The variation of diopside dissolution rates with solution saturation can be described equally well with a ion exchange model based on transition state theory or pit nucleation model based on crystal growth/dissolution theory from 125 to 175°C.
EA-VTST/MT is based on transition state theory (TST), in particular, on canonical variational transition state theory (CVT).
Diopside dissolution can be described equally well by both an ion exchange model based on transition state theory and a pit nucleation model based on crystal growth/dissolution theory from 125 to 160°C (Figure 11), and both models predict much higher dissolution rates at 175°C than those measured indicating secondary mineral precipitation in the experiments.
The comparison is made based on transition state theory, and the quality of the agreement indicates that transition state theory describes these enzyme-catalysed reactions well.
Here, we present detailed computational studies using Density Functional Theory (DFT) methods on the relatively stability of these competing transition states and present an analysis based on transition state theory that allows prediction of chemoselectivity in aryliodonium III) fluorination reactions.
Compared to the ion exchange model based on transition state theory, much more experimental data are required for the development and validation of a model based on crystal growth/dissolution theory.
The resultant activation energy was used to evaluate the thermal stability of the metastable grain boundary structures, with predictions of transition time based on transition state theory.
We propose a molecular dynamics meta-simulator (MDMS) based on transition state theory to simulate a replica exchange simulation, eliminating the need to run explicit dynamics between exchange attempts.
The measured reaction rate constants follow a pressure dependence trend close to the theoretical results by Zhang et al. (2011) [10] based on transition state theory master equation analysis, and reducing their theoretical results by ∼40% leads to a close match with the current data.
The acquired dynamic force spectra were fit with a simple model based on the transition state theory with the assumption that the fusion activation potential is linear.
