Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls in 1929, while in glasses the lack of per ...
The paradigm of second-order phase transitions (PTs) induced by spontaneous symmetry breaking (SSB) in thermal and quantum systems is a pillar of modern physics that has been fruitfully applied to out-of-equilibrium open quantum systems. Dissipative phase ...
Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...
The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...
Ammonium is one of the dominant inorganic water-soluble ions in fine particulate matter (PM2.5). In this study, source apportionment and thermodynamic equilibrium models were used to analyze the relationship between pH and the partitioning of ammonium (eps ...
An important part of the electricity production relies on heat conversion. Indeed power plants burn fuels like natural gas, coal or use nuclear fission to produce heat that can be transformed into electricity through a thermodynamic cycle and the mechanica ...
Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...
The microstructure of porous materials has a significant effect on their transport properties. Engineered cellular ceramics can be designed to exhibit properties at will, thanks to the advances in additive manufacturing. We investigated the heat and mass t ...
Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...
AC-specific heat measurements remain as the foremost thermodynamic experimental method to underpin phase transitions in tiny samples. However, its performance under combined extreme conditions of high-pressure, very low temperature and intense magnetic fie ...
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
The use of cellular ceramics in enhancing the performance of a high-temperature latent heat thermal energy storage unit was investigated. A detailed design methodology is presented, which consists of a combined analytical-numerical analysis followed by a m ...
