14 is your choice for spreadsheets, diagrams, and multicomponent reaction modeling. GWB Standard includes all the functionality of GWB Essentials. In addition, you can plot how species distributions change as the result of heating, cooling, and mass transfer; as well, model water-rock interaction, fluid mixing, and isotopic fractionation in reacting systems. GWB Standard integrates kinetic rate laws of any form and simulates microbial metabolism and growth.
Program React simulates multicomponent reaction in closed systems, or those open to mass and heat fluxes. Almost endlessly configurable, you can use React to:
- Model water-rock interaction
- Simulate fluid mixing
- Polythermal reactions
- Fixed and sliding activity or fugacity
- Speciation diagrams
Kinetic rate laws
React can integrate into any reaction model the kinetics of:
- Mineral dissolution and precipitation
- Complex association and dissociation
- Sorption and desorption
- Redox transformations
- Enzymes and catalysts
- Gas transfer
React can model the fractionation of stable isotopes in reacting systems:
- Isotopes of any element with a dominant mass
- Multiple isotopes of an element (e.g., 17O, 18O)
- Any number of isotopes active in a run
- Fractionation among species, minerals, gases
- Data included for 2H, 13C, 18O, and 34S
- Equilibrium and segregated minerals
- Kinetic and microbiological reactions
Microbial reaction and growth
React is built to model microbial reaction and growth. It can account for:
- Kinetics of microbially catalyzed reactions
- Growth and decay of microbial populations
- Thermodynamic constraints on reaction
- Pure cultures and mixed communities
The Professional edition of The Geochemist's Workbench® Release 14 is the complete suite of tools to meet every practicing geochemist's needs.
GWB Pro is your choice for computing phase diagrams and modeling reactive transport. One-dimensional and two-dimensional simulations of reactive transport in single and dual-porosity media, including bioreaction, stable isotopes, and migrating colloids, are a snap. Then animate your results and create video clips with a few clicks.
GWB Pro's advanced algorithms and multithreaded design make it ideal for simulating the fate and transport of contaminants in flowing ground and surface water.
In addition to reactive transport, GWB Pro models kinetic and equilibrium reaction in multicomponent systems, calculates Eh-pH and activity diagrams, and creates a spectrum of specialty plots. You can balance reactions, calculate equilibrium constants, and create powerful geochemical spreadsheets.
Program Phase2 in GWB Pro is the ultimate tool for calculating phase diagrams, whether simple or complex:
- Stability of aqueous species, minerals, and gases
- “True” Eh-pH and activity diagrams
- Isothermal or polythermal sections
- Equilibrium and kinetic chemical systems
- Isotope fractionation
- Predominance and phase assemblage maps
- Cross-sectional plots of mass distribution
Mass and heat transport
Programs X1t and X2t model reactive transport in one and two dimensions. The models account for:
- Advection, dispersion, and diffusion
- Uniform or heterogeneous medium properties
- Dual porosity (stagnant zone) effects
- Producing and injecting wells
- Heat transfer by advection and conduction
- Internal solute sources and sinks
- Steady and transient internal heat sources
Equilbrium and kinetic reactions
X1t and X2t can incorporate any combination of equilibrium and kinetic reactions:
- Mineral precipitation and dissolution
- Gas transfer
- Complexation and dissociation
- Sorption and desorption
- Redox transformation
- Catalysis and enzymes
Migrating colloids are a critical vector for transport of radionuclides, heavy metals, and other contaminants. The GWB handles them with ease:
- Any complexing surface can form a colloid
- The colloid and its surface complexes migrate by advection and dispersion
- Colloid mobility may vary in time and space, according to a user-supplied function
Models can account for reactions catalyzed by microbial activity:
- Pure culture and mixed communities
- Population growth and decay
- Thermodynamic effects
- Kinetic rate laws of any form
GWB Pro is built from the ground up for dual porosity modeling:
- Each nodal block divided into free-flowing and stagnant fractions
- You specify the geometry and characteristic dimensions of the stagnant zones
- The apps account for species diffusion and heat conduction into and out of the stagnant zones
Stable isotope transport
Reactive transport programs X1t and X2t model stable isotope transport, accounting for the isotopic effects of:
- Advective, dispersive, and diffusive transport
- Mineral dissolution and precipitation
- Gas dissolution and effervescence
- Sorption and surface complexation
- Equilibrium and kinetic reactions
Graphics and animation
Program Xtplot renders your reactive transport results.
- Plot any variable against distance or time
- Color map, color mask, and contour diagrams
- Animate map view plots
- Export animations to make video clips
- P2plot displays the results of Phase2 calculations.
- Phase assemblage and “true” predominance plots
- Cross-sectional diagrams
The Essentials edition Geochemist's Workbench® Release 14 makes quick work of some of the tasks most commonly encountered in geochemistry. With a few mouse clicks, you can balance reactions, figure equilibrium constants, and produce Eh-pH (Pourbaix) and activity diagrams. Quickly calculate speciation in solution, mineral saturation and gas partial pressure, sorption and surface complexation, and the equilibrium fractionation of stable isotopes. The package features a spreadsheet designed to hold and manipulate your geochemical data.
Spreadsheet for geochemists
Program GSS is the Geochemist's spreadsheet, designed to hold and manipulate your chemical analyses. Paste in your data and you can:
- Convert chemical units
- Compute mineral saturation, gas fugacity
- Check for charge balance and figure TDS
- Figure aqueous species distribution, redox state
- Compare replicates and check standards
- Produce time series, cross plots, and ternary plots
- Make Piper, Stiff, Durov, ion balance diagrams
Program Rxn uses an intuitive basis swapping method to balance chemical reactions and compute reaction properties. From the concise graphic user interface, you can:
- Balance reactions among aqueous species, minerals, and gases
- Calculate equilibrium constants—log Ks
- Compute free energy changes of reaction
- Identify spontaneous, equilibrium, and endergonic reactions
- Figure equilibrium equations
- Determine equilibrium temperatures
Eh-pH and activity diagrams
Programs Act2 and Tact produce diagrams showing areas of predominance for aqueous species, and stability ranges of minerals and gases. Set as axis variables:
- Eh and pH, including Pourbaix diagrams
- Aqueous species activity
- Gas fugacity
You can also make:
- Solubility diagrams
- Mosaic diagrams
- Temperature-activity diagrams
Distribution of species
SpecE8 calculates the distribution of mass among aqueous species. Use the program to:
- Figure concentration, activity, activity coefficients
- Calculate mineral saturation indices
- Compute gas fugacity and partial pressure
- Temperature effects on speciation
- Plot Piper, Stiff, Schoeller, ion balance diagrams
- Apply the "Pitzer equations" for activity coefficients
- Model sorption, ion exchange, surface complexation
SpecE8 also computes the equilibrium isotope fractionation in a geochemical system:
- Among aqueous species, on a per-species basis
- Between minerals, gases, and fluid
- Input is fluid's bulk isotopic composition
- Data included for 2H, 13C, 18O, and 34S
- Extensible for any element with a dominant mass
- Multiple isotopes per element (e.g., 17O, 18O)
Thermo data editor
TEdit is a graphical editor for creating and modifying thermodynamic and surface reaction datasets. You can:
- View and edit data tables, elements, species, reactions, log Ks, and virial coefficients
- Add, delete, sort, or copy and paste entries
- Rebalance reactions and recalculate log Ks
- Exchange the location of basis, redox, and aqueous species
- Change a database's redox pivot: O2, H2, or e-
The Geochemist's Workbench® Professional edition is the complete software package. Create spreadsheets and specialty diagrams, trace reaction models, compute complex phase diagrams, and simulate reactive, bioreactive, isotopic, and colloidal transport.
GWB Pro accounts for equilibrium and kinetic reactions in heterogeneous, dual-porosity media, including simulation of microbial metabolism and growth. Only the professional edition is multithreaded. And only GWB Pro lets you animate your results and create video clips in just moments.
The Geochemist's Workbench® Standard edition is your choice for spreadsheets, diagrams, and multicomponent reaction modeling. Plot how species distributions change, model water-rock interaction, and simulate fluid mixing.
Integrate kinetic rate laws for mineral dissolution and precipitation, complex association and dissociation, sorption and desorption, redox transformation, and gas transfer. Trace stable isotope fractionation in reacting systems and model microbial metabolism and growth.
The Geochemist's Workbench® Essentials edition performs the most common tasks in geochemical modeling. With a few clicks, you can balance reactions, figure equilibrium constants, and make Eh-pH diagrams. Computing speciation, saturation, gas pressure, and isotope distributions is a snap.
The package features a spreadsheet designed for geochemical analyses. Instantly convert units or figure mineral saturation for all your samples. Create time series and cross plots, and ternary, Piper, or Stiff diagrams. And that's just the beginning.
|GSS is a spreadsheet for manipulating and plotting geochemical datasets||V||V||V|
|Rxn balances chemical reactions, calculates equilibrium constants, and more||V||V||V|
|Act2 generates stability diagrams on activity, Eh, pe, pH, and fugacity axes||V||V||V|
|Tact makes temperature-activity and temperature-fugacity diagrams||V||V||V|
|SpecE8 figures concentrations of aqueous and sorbed species, saturation,
and gas fugacity
|Gtplot displays data from GSS and the results of running SpecE8 and React||V||V||V|
|TEdit is a graphical application for quickly and accurately editing and
combining thermodynamic datasets
|React traces reaction paths involving fluids, minerals, gases, and microbes||V||V|
|Phase2 computes phase diagrams, "true" speciation maps, and more||V|
|P2plot renders diagrams computed by Phase2, and
plots cross-sections through them
|X1t models reactive transport in groundwater flows in one linear, radial, or spherical coordinate||V|
|X2t simulates reactive transport in two dimensions, including injecting
and producing wells
|Xtplot renders and animates the results of X1t and X2t simulations||V|
You can install The Geochemist's Workbench® 14 Professional, Standard, or Essentials under Windows 10, 8.1, or 8. The vast majority of users should install the 64 bit, rather than the 32 bit version.
You should have a Pentium or later processor, approximately 4 GB of memory, and about 200 MB of available disk space.
Running GWB on macOS
There are two options to run GWB on macOS:
The first option is to use a Windows emulator to run Windows programs alongside Mac applications. Many of our customers have good experiences with Parallels.
Parallels is a Windows emulator that allows you to run Windows programs alongside Mac applications without rebooting. Parallels requires a Mac computer with an Intel processor; macOS v10.12.6 Sierra or later; 4 GB of memory; and 500 MB free disk space plus at least 16 GB for each virtual machine.
In order to take advantage of the multithreading capabilities of GWB Professional, you may need to designate the number of Virtual CPUs available to the Windows virtual machine. To do so, shut down the virtual machine, open the Actions menu and choose Configure, then click Hardware > CPU & Memory and select a number from the Processors menu. Note that Parallels is available in multiple editions with different Virtual RAM and Virtual CPU allowances.
Other emulators, available commercially or free of charge, include VMware Fusion and VirtualBox.
The second option is to set up a dual boot configuration, using a program like Boot Camp.
Boot Camp is a multi boot utility distributed with macOS that enables users to install Microsoft Windows OS on Intel-based Macintosh computers. Boot Camp requires a Mac computer with an Intel chip; macOS v10.5 or later; the latest Mac firmware updates; 64 GB free hard disk space; and a full, single-disk version of Windows 10, 8.1, or 8.