Related papers: Solvation Structures and Ion Dynamics of CaCl$_2$ …
This paper presents a comprehensive exposition of a spontaneous laser model for a resonant semi-classical system of radiation and ion cluster-solvated rotating water molecules, which have subtly variable moments of inertia. In this system,…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (PAA) have been performed. Water and counterions were taken…
Solvation, the result of the complicated interplay between solvent-solute and solvent-internal interactions, is one of the most important chemical processes. Consequently, a complete theoretical understanding of solvation seems a heroic…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
We propose a framework to study the spatio-temporal evolution of liquid-liquid phase separation of weak polyelectrolytes in ionic solutions. Unlike strong polyelectrolytes, which carry a fixed charge, the charge state of weak…
Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
Biological water is an ionic solution containing both monovalent and divalent ions. However, the effects of divalent ions on the dynamics of biological water remain largely unknown. Here, we investigate how the transport dynamics of water…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
Clays control carbon, water and nutrient transport in the lithosphere, promote cloud formation5 and lubricate fault slip through interactions among hydrated mineral interfaces. Clay mineral properties are difficult to model because their…
Cementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain insufficiently resolved. Here, classical molecular dynamics…
We initiate a holographic study of coupling-dependent heavy ion collisions by analysing for the first time the effects of leading-order, inverse coupling constant corrections. In the dual description, this amounts to colliding gravitational…
A molecular cluster's inner valence ionized state undergoes autoionization, which is nonlocal by nature. In a molecular system, when the inner valence's ionization potential (IP) is higher than the double ionization energy (DIP), it is…