Representation of coal and coal derivatives in process modelling

"This paper provides guidelines on performing mass and energy balance modelling involving coal and coal derivatives. Usually, the inputs to a pyrometallurgical process would be specified in terms of elements and compounds. Reliable thermochemical data is more widely available for species involving uniquely defined, relatively smaller molecules. However, in the case of coal, the molecules are extremely large and not uniquely defined. Consequently, modelling processes involving coal and its derivatives have several potential pitfalls. These are outlined in the present paper. The main findings are as follows:•,Coal proximate analysis should not be regarded as absolute; it could vary with several parameters, including heating rate •,For modelling, the use of ultimate analyses should be considered a preferable option to proximate analyses, where, ‘fixed carbon’ and ‘volatiles’ are not defined in terms of chemical composition •,Significant errors could be made if the larger molecules are neglected during calculation of the calorific value (CV) of coal gas (the gas liberated when coal is heated in the absence of oxygen) •,For elemental analyses, the oxygen content (which is calculated by balance) should be checked to ensure it is within the expected range •,For representation of sulphur in coal, double-counting due to SO3 in the ash analysis should be avoided •,Potentially, oxygen in coal could be represented as O2, H2O, CO, or CO2; however, use of some of these species without considering the experimentally determined gross CV results in significant errors in the energy balance. If coal enthalpy is calculated from elemental analyses without correction, representation of coal oxygen as H2O(l) gives reasonable accuracy (up to 6.9% error for a set of South African coals). Coal volatiles could be represented by a complex mixture of compounds, even using different oxygen-containing species than the abovementioned four, provided the enthalpy is corrected •,It is recommended that an ‘enthalpy correction value’ is incorporated in energy balances involving combustion, devolatilization, or conversion of coal and coal derivatives, e.g. coke, char, or tar. That would imply that proximate analysis, elemental analysis, as well as the gross CV would be required for all solid or liquid coal-derived substances being modelled. No other correction due to the form of carbon being different than graphite should be used, as that would imply doublecounting some effects."