Related papers: Local temperature measurement in molecular dynamic…
The Orthodox kinetic energy has, in fact, two hidden-variable components: one linked to the current (or Bohmian) velocity, and another linked to the osmotic velocity (or quantum potential), and which are respectively identified with phase…
We show there are analogues to the Unruh temperature that can be defined for any quantum field theory and region of the space. These local temperatures are defined using relative entropy with localized excitations. We show important…
In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
We apply estimation theory to a system formed by two interacting trapped ions. By using the Fisher matrix formalism, we introduce a simple scheme for estimation of the temperature of the longitudinal vibrational modes of the ions. We use…
Atomic force microscopy cantilevers are often, intentionally or not, heated at their extremity. We describe a model to compute the resulting temperature field in the cantilever and in the surrounding fluid on a wide temperature range. In…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
We explore the effects of continuous number density measurement on atoms in an optical lattice. By integrating a master equation for quantum observables, we calculate how single particle correlations decay. We consider weakly- and strongly-…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
The local electron temperature distribution is calculated considering a two dimensional electron system in the integer quantum Hall regime in presence of disorder and uniform perpendicular magnetic fields. We solve thermal-hydrodynamical…
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
We exploit local quantum estimation theory to investigate the measurement of linear and quadratic coupling strengths in a driven-dissipative optomechanical system. For experimentally realistic values of the model parameters, we find that…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
We show how the local temperature of out-of-equilibrium, quantum electron systems can be consistently defined with the help of an external voltage and temperature probe. We determine sufficient conditions under which the temperature…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…