Due to the efficient product separation and catalyst immobilization, multi-phase catalytic systems are attractive for industrial applications. Nevertheless, it is usually difficult to decouple reaction and mass transfer kinetics such that the experimental determination of reaction kinetics is masked by mass transfer effects. A novel incremental identification methodology tailored to homogeneous...

the kinetics and mechanism of the reaction of 5-nitro-1h-benzo[d] imidazole to produce 6-nitro-1h-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. mpwblk/6-31+g** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the pes, and determine the harmonic vibrational frequencies. two transition states (ts...

• The study evaluated Ni- and Co-doping within IrO 2 on the oxygen evolution reaction. Multiple reaction pathways characterized using Density Functional Theory. Ni Co dopants alter thermodynamics kinetics of steps. Theory experiments show lower activation energy. rate determining step was from theory experiments. effect doping structure (OER) studied integrated (DFT) calculations that metal dop...

– We study kinetics of single-species reactions (“A + A → ∅”) for general local reactivity Q and dynamical exponent z (rms displacement xt ∼ t.) For small molecules z = 2, whilst z = 4, 8 for certain polymer systems. For dimensions d above the critical value dc = z, kinetics are always mean field (MF). Below dc, the density nt initially follows MF decay, n0 − nt ∼ n 2 0Qt. A 2-body diffusion-co...

We study fundamental relationships between classical and stochastic chemical kinetics for general biochemical systems with elementary reactions. Analytical and numerical investigations show that intrinsic fluctuations may qualitatively and quantitatively affect both transient and stationary system behavior. Thus, we provide a theoretical understanding of the role that intrinsic fluctuations may...

Enzyme kinetics studies normally focus on the initial rate of enzymatic reaction. However, the manual operation of steps of the conventional enzyme kinetics method has some drawbacks. Errors can result from the imprecise time control and time necessary for manual changing the reaction cuvettes into and out of the detector. By using the automatic flow-based analytical systems, enzyme kinetics st...

Partially deuterated protonated water dimers, H2O·H(+)·D2O, H2O·D(+)·HDO, and HDO·H(+)·HDO, as important intermediates of isotopic labeled reaction of H3O(+) + D2O, undergo direct dissociation and indirect dissociation, i.e., isomerization before the dissociation. With Rice-Ramsperger-Kassel-Marcus theory and ab initio calculations, we have computed their dissociation and isomerization rate con...

Heterogeneous catalysis is one of the fields of modern technology, where the application of complex inorganic materials is of enormous economical importance. For a long time, the chemical and structural complexity of catalyst materials has precluded detailed insights into chemical processes on catalyst surfaces. In the last decades, however, substantial progress has been made toward a microscop...

The kinetic theory of substrate reaction during modification of enzyme activity has been applied to the study of inactivation kinetics of Chinese hamster dihydrofolate reductase by urea [Tsou (1988) Adv. Enzymol. Relat. Areas Mol. Biol. 61, 381-436]. On the basis of the kinetic equation of substrate reaction in the presence of urea, all microscopic kinetic constants for the free enzyme and enzy...