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The bulk self diffusion of the ethylammonium cation and the nitrate anion can both be described by respective single diffusion coefficients. Diffusion of the anion is 1.7 times higher than that of the cation. This indicates no tight…
The increasing sensitivity and resolution of ground-based telescopes have enabled the detection of gas-phase complex organic molecules (COMs) across a variety of environments. Many of the detected species are expected to form on the icy…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
The low melting point of room temperature ionic liquids is usually explained in terms of the presence of bulky, low symmetry and flexible ions, with the first two factors related to the lattice energy while an entropic effect is attributed…
In recent years, several aromatic molecules (benzene-based rings) have been detected in the cold molecular cloud TMC-1, with its CN-derivative, benzonitrile (c-C$_6$H$_5$CN), also identified in other nearby cold sources. However, observed…
We propose several versions of primitive models of room temperature ionic liquids (RTILs) and develop a mean spherical approximation (MSA)-type theory for their description. RTIL is modeled as a two-component mixture of hard-sphere anions…
In this article, we study the transport properties of superconcentrated electrolytes using Molecular Dynamics simulations, which have been shown experimentally to retard elemental dissolution in vanadium containing cathode materials. Five…
The limitations of conventional conductive agents in lithium-ion batteries, such as carbon black and graphite flakes, have driven the search for high-performance alternatives. Carbon nanotubes (CNTs) and graphene offer exceptional…
Epitaxial thin films of La0.7Ba0.3MnO3 manganite, deposited using Chemical Solution Deposition technique, were irradiated by 200 MeV Ag+15 ions with a maximum ion dose up to 1x10^12 ions/cm2. Temperature- and magnetic field-dependent…
Flows driven by photons have been studied for almost a century, and a quantitative description of the radiative forces on atoms and ions is important for understanding a wide variety of systems with outflows and accretion disks, such as…
We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr$_3$[C$_2$N]$_2$ crystal. The nearly colorless, centrosymmetric Sr$_3$[C$_2$N]$_2$ crystallizes in a monoclinic…
We show here that the yttrium is immiscible and precipitates with various sizes in the body centred cubic V$_{0.6}$Ti$_{0.4}$ alloy superconductor. The number and size of the precipitates are found to depend on the amount of yttrium added.…
Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the literature: excess molar functions (enthalpies,…
The studies of the complex organic molecular lines towards the hot molecular cores at millimeter and submillimeter wavelengths provide instructive knowledge about the chemical complexity in the interstellar medium (ISM). We present the…
Class-Incremental Learning (CIL) aims to learn a classification model with the number of classes increasing phase-by-phase. An inherent problem in CIL is the stability-plasticity dilemma between the learning of old and new classes, i.e.,…
The device of electric double-layer transistor (EDLT) with ionic liquid has been employed as an effective way to dope carriers over a wide range, which can induce metallic state, magnetic reconstruction and superconducting transition.…
Designing materials with targeted lattice thermal conductivity (LTC) demands electronic-level insight into chemical bonding. We introduce two bonding descriptors, namely normalized negative integrated crystal orbital Hamilton populations…
The transport of motile entities across modulated energy landscapes plays an important role in a range of phenomena in biology, colloidal science and solid-state physics. Here, an easily implementable strategy that allows for the collective…
The study of complex nitrogen (N)-bearing molecules is essential for probing the physical and chemical evolution of star-forming regions. In this paper, we present the identification of rotational emission lines from several complex…
Exploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force Field (ReaxFF) molecular dynamics (MD)…