Related papers: Bridging Atomistic and Mesoscale Lithium Transport…
In this work we study the assisted translocation of a polymer across a membrane nanopore, inside which a molecular motor exerts a force fuelled by the hydrolysis of ATP molecules. In our model the motor switches to its active state for a…
We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT)…
We report on resistive switching of memristive electrochemical metallization devices using 3D kinetic Monte Carlo simulations describing the transport of ions through a solid state electrolyte of an Ag/TiO$_{\text{x}}$/Pt thin layer system.…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
Mobile energy storage devices (MESDs) operate as medium- or large-sized batteries that can be loaded onto electric trucks and connected to charging stations to provide various ancillary services for distribution grids. This paper proposes a…
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…
Magnetohydrodynamic (MHD) turbulence plays a central role in many astrophysical processes in the interstellar medium (ISM), including star formation and cosmic-ray transport and acceleration. MHD turbulence can be decomposed into three…
Open quantum many body systems describe a number of experimental platforms relevant for quantum simulations, ranging from arrays of superconducting circuits to ultracold atoms in optical lattices. Their theoretical understanding is hampered…
An advanced transmutation method is suggested that the long-lived Minor Actinides (MAs) in the spent fuel can be efficiently transmuted in the candidate Accident Tolerant Fuel (ATF). The transmutation of MAs is investigated through the…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
Layered transition-metal dichalcogenides (TMDs) host competing electronic states that can be tuned by external perturbations, providing a platform to explore the interplay between disorder, electronic structure, and quantum transport. Here…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…
In this work, we investigate the underlying physical mechanism for electric-field induced resistive switching in Au/MoS2/Au based memristive devices by combining reactive Molecular Dynamics (MD) and ab-initio quantum transport calculations.…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…