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In brief, the final set of equation described in sub-model I and II was established by a dynamic interplay between modelling and experiments.
Thus, although the conclusions proposed here are still qualitative, and leave experimentalists with still an important optimization work regarding specific sequence choices, we believe that progress towards more predictive simulations will be possible thanks to interplay between modelling and experiments.
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Different approaches to rheology can also explain some of the misfits between models and experiments.
The best agreement between model and experiments was obtained with an external surface adsorption model.
Excellent agreement is found between model and experiments to the minutest morphological details throughout the interaction.
With a mean value of De obtained (1.25 10−10 m2/s), good agreement between model and experiments was obtained.
The agreement between model and experiments suggests that the thermal mechanism is the major NO formation pathway.
However, the techniques we develop could have the potential to make it easier to understand the relation between models and experiments; see Sect. 10 for a more detailed discussion.
Observed discrepancies between experimental and simulated thermal conductivities at low temperature may be due to Kapitza resistance; however, there is less than 3% deviation between models and experiments above 673 K (400 °C) for both compositions.
Satisfactory agreement was obtained between models and experiments; maximum root mean square (RMS) deviations of models used in the VLE, density and viscosity predictions were 1.1% (VLE EoS), 0.2% (Redlich Kister) and 3.0% (Grunberg Nissan), respectively.
The close agreement between model and experiments in both catalyst structure and reactor conversion for two entirely different structures of FCC catalysts opens up the possibility of architectural design of these catalysts for optimum process performance achievement.
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