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This paper presents a gas-kinetic scheme to solve the multiple temperature kinetic model (MTKM), which was proposed in J. Comput.
In order to solve the multiple temperature kinetic model, a multiscale gas-kinetic finite volume scheme is proposed, where the gas-kinetic equation is numerically solved for the fluxes to update the macroscopic flow variables inside each control volume.
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The gas-kinetic scheme is designed for the updating of macroscopic variables, which include the conservative flow variables and the multiple temperature field.
Since the gas-kinetic scheme uses a continuous gas distribution function at a cell interface for the fluxes evaluation, the moments of a gas distribution function can be explicitly obtained for the multiple temperature model.
At high temperatures, exponential kinetics is observed; there are multiple parallel kinetic paths leading to the native state.
This can be explained by the thermal rearrangement of multiple kinetic isomers produced at lower temperatures into a few thermodynamically more-stable products during the high-temperature sublimation (see the section on PFAF rearrangement below).
It is likely that the relatively low 180−190 °C temperatures used for these liquid-phase perfluoroalkylations are not sufficient to anneal multiple kinetic isomers into fewer thermodynamic ones.
Errors were calculated from multiple kinetic runs.
For a dynamic system with multiple kinetic modes, a promising approach for accurate clustering of conformations is to separate them based on their kinetic similarity.
A multiple active sites kinetic model (MSmodel) was proposed.
Schicks, J. M. & Ripmeester, J. A. The coexistence of two different methane hydrate phases under moderate pressure and temperature conditions: kinetic versus thermodynamic products.
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