Quasi-equilibrium processMolecular dynamics simulationsIn this work, we applied robust denoising methods well established in the signal processing field for the thermomechanical decomposition of velocity data obtained from molecular dynamics (MD) simulations. In the decomposition, the atomic velocity was ...
While a large body of results has been compiled in the last two decades regarding the details of the supercritical phase in thermodynamic equilibrium, far less studies have been dedicated to out-of-equilibrium situations that nevertheless occur along with the handling of substances such as carbon ...
The QENS experiment is following the change of local concentration gradient around the equilibrium. By this way the transport diffusivity Dt can be obtained [9] from the collective diffusion coefficient at the limit of small values of the momentum transfer Q....
between the quasi-liquid phase and the In nanoclusters, the main reaction is essentially based on the following equation: 2In + In3+↔ 3In+. When the equilibrium of the reaction is towards the left, we observe the precipitation of nanoclusters, and when the equilibrium of the reaction...
Development of the method is discussed shortly1 IntroductionRapid increase of computational power considerabely increased the size of simulatedsystems [1] and enlarged the area of MD applications. Among important directionsof development are non-equilibrium simulations of microhydrodynamicphenomena, especially...
(17) to compute the equilibrium of forces.(17)f‾D=VD[BLoc]T[D]D[BLoc]u‾Dwhere VD is the volume of the IPD or PD evaluated, which needs to be calculated. After this, Eq. (17) needs to be assembled into the global stiffness matrix. The calculation of the volume of each ...
Boundary conditions for open quantum systems driven far from equilibrium This is a study of simple kinetic models of open systems, in the sense of systems that can exchange conserved particles with their environment. The system ... WR Frensley - 《Reviews of Modern Physics》 被引量: 428发表:...
quasi-equilibriumtropical circulation[1] The implementation of the Quasi-equilibrium Tropical Circulation Model 2 (QTCM2), an intermediate level complexity model, is described. Following the approach of Sobel and Neelin (2006), an explicit, prognostic atmospheric boundary layer (ABL) of fixed depth ...
The phononic thermal current is simulated by Non-equilibrium molecular dynamic (NEMD) simulations. We select Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package to calculate phononic thermal conductance Kph owing to vibrations of atoms38,39,40. A temperature difference across the ...
The latter stems from the Coulombian torque Γ which tends to align the induced dipoles (parallel to the director nˆ) to the forcing field E until equilibrium is reached with the elastic intermolecular links characteristic of the liquid state: Γ = ε0∆ε(nˆ ⋅ E)(nˆ ∧ E...