相关论文: Molecular dynamics study on the microstructure of …
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Droplet formation has emerged as an essential concept for the spatiotemporal organisation of biomolecules in cells. However, classical descriptions of droplet dynamics based on passive liquid-liquid phase separation cannot capture the…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
I have carried out numerical first principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and an ordered FCC…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
The predissociation dynamics of lithium iodide (LiI) in the first excited A-state is investigated for molecules in the gas phase and embedded in helium nanodroplets, using femtosecond pump-probe photoionization spectroscopy. In the gas…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
We present experiments on RBCs that flow through microcapillaries under physiological conditions. We show that the RBC clusters form as a subtle imbrication between hydrodynamics interaction and adhesion forces because of plasma proteins.…
We have carried out the first quantum dynamics calculations on ultracold atom-diatom collisions in isotopic mixtures. The systems studied are spin-polarized 7Li + 6Li7Li, 7Li + 6Li2, 6Li + 6Li7Li and 6Li + 7Li2. Reactive scattering can…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Lithium-ion batteries (LIBs) are the leading technology used in consumer electronics, electric vehicles, and grid-level electrochemical energy storage applications. The ever-increasing use of LIBs has highlighted a gap in understanding of…