相关论文: Computing Nonequilibrium Transport from Short-Time…
The transient time correlation function (TTCF) method is widely used in molecular fluids to compute non-equilibrium transport quantities, providing improved signal-to-noise ratios in ensemble averages without requiring prohibitively large…
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using…
X-ray photon correlation spectroscopy (XPCS) is a powerful tool for the investigation of dynamics covering a broad range of time and length scales. The two-time correlation function (TTC) is commonly used to track non-equilibrium dynamical…
The question of deriving general force/flux relationships that apply out of the linear response regime is a central topic of theories for nonequilibrium statistical mechanics. This work applies an information theory perspective to compute…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
Deriving macroscopic phenomenological laws of irreversible thermodynamics from simple microscopic models is one of the tasks of non-equilibrium statistical mechanics. We consider stationary energy transport in crystals with reference to…
Traffic flow forecasting is of great significance for improving the efficiency of transportation systems and preventing emergencies. Due to the highly non-linearity and intricate evolutionary patterns of short-term and long-term traffic…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
Long-range temporal coherence (LRTC) is quite common to dynamic systems and is fundamental to the system function. LRTC in the brain has been shown to be important to cognition. Assessing LRTC may provide critical information for…
Ultrafast and nanoscale heat conduction demands a unified theoretical framework that rigorously bridges macroscopic transport equations with microscopic material properties derived from statistical physics.Existing empirical generalizations…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
We present a detailed study of the first simple mechanical system that shows fully realistic transport behavior while still being exactly solvable at the level of equilibrium statistical mechanics. The system under consideration is a…
The standard approach to non-equilibrium thermodynamics describes transport in terms of generalised forces and coupled currents, a typical example being the Fourier law that relates temperature gradient to the heat flux. Here we demonstrate…
Deep learning approaches have reached a celebrity status in artificial intelligence field, its success have mostly relied on Convolutional Networks (CNN) and Recurrent Networks. By exploiting fundamental spatial properties of images and…
Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is constructed using an ensemble of Ehrenfest trajectories, and…
A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap…
Continuous-time quantum walk describes the propagation of a quantum particle (or an excitation) evolving continuously in time on a graph. As such, it provides a natural framework for modeling transport processes, e.g., in light-harvesting…
We extend to nonequilibrium processes our recent theory for the long time dynamics of flexible chain molecules. While the previous theory describes the equilibrium motions for any bond or interatomic separation in (bio)polymers by time…