Related papers: Bridging Atomistic and Mesoscale Lithium Transport…
The concept of periodic structures has driven the development of advanced materials like photonic and phononic crystals. These metamaterials typically rely on complex repeating units or meta-atoms, limiting their adaptability after…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
We consider basic and easily extendible transport formulations for lithium batteries consisting of an anode (Li-foil), a separator (polymer electrolyte), and a composite cathode (composed of electrolyte and intercalation particles). Our…
The increasing deployment of renewable energies requires three fundamental changes to the electric grid: more transmission lines, a flexibilisation of the demand and grid scale energy storage. Liquid metal batteries (LMBs) are considered…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
The Teff location of Pre-Main Sequence (PMS) evolutionary tracks depends on the treatment of over-adiabaticity. We present here the PMS evolutionary tracks computed by using the mixing length theory of convection (MLT) in which the…
Preliminary low-thrust spacecraft mission design is a global search problem characterized by a complex solution landscape, multiple objectives, and numerous local minima. During this phase, mission parameters are often not yet fully…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
Cells control the size and organization of biomolecular condensates formed by liquid-liquid phase separation (LLPS), but multiple mechanisms likely contribute to this control and remain to be fully elucidated. Here we propose a…
When clustering molecular dynamics (MD) trajectories into a few metastable conformational states, the Markov state models (MSMs) assumption of timescale separation between fast intrastate fluctuations and rarely occurring interstate…
Atomistic simulations provide valuable insights into the physical processes governing material behavior. However, their applicability is fundamentally constrained by the limited time scales accessible to brute-force simulations. This…
Predicting the extreme hydrodynamic response of porous and architected lattice materials is a fundamental challenge in high energy density physics, where shock-induced pore collapse, baroclinic vorticity, and anomalous kinetic and…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…
Here, using unique in-situ liquid secondary ion mass spectroscopy on isotope-labelled solid-electrolyte-interphase (SEI), assisted by cryogenic transmission electron microscopy and constrained ab initio molecular dynamics simulation, for…
The migration motion of defects in metal halide perovskites quantum dots (MHPQDs) results in charge-carrier trapping become more complicated. We study two-step trapping mediated by mobile defects between the ground state of MHPQDs and a…