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We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
We study the random processes with non-local memory and obtain new solutions of the Mori-Zwanzig equation describing non-markovian systems. We analyze the system dynamics depending on the amplitudes $\nu$ and $\mu_0$ of the local and…
Monitoring the dynamics processes in combustors is crucial for safe and efficient operations. However, in practice, only limited data can be obtained due to limitations in the measurable quantities, visualization window, and temporal…
Non-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model linking these dynamics to neuromorphic…
The space-time dynamics of rigid inhomogeneities (inclusions) free to move in a randomly fluctuating fluid bio-membrane is derived and numerically simulated as a function of the membrane shape changes. Both vertically placed (embedded)…
The stochastic dynamics of inclusions in a randomly fluctuating biomembrane is simulated. These inclusions can represent the embedded proteins and the external particles arriving at a cell membrane. The energetics of the biomembrane is…
A space fractional diffusion-like equation is introduced, which embodies the nonlocality in time, represented by the memory kernel and the non-locality in space. A specific example of the nonlocal term is considered in combination with…
Recent advances in single particle tracking and supercomputing techniques demonstrate the emergence of normal or anomalous, viscoelastic diffusion in conjunction with non-Gaussian distributions in soft, biological, and active matter…
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic molecular dynamics simulations of water in a slit nanopore,…
We propose a general methodology for calculating the self-diffusion tensor from molecular dynamics for a liquid with a liquid-gas or liquid-solid interface. The standard method used in bulk fluids, based on computing the mean square…
Brownian motion in confinement and at interfaces is a canonical situation, encountered from fundamental biophysics to nanoscale engineering. Using the Lorenz-Mie framework, we optically record the thermally-induced tridimensional…
We study a novel alternative approach for the computation of transport coefficients at mesoscales. While standard nonequilibrium molecular dynamics (NEMD) approaches fix the forcing and measure the average induced flux in the system driven…
Memory effects in the dynamics of open systems have been the subject of significant interest in the last decades. The methods involved in quantifying this effect, however, are often difficult to compute and may lack analytical insight. With…
Non-equilibrium radiation diffusion is an important mechanism of energy transport in Inertial Confinement Fusion, astrophysical plasmas, furnaces and heat exchangers. In this paper, an analytical solution to the non-equilibrium Marshak…
Obtaining system parameters and reconstructing the full flow state from limited velocity observations using conventional fluid dynamics solvers can be prohibitively expensive. Here we employ machine learning algorithms to overcome the…
The temperature dependence of the nuclear free induction decay in the presence of a magnetic-field gradient was found to exhibit motional narrowing in gases upon heating, a behavior that is opposite to that observed in liquids. This has led…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
We present a novel simulation-free framework for training continuous-time diffusion processes over very general objective functions. Existing methods typically involve either prescribing the optimal diffusion process -- which only works for…
We present a numerical method to produce stochastic dynamics according to the generalized Langevin equation with a non-stationary memory kernel. This type of dynamics occurs when a microscopic system with an explicitly time-dependent…
A new Thermodynamic Uncertainty Relation (TUR) is derived for systems described by linearly coupled Langevin equations in the presence of non-linear frictional forces. In our scheme, the main variable represents the velocity of a particle,…