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 ...
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...
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 ...
In the present paper, a one-temperature model of transport properties in chemically nonequilibrium neutral gas-mixture flows with electronic excitation is ... EV Kustova,LA Puzyreva - 《Physical Review E》 被引量: 0发表: 2009年 Generalized analytical expressions for the burning velocity in a co...
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...
Recent molecular dynamics (MD) calculations for molecular liquids showed that the time correlation functions (TCFs) for thermal transport coefficients have... H Luo,C Hoheisel - 《Journal of Chemical Physics》 被引量: 24发表: 1991年 Nonequilibrium phase transition to a time-dependent probability de...
(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 ...
Moon, Effect of local thermal equilibrium misbalance on long-wavelength slow magnetoacoustic waves. Astrophys. J. 849(1), 62 (2017). https://doi.org/10.3847/1538-4357/aa8ea3 Article ADS Google Scholar V.M. Nakariakov, S. Anfinogentov, A.A. Storozhenko, E.A. Kurochkin, V.M. ...
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 ...
When silicon (Si) is heavily doped with chalcogen family elements (e.g., S, Se, and Te) at a concentration exceeding the equilibrium solid solubility, it experiences the insulator-to-metal transition (IMT); thus, it shows great potential for optoelectronic applications such as infrared detection...