Quantifying irreversibility of a system using finite information constitutes a major challenge in stochastic thermodynamics. We introduce an observable that measures the time-reversal asymmetry between two states after a given time lag. Our central result ...
For the investigation of complex reaction systems, it has been proposed to decouple the various rate processes using a linear time-invariant transformation that is constructed from knowledge of stoichiometry, reaction enthalpies, inlet compositions and tem ...
The stability of ettringite as function of temperature and water vapour pressure was studied on synthetic samples using X-ray diffraction, thermogravimetric analysis, sorption balance measurements and different calorimetry techniques. Crystalline ettringit ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Although electron transfer reactions at liquid liquid interfaces have been thoroughly studied in the presence of deliberately added potential determining ions or phase transfer catalysts, little is known about these reactions in the absence of the above sp ...
Extent-based Incremental Model Identification (IMI) uses the concept of extent of reaction and the integral method of parameter estimation to identify reaction kinetics from transient concentration measurements. This study proposes to incorporate calorimet ...
The calculated difference in the standard heat of formation Delta Delta H-f degrees(298.15) of n- and i-C4H3 center dot free radicals is 37.9 kJ mol(-1) for G3MP2B3 and 45.0 kJ mol(-1) for CCSD(T)-CBS (W 1 U) calculations, which seems to preclude the direc ...
With the purpose of assessing the reactivity of chloride ions dissolved in ionic liquids (ILs), a relative scale for the solvation of chloride is given for a series of ILs based on the bis(trifluoromethane)sulfonimide ([Tf2N]) anion and differen ...
The water‐exchange mechanism of [UO2(OH2)5]2+ has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS‐SCF(12/11)‐SCRF and CAS‐SCF(12/11)‐PCM methods, which take into a ...
