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This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
We discuss general thermodynamic properties of molecular structure formation processes like protein folding by means of simplified, coarse-grained models. The conformational transitions accompanying these processes exhibit similarities to…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
We simulate dynamics of many-particle systems of bosons and fermions using discrete time quantum walks on lattices. We present a computational proof of a behavior of the simulated systems similar to the one observed in Hamiltonian dynamics…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We present a simple method for fast and cheap thermal analysis on supercooled glass-forming liquids. This "Thermalization Calorimetry" technique is based on monitoring the temperature and its rate of change during heating or cooling of a…
We treat the accurate simulation of the calcination reaction in particles, where the particles are large and, thus, the inner-particle processes must be resolved. Because these processes need to be described with coupled partial…
We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
An exact stochastic model for the thermalisation of quantum states is proposed. The model has various physically appealing properties. The dynamics are characterised by an underlying Schrodinger evolution, together with a nonlinear term…
We consider stochastic thermodynamics as a theory of statistical inference for experimentally observed fluctuating time-series. To that end, we introduce a general framework for quantifying the knowledge about the dynamical state of the…
A thermal simulation methodology is developed for interconnects enabled by a data-driven learning algorithm accounting for variations of material properties, heat sources and boundary conditions (BCs). The methodology is based on the…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
We present numerical results demonstrating the possibility of thermalization of single-particle observables in a one-dimensional integrable system (a quasicondensate of ultra-cold, weakly-interacting bosonic atoms being studied as a…
In the realm of statistical mechanics, it has been established that there is no distinction between the micro-canonical and canonical ensembles in the thermodynamic limit. However, this paradigm may alter when addressing statistical…
We model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
Thermodynamics of quasianti-Hermitian quaternionic systems with constant number of particles in equilibrium is studied. A toy model is introduced and the physically relevant quantities are derived. The energy fluctuation which shows that…
We consider the thermodynamic approach to the description of economic systems and processes. The first and second laws of thermodynamics as applied to economic systems are derived and analyzed. It is shown that there is a deep analogy…
The recently proposed strategy for studying the equilibrium thermodynamics of the glass phase using a molecular liquid is reviewed and tested in details on the solvable case of the $p$-spin model. We derive the general phase diagram, and…
Among the many additive manufacturing (AM) processes for metallic materials, selective laser melting (SLM) is arguably the most versatile in terms of its potential to realize complex geometries along with tailored microstructure. However,…