Related papers: The Quantum Method of Planes -- Local Pressure Def…
In this work, we showed a calculation method of local stress tensor applicable to non-equilibrium MD systems based on the Method of Plane (MoP). From the relation between the macroscopic velocity distribution function and the microscopic…
The function and lifetime of moving mechanical assemblies (MMAs) in space depend on the properties of lubricants. MMAs that experience high speeds or high cycles require liquid based lubricants due to their ability to reflow to the point of…
Dense suspensions of particles dispersed in liquids are central to industrial and geophysical processes and serve as model systems for out-of-equilibrium soft matter. At high particle concentrations, they exhibit stress-dependent rheology,…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
Weakly-compressible particle-based discretization methods, utilized for the solution of the subsonic Navier-Stokes equation, are gaining increasing popularity in the fluid dynamics community. One of the most popular among these methods is…
Atmospheric moist available potential energy (MAPE) has been traditionally defined as the potential energy of a moist atmosphere relative to that of the adiabatically sorted reference state defining a global potential energy minimum.…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…
We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…
Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…
Reynolds-averaged Navier-Stokes (RANS) equations are widely used in engineering turbulent flow simulations. However, RANS predictions may have large discrepancies due to the uncertainties in modeled Reynolds stresses. Recently, Wang et al.…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
We discuss different definitions of pressure for a system of active spherical particles driven by a non-thermal coloured noise. We show that mechanical, kinetic and free-energy based approaches lead to the same result up to first order in…
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…
An accurate prediction of the translational and rotational motion of particles suspended in a fluid is only possible if a complete set of correlations for the force coefficients of fluid-particle interaction is known. The present study is…
This work presents a novel numerical investigation of the dynamics of free-boundary flows of viscoelastic liquid membranes. The governing equation describes the balance of linear momentum, in which the stresses include the viscoelastic…
The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…
We develop a framework for analyzing the momentum balance of laminar particle-laden flows based on immersed boundary methods, which solve the Navier-Stokes equations and resolve the particle surfaces. This framework differs from previous…