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This simplified representation allows the conformations of complex molecular motors to be simulated interactively, providing a tool for hypothesis building and quantitative comparisons between models and experiments.
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 observed large discrepancies between models and experiments for DME, CH2O, O2 and CH3OCHO mole fractions suggested that there were large uncertainties in the branching ratios of two competing chain-propagation and chain-branching reaction pairs involving CH3OCH2O2 and CH2OCH2O2H radicals at low temperature.
Different approaches to rheology can also explain some of the misfits between models and experiments.
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.
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However, our main goal to make the LDP and its associated rate functional as explicit as possible should definitely help to simplify comparison between models and experiment.
It appears however to be the limiting factor for obtaining better agreement between models and experiment.
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.
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