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Kinetics and product formation of the anti-epileptic drug carbamazepine (CBZ) were investigated in lab-scale experiments during reactions with ozone and OH radicals. Ozone reacts rapidly with the double bond in CBZ, yielding several ozonation products cont ...
We model the fundamental kinetic processes occurring during silicon oxidation at the atomic scale. We first focus on the diffusion of the, neutral O-2 molecule through the oxide layer. By combining ab initio and classical simulations, we derive a statistic ...
Pd nanoparticles (2 nm) stabilized in the micelle core of poly(ethylene oxide)-block-poly(2-vinylpyridine) were studied in partial hydrogenation of 2-butyne-1,4-diol. Both unsupported micelles (0.6 kg Pd/m3) and supported ones on g-Al2O3 (0.042% Pd) showed ...
The combination of reaction calorimetry and supercritical fluids as reactants and/or solvent holds great potential for the optimization of chemical processes using high pressure near-critical and/or supercritical mixtures. The very specific properties of s ...
Single Photon Emission Computerised Tomography, a non-destructive imaging technique particularly employed for medical diagnoses, has been adapted and applied for the first time to the study of two-dimensional reaction rate distributions within lightly acti ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
The design of modern BWR assemblies is governed by general requirements such as safe and reliable performance, optimal fuel utilization and cycle length, and a high degree of flexibility in reactor operation. These requirements are fulfilled via the use of ...
The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...
A model for planar solid oxide fuel cell repeat elements and stacks has been developed. Distribution of concentrations, reaction rates and temperatures (both gases and solids) are computed as well as overall performance results. Specific experiments provid ...
Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...