Related papers: Complex ion formation in liquid Ag-Se alloys
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink…
A combination of experimental measurements and numerical simulations are used to characterize the mechanical and electrochemical response of thin film amorphous Si electrodes during cyclic lithiation. Parameters extracted from the…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
Formation and dynamics of an Al(OH)_3 precipitation ring is studied by diffusing NaOH into a gel containing AlCl_3. Limited feeding of the outer electrolyte (NaOH) is found to yield an intricate ring-dynamics which involves stopping and…
We compare the percolation loci for chemical clusters with the liquid-solid transition in the temperature-density phase diagram. Chemical clusters are defined as sets of particles connected through particle-particle bonds that last for a…
Understanding the mechanical interplay between silicon anodes and their surrounding solid-electrolyte interphase (SEI) is essential to improve the next generation of lithium-ion batteries. We model and simulate a 2D elliptical silicon…
The Adam-Gibbs (AG) relation connects the dynamics of a glass-forming liquid to its the thermodynamics via. the configurational entropy, and is of fundamental importance in descriptions of glassy behaviour. The breakdown of the…
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized…
We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows…
A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…
A thick electrode with high areal capacity has been developed as a strategy for high-energy-density lithium-ion batteries, but thick electrodes have difficulties in manufacturing and limitations in ion transport. Here, we reported a new…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
Complex organic molecules (COMs) have been observed in comets, hot cores and cold dense regions of the interstellar medium. It is generally accepted that these COMs form on icy dust grain through the recombination reaction of radicals…
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and…
We present a modelling framework for the dynamics of cells structured by the concentration of a micromolecule they contain. We derive general equations for the evolution of the cell population and of the extra-cellular concentration of the…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed, including ionic and electronic degrees of freedom.…