Related papers: Configurational Temperature Control for Atomic and…
A radiative thermostat system senses its own temperature and automatically modulates heat transfer by turning on/off the cooling to maintain its temperature near a desired set point. Taking advantage of far- and near-field radiative thermal…
In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…
In this work we introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble. In particular, we consider the equations arising from the so-called density dynamics algorithm with any…
A deformable body can rotate even with no angular momentum, simply by changing its shape. A good example is a falling cat, how it maneuvers in air to land on its feet. Here a first principles molecular level example of the phenomenon is…
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g.…
A new optimized quasihelically symmetric configuration is described that has the desir-able properties of improved energetic particle confinement, reduced turbulent transportby 3D shaping, and non-resonant divertor capabilities. The…
We present quantum heat machines using a diatomic molecule modelled by a $q$-deformed potential as a working medium. We analyze the effect of the deformation parameter and other potential parameters on the work output and efficiency of the…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
A logarithmic oscillator (in short, log-oscillator) behaves like an ideal thermostat because of its infinite heat capacity: when it weakly couples to another system, time averages of the system observables agree with ensemble averages from…
An analytical model of unsteady heat transfer in a one-dimensional harmonic crystal is presented. A nonlocal temperature is introduced as a generalization of the kinetic temperature. A closed equation determining unsteady thermal processes…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
Ability of dynamical systems to relax to equilibrium has been investigated since the invention of statistical mechanics, which establishes the connection between dynamics of many-body Hamiltonian systems and phenomenological thermodynamics.…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Quantum thermodynamics with open systems is often based on the quantum optical weak-coupling master equation or on operational repeated interaction models, whereas early works on thermalisation and on decoherence theory were mostly…
Quantum dots are useful model systems for studying quantum thermoelectric behavior because of their highly energy-dependent electron transport properties, which are tunable by electrostatic gating. As a result of this strong energy…
Collisional reservoirs are becoming a major tool for modelling open quantum systems. In their simplest implementation, an external agent switches on, for a given time, the interaction between the system and a specimen from the reservoir.…
We present a novel mechanism for thermalizing a system of particles in equilibrium and nonequilibrium situations, based on specifically modeling energy transfer at the boundaries via a microscopic collision process. We apply our method to…
We use the theory of quantum estimation in two different qubit-boson coupling models to demonstrate that the temperature of a quantum harmonic oscillator can be estimated with high precision by quantum-limited measurements on the qubit. The…