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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 ...
This thesis is devoted to the study of screening and polarisation effects in a quantum plasma of electrons and protons, when the system is close to a dilute gas of hydrogen atoms. This atomic phase is obtained by considering a coupled low-density and low-t ...
Chemical reactions and chemical equilibria. Thermodynamics of ideal and real solutions. Statistical Mechanics, microcanonical ensemble, canonical ensemble. ...
A method for semi-continuous (10 min time resolution) PM2.5 nitrate and sulfate measurements, based on the humidified impaction with flash volatilization design of Stolzenburg and Hering (Environ. Sci. Technol. 34 (2000) 907), was evaluated during the Pitt ...
We present a detailed discussion of the evolution of a statistical ensemble of quantum mechanical systems coupled weakly to a bath. The Hilbert space of the full system is given by the tensor product between the Hilbert spaces associated with the bath and ...
An understanding of the behaviour of saturated/unsaturated soils is important for the design and analysis of geostructures. In this paper a continuum approach based on a structured thermodynamic theory of mixtures developed by Svendsen & Hutter (1995), in ...
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 ...
A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approxn. and is based on the thermodn. integration with respect to the mass of the isotopes and on the path-integral Monte- A general method for comp ...
The purpose of this thesis is to show on explicit examples how various theoretical concepts, ranging from statistical mechanics to stochastic control and from traffic theory to queuing systems, can be transferred to transport processes, encountered in part ...
In order to permit a brain computer efficient communication, it is important to dispose of an efficient algorithm to decode the brain electrical activity. We will focus our attention on an algorithm based on microstates segmentation of the brain electrical ...
