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Models for reaction kinetics, thermodynamics and nucleation are presented.
Four logic-based and knowledge-based models for reaction generation and discovering constitute the first module.
Two global reactor models for reaction design, including a power law and a Langmuir Hinshelwood Hougen Watson approach, are presented.
An in-house numerical code called HDS that couples CFD techniques with models for reaction kinetics and water pool boiling heat transfer is used in the analysis.
The numerical solution of mathematical models for reaction systems in general, and reacting flows in particular, is a challenging task because of the simultaneous contribution of a wide range of time scales to the system dynamics.
In some cases it has been possible to construct kinetic models for reaction pathways [ 22].
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This is an important step towards developing thermodynamically consistent process models for reactions and separations with formaldehyde containing mixtures, which take reaction kinetics explicitly into account.
Reduction of metal ions with solid compounds can be used as a model system to verify various models for reactions between liquids and reactive solids.
For the resulting integrated process and solvent design problem, we present a hybrid stochastic-deterministic optimization approach combining computer-aided molecular design based on COSMO-RS and pinch-based process models for reactions and separations.
This, combined with greater availability of kinetic models for reactions and pathways in model repositories such as BioModels in the future, would mean that our methodology could be used to provide an increasingly more accurate and detailed genome-scale, kinetic model for an organism, in an efficient and automated manner.
For quantitative evaluation of carbonation, physico-chemo modeling for reaction with dissolved CO2 and hydrates is necessary.
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