The library CrysFML is a set of Fortran 95 modules to be used in crystallographic and diffraction computing programs [1]. The purpose of the library is identical to that of CCSL [2], the main difference is in their structure and in the underlying language dialect. In CrysFML modern array syntax and new features of Fortran 95 are used throughout the modules. All object oriented programming techniques already available in Fortran (user-defined types, encapsulation, overload of procedures and functions) are extensively used. Mathematical methods, string utilities, parsing of commands, diffraction data structures, diffraction geometries, all aspects of symmetry and handling of reflections and structure factor calculations are treated in dedicated modules. We shall present an overview of the present status of the library and an example, useful for crystal structure determination using direct space methods, in which the combination of multi-configurational simulated annealing with local optimization will be described.

The formation of sulfur trioxide (SO(3)) in coal-fired utility boilers can have negative effects on boiler performance and operation, such as fouling and corrosion of equipment, efficiency loss in the air preheater (APH), increase in stack opacity, and the formation of PM(2.5). Sulfur trioxide can also compete with mercury when bonding with injected activated carbons. Tests in a lab-scale reactor confirmed there are major interferences between fly ash and SO(3) during SO(3) sampling. A modified SO(3) procedure to maximize the elimination of measurement biases, based on the inertial-filter-sampling and the selective-condensation-collecting of SO(3), was applied in SO(3) tests in three full-scale utility boilers. For the two units burning bituminous coal, SO(3) levels starting at 20 to 25 ppmv at the inlet to the selective catalytic reduction (SCR), increased slightly across the SCR, owing to catalytic conversion of SO(2) to SO(3,) and then declined in other air pollutant control device (APCD) modules downstream to approximately 5 ppmv and 15 ppmv at the two sites, respectively. In the unit burning sub-bituminous coal, the much lower initial concentration of SO(3) estimated to be approximately 1.5 ppmv at the inlet to the SCR was reduced to about 0.8 ppmv across the SCR and to about 0.3 ppmv at the exit of the wet flue gas desulfurization (WFGD). The SO(3) removal efficiency across the WFGD scrubbers at the three sites was generally 35% or less. Reductions in SO(3) across either the APH or the dry electrostatic precipitator (ESP) in units burning high-sulfur bituminous coal were attributed to operating temperatures being below the dew point of SO(3).

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