CemGEMS user guide¶

List of chemical elements used in recipe and GEM equilibration calculations¶

Molar masses are used in automatic recalculations between mole-based and mass-based values at all levels of recipe objects. This list should cover 99.99% of available chemical data on cementitious systems. All other elements, if entered in the formulae, will result in errors and failure of calculations. Such elements, if present in your own data, can be ignored or added to analogous elements, for example, the quantity of Rb added to quantity of K. Compositions of constituents or materials given in %% units will be automatically rescaled to 100% sum and corrected in the recipe before the GEM equilibration.

Most template compositions of particular materials or their constituents, collected by experts from literature and reports, cover only part of the full list of chemical slements. The bulk elemental composition of the reactive sub-system is computed automatically from the whole tree of formulae, constituents, materials and the recipe. If amount of an element is zero, it will be substituted with 1e-9 mol before the GEM equilibrium state calculation. However, only elements, chemical species and phases with amounts greater than 1e-9 are shown in Results tables. In plots, normally only masses or volumes of phases greater than 0.3% of the total are shown.

Lists of names and indices of materials and constituents used in recipe templates¶

The harmonized lists of names and indices (in tables below) were introduced since v.0.6.1 release of CemGEMS. They reduce much the adjustments in process definition documents that the user might need to do by editing. The names of constituents in the "Cement" material now begin with their acronyms in CCN (cement chemistry notation). This should make these names more familiar to cement chemists. The names of constituents in the "SCM" material now start with the acronyms that are commonly used in cement industry and research.

To retain the consistency with process templates (used for creating new processes), we recommend by editing the recipe:

• If a constituent is not needed: to set its Quantity to 0 in the tree-like table instead of deleting this constituent in jsoneditor;

• If a constituent is missing and needs to be added using jsoneditor: to append it to the constituents list instead of inserting it in the middle of the list.

Target path examples (in Process spans), the index of recipe in templates is always 0¶

• To “Cement” material quantity: "targetPath": “/recipes/0/materials/0/Quantity”

• To “SCM” material, “FA_Fly_ash_reactive” constituent reaction extent: "targetPath": “/recipes/0/materials/1/constituents/4/ReactExtent”

All recipe templates of “min” data type except “Minimal” and “Primitive”¶

Only “CSA-C”, “BYF-C” & “CAC-Fe” recipe templates of “min” data type¶

All recipe templates except “Minimal” and “Primitive”¶

All recipe templates of “min” data type except “Minimal” and “Primitive”¶

All recipe templates except “Minimal” and “Primitive”¶