We present results from kinetic Monte Carlo (KMC) simulations of diffusion in a model glass former. We find that the diffusion constants obtained from KMC simulations have Arrhenius temperature dependence, while the correct behavior, obtained from molecular dynamics simulations, can be super-Arrhenius. We conclude that the discrepancy is due to undersampling of higher-lying local minima in the ...

Errors in the numerical values of activation or normal enthalpies, entropies and free enthalpies calculated from Arrhenius or van't Hoff plots, respectively, are due to the neglect of equidimensionality in equations, or to inappropriate approximations. The logarithmization of dimensioned quantities should be avoided, which demands the use of relative concentrations if a change in mole number oc...

The H/D primary kinetic isotope effect (KIE) for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase (ecDHFR) is calculated as a function of temperature employing ensemble-averaged variational transition-state theory with multidimensional tunneling. The calculated KIEs display only a small temperature dependence over the temperature range of 5 to 45 degrees C. We...

The ionic conductivity of the superionic conductor Sr0.7La0.15Lu0.15F2.3 with fluorite-type structure (type CaF2, sp. gr. Fm-3m) had measured by impedance spectroscopy in temperature range 385–794 K. Bulk crystals a three-component solid solution (lattice parameter = 5.7726(1) A) obtained from melt directed crystallization technique. Temperature dependence σdc(T) satisfies Arrhenius–Frenkel equ...

~-Amino acid oxidase has been shown to have a critical temperature of 12-14’. Around this temperature it has been shown that a reversible change in protein conformation occurs; the change in enthalpy of the transition has been calculated as 78,000 cal per mole. Other parameters have also been shown to change on either side of this temperature; these include sedimentation constant, ultraviolet a...

A systematic investigation by dielectric spectroscopy of 18 different water-rich mixtures with very different hydrophilic substances shows universal features for the water dynamics. The temperature dependence of the relaxation times exhibits a crossover from non-Arrhenius to Arrhenius behavior at the T(g) range of the mixtures. Furthermore, the temperature dependence of the relaxation times pre...

The use of microwave heating to initiate combustion synthesis has been increasingly investigated in recent years because of its advantages over traditional methods. A simple mathematical model is used to model these experiments. The microwave power absorption term is modelled as the product of an Arrhenius reaction term with a function that decays exponentially with distance. The former represe...

The characteristic relaxation time τ of protein hydration water exhibits a strong hydration level h dependence. The dynamic crossover is observed when h is higher than the monolayer hydration level hc=0.2-0.25 and becomes more visible as h increases. When h is lower than hc, τ only exhibits Arrhenius behavior in the measured temperature range. The activation energy of the Arrhenius behavior is ...

The temperature dependence of the activity and structure of the enzyme carbonic anhydrase was studied. The Arrhenius plot shows a jump which is seen usually in proteins with more than one subunit or with one subunit but more than one domain. Since carbonic anhydrase has only one subunit with one domain, the fine conformational changes of the protein motifs could only be detected through circula...