Related papers: Visualization and thermodynamic encoding of single…
Understanding molecular state evolution is central to many disciplines, including molecular dynamics, precision measurement, and molecule-based quantum technology. Details of the evolution are obscured when observing a statistical ensemble…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
Thermodynamical equilibrium is considered as an effect of quantum entangling of the vacuum state of a system. An explicit mathematical model of multi- particle entangled pure quantum states is developed and analyzed. In the framework, the…
Our recent study reveals that macroscopic structure in thermodynamically equilibrium state and its temperature dependence for classical discrete system can be well-characterized by a single specially-selected microscopic state (which we…
In nano-scale systems coupled to finite-size reservoirs, the reservoir temperature may fluctuate due to heat exchange between the system and the reservoirs. To date, a stochastic thermodynamic analysis of heat, work and entropy production…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
A Boltzmann machine is a stochastic neural network that has been extensively used in the layers of deep architectures for modern machine learning applications. In this paper, we develop a Boltzmann machine that is capable of modelling…
We introduce a numerical method to sample the distributions of charge, heat, and entropy production in open quantum systems coupled strongly to macroscopic reservoirs, with both temporal and energy resolution and beyond the linear-response…
An ideal Maxwell-Boltzmann gas confined in various rectangular nano domains is considered under quantum size effects. Thermodynamic quantities are calculated from their relations with partition function which consists of triple infinite…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
A microscopic understanding of the thermodynamic entropy in quantum systems has been a mystery ever since the invention of quantum mechanics. In classical physics, this entropy is believed to be the logarithm of the volume of phase space…
In this work, we are interested in the behaviour of a single ferromagnetic mono--domain particle submitted to an external field with a stochastic perturbation. This model is a step toward the mathematical understanding of thermal effects on…
Preparing thermal equilibrium states is an essential task for finite-temperature quantum simulations. In statistical mechanics, microstates in thermal equilibrium can be obtained from statistical ensembles. To date, numerous ensembles have…
Motivated by the fact that the (inverse) temperature might be a function of the energy levels in the Planck distribution $n_\epsilon=\frac1{\zeta^{-1}e^{\beta(\epsilon)\epsilon}-1}$ for the occupation number $n_\epsilon$ of the level…
In the present work we are studying a bosonic quantum field system at finite temperature, and at zero and non-zero chemical potential. For a simple spatial partition we derive the corresponding mutual information, a quantity that measures…
One-dimensional systems, such as nanowires or electrons moving along strong magnetic field lines, have peculiar thermalization physics. The binary collision of point-like particles, typically the dominant process for reaching thermal…
Single-molecule biophysics has transformed our understanding of the fundamental molecular processes involved in living biological systems, but also of the fascinating physics of life. Far more exotic than a collection of exemplars of soft…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
A unified view on macroscopic thermodynamics and quantum transport is presented. Thermodynamic processes with an exchange of energy between two systems necessarily involve the flow of other balanceable quantities. These flows are first…