Electronic paddle-wheels in a solid-state electrolyte.

Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies is hindered by the lack of a thorough understanding of their ion conduction mechanisms. In SSICs containing molecular ions, rotational dynamics couple with translational diffusion to create a paddle-wheel effect that facilitates conduction.

Dielectric Saturation in Water from a Long-Range Machine Learning Model.

Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a local description of atomic environments to achieve this scalability. These local descriptions result in short-range models that neglect long-range interactions necessary for processes like dielectric screening in polar liquids.

Microstructures of Choline Amino Acid based Biocompatible Ionic Liquids.

Bio-compatible ionic liquids (Bio-ILs) represent a class of solvents with peculiar properties and exhibit huge potential for their applications in different fields of chemistry. Ever since they were discovered, researchers have used bio-ILs in diverse fields such as biomass dissolution, CO sequestration, and biodegradation of pesticides. This review highlights the ongoing research studies focused on elucidating the microscopic structure of bio-ILs based on cholinium cation ([Ch] ) and amino acid ([AA] ) anions using the state-of-the-art and classical molecular dynamics (MD) simulations.

How NaFTA salt affects the structural landscape and transport properties of PyrrFTA ionic liquid.

Recently, it has been demonstrated that ionic liquids (ILs) with an asymmetric anion render a wider operational temperature range and can be used as a solvent in sodium ion batteries. In the present study, we examine the microscopic structure and dynamics of pure 1-methyl-1-propylpyrrolidinium fluorosulfonyl(trifluoromethylsulfonyl)amide (PyrrFTA) IL using atomistic molecular dynamics simulations. How the addition of the sodium salt (NaFTA) having the same anion changes the structural landscape and transport properties of the pure IL has also been explored.

Heterogeneity and Nanostructure of Superconcentrated LiTFSI-EmimTFSI Hybrid Aqueous Electrolytes: Beyond the 21 m Limit of Water-in-Salt Electrolyte.

Ionic liquids such as EmimTFSI (1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide) have been found to improve the solubility of LiTFSI salt in water-in-salt electrolyte (WiSE) from 21 to 60 m. However, the molecular origin of such enhancement in the solubility is still unknown. In the present work, we elucidate the microscopic structures of LiTFSI-EmimTFSI-based hybrid aqueous electrolytes and compare them with the structure of LiTFSI-based WiSE using molecular dynamics simulations.

An Overview of Structure and Dynamics Associated with Hydrophobic Deep Eutectic Solvents and Their Applications in Extraction Processes.

Recent development of novel water-immiscible green solvents known as hydrophobic deep eutectic solvents (HDESs) has opened the gates for applications requiring media where the presence of water is undesirable. Ever since they were prepared, researchers have used HDESs in diverse fields such as extraction processes, CO sequestration, membrane formation, and catalysis. The structure and dynamics associated with the species comprising HDESs guide their suitability for specific applications.

Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface.

We use constant potential molecular dynamics simulations to investigate the interfacial structure of the cholinium glycinate biocompatible ionic liquid (bio-IL) sandwiched between graphite electrodes with varying potential differences. Through number density profiles, we observe that the cation and anion densities oscillate up to ∼1.5 nm from the nearest electrode.

First-principles based theoretical investigation of impact of polyolefin structure on photooxidation behavior.

Despite their mass production and large applications, polyolefins' stability and durability toward the air, moisture, and weather resistance is a challenge for the ecosystem. After long-term exposure to ultraviolet (UV) radiation or high-temperature or erosion, polyolefins undergo degradation generating microplastics (MPs). The MPs generated after the degradation of these polyolefins are hazardous for the ecosystem.

Unique and generic structural features of cholinium amino acid-based biocompatible ionic liquids.

Cholinium amino acid-based (Ch-AA) biocompatible ionic liquids (bio-ILs) are synthesized from renewable components and are efficiently used for biomass processing. However, their microscopic structural features that lead to their application as biomass solvents remain undetermined. Herein, we use atomistic simulations to investigate the structures of six different Ch-AA bio-ILs up to the nanometer length scale and demonstrate that, depending on the anion side chain structure, the respective IL exhibits structural ordering at different length scales.

Intercalation-deintercalation of water-in-salt electrolytes in nanoscale hydrophobic confinement.

Intercalation-deintercalation of water-in-salt (WIS) electrolytes in nanoscale confinement is an important phenomenon relevant to energy storage and self-assembly applications. In this article, we use molecular simulations to investigate the effects of intersurface separation on the structure and free energy underlying the intercalation-deintercalation of the Li bis(trifluoromethane)sulfonimide ([Li][TFSI]) water-in-salt (WIS) electrolyte confined between nanoscale hydrophobic surfaces. We employ enhanced sampling to estimate the free energy profiles for the intercalation behaviour of WIS in confining sheets at several intersurface separations.

Distinct Solvation Structures of CO and SO in Reline and Ethaline Deep Eutectic Solvents Revealed by AIMD Simulations.

Deep eutectic solvents (DESs) are emerging as an alternative media for the sequestration of greenhouse gases such as CO and SO. Herein, we performed ab initio molecular dynamics (AIMD) simulations to elucidate the solvation structure around CO and SO in choline chloride-based DESs, namely, reline and ethaline. We show that in all four systems the structures of the nearest neighbor shells around these molecules are distinct.

Molecular dynamics investigation of wetting-dewetting behavior of reline DES nanodroplet at model carbon material.

Deep eutectic solvents (DESs) have emerged as a promising class of solvents for application in nanotechnology, particularly for designing new functional nanomaterials based on carbon. Here, we have employed molecular dynamics simulations to understand the structuring of choline chloride and urea-based DES, reline, nanodroplets on carbon sheets with varying strength of the DES-sheet interaction potentials. The wetting-dewetting nature of reline has been investigated by analyzing simulated contact angles formed by its nanodroplets on the carbon sheets.

Molecular dynamics investigation of wetting-dewetting behavior of model carbon material by 1-butyl-3-methylimidazolium acetate ionic liquid nanodroplet.

In order to comprehend the wetting-dewetting behavior of a solid surface by a liquid, it is crucial to contemplate both the surface flexibility and the interactions involved. Herein, by employing molecular dynamics simulations, we aim to understand the structural changes in 1-butyl-3-methylimidazolium acetate ([bmim][Ac]) ionic liquid (IL) nanodroplets on model carbon sheets with varying IL-sheet interaction potentials along with the flexibility of the carbon sheet. The extent of the wetting is estimated by computing the average contact angle formed by [bmim][Ac] nanodroplets on the sheet surface.