Microbial growth by a net heat up-take: a calorimetric and thermodynamic study on acetotrophic methanogenesis by Methanosarcina barkeri
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Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
Systems operating out of equilibrium exchange energy and matter with the environment, thus producing entropy in their surroundings. Since the entropy production depends on the current flowing throughout the system, its quantification is affected by the lev ...
We present a detailed study of the phase diagram of copper-intercalated TiSe2 single crystals, combining local Hall-probe magnetometry, tunnel diode oscillator technique (TDO), and specific-heat and angle-resolved photoemission spectroscopy measurements. A ...
The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...
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 ...
We show using detailed magnetic and thermodynamic studies and theoretical calculations that the ground state of Ba3ZnIr2O9 is a realization of a novel spin-orbital liquid state. Our results reveal that Ba3ZnIr2O9 with Ir5+ (5d(4)) ions and strong spin-orbi ...
We report the structural and magnetic properties of the 4d (M = Rh) based and 5d ( M = Ir) based systems Ba3MxTi3-xO9 ( nominally x = 0.5, 1). The studied compositions were found to crystallize in a hexagonal structure with the centrosymmetric space group ...
Thermodynamic observables of mesoscopic systems can be expressed as integrated empirical currents. Their fluctuations are bound by thermodynamic uncertainty relations. We introduce the hyperaccurate current as the integrated empirical current with the leas ...
Motivated by improving the performance of particle-based Monte-Carlo simulations in the transitional regime, Fokker–Planck kinetic models have been devised and studied as approximations of the Boltzmann collision operator. By generalizing the linear drift ...
