Ionic liquids with intermediate nonpolar cationic side-chain lengths are known to have nanoscale spatial heterogeneities tail domains separated by a continuous polar network. In this work, we use coarse-grained molecular dynamics simulations show that, when the side chain is sufficiently long, due stronger van der Waals interactions between chains, structure of ionic goes through transition from spatially heterogeneous liquid crystalline-like. For XMIm+/NO3– liquids, change occurs number...

Significance Upon cooling, the liquid dynamics generally slow down, with a rate that either keeps constant for strong or monotonically increases fragile one. However, water, silica, and some metallic liquids do not obey this general rule exhibits maximum. This unusual phenomenon is known as fragile-to-strong transition its origin remains very controversial. Here we show fragility of water only apparent it originates from crossover between high-temperature without locally favored structures...

Abstract Inherited the advantages of inorganic salts and organic solvents, ionic liquids (ILs) exhibit many superior properties allowing them promising green solvents for future. Although it has been widely acknowledged that unique features ILs originate from their dual nature, its microscopic physical origin still remains blurry. In this work, by comparing ion/molecule cage structures obtained molecular dynamics simulations seven prototypic liquids—a molten salt, four ILs, a strongly polar...

Water displays a vast array of unique properties, known as water's anomalies, whose origin remains subject to hot debate. Our aim in this article is provide unified microscopic physical picture anomalies terms locally favored structures, encompassing both thermodynamic and dynamic which are often attributed different origins. We first identify structures via structural descriptor that measures local translational order direct evidence they have hierarchical impact on the anomalies. At each...

Significance Water is the most essential yet mysterious liquid on our planet. One fundamental question whether a liquid–liquid critical point (LLCP) exists in water. However, inevitable crystallization of ice region where LLCP might be located makes experimental search exceptionally challenging. Here we propose to detect as intersection between thermodynamic and dynamical fluctuation maxima lines phase diagram. This unique approach suggests that real water around 184 K 173 MPa. contrary...

Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer simulations of three popular models and analysis recent scattering experiment data, we show that, the structure factor water, there are two overlapped peaks hidden apparent "first diffraction peak", one which corresponds to neighboring O-O distance as...

Recent experiments suggested that ATP can effectively stabilize protein structure and inhibit aggregation when its concentration is less than 10 mM, which significantly lower cosolvent concentrations required in conventional mechanisms. The ultrahigh efficiency of suggests a unique mechanism fundamentally different from previous models cosolvents. In this work, we used molecular dynamics simulation to study the interactions ATPs with three proteins: lysozyme, ubiquitin, malate dehydrogenase....

Ions exhibit highly ion-specific complex behaviours when solvated in water, which remains a mystery despite the fundamental importance of ion solvation nature, science, and technology. Here we explain these properties by ion-induced hierarchical dipolar, translational, bond-orientational orderings hydration shell under competition between ion-water electrostatic interactions inter-water hydrogen bonding. We first characterise this new length λHB(q), explaining effects on solution dynamics....

The microscopic structure of liquid water has been believed to be the key understanding unique properties this extremely important substance. Many structural descriptors have developed for revealing local order in water, but their are still not well understood. essential difficulty comes from fluctuations due thermal noise, which intrinsic state. most popular and widely used index (LSI) d5. Recently, Russo Tanaka [Nat. Commun. 3, 3556 (2014)] introduced a new descriptor ζ measures...

A direct signature of tetrahedral ordering is revealed in the scattering function silica and other materials.

In many applications, ionic liquids (ILs) work in a nonequilibrium steady state driven by an external electric field. However, how the field changes structure and dynamics of ILs its underlying mechanism still remain poorly understood. this paper, coarse-grained molecular simulations were performed to investigate 1-ethyl-3-methylimidazolium nitrate ([EMIm][NO3]) under static The ion cage was found play essential role determining structural dynamic properties IL system. With weak or moderate...

Water and silica are the most important materials with local tetrahedral symmetry. They have similar crystalline polymorphs exhibit anomalous density maximum in liquid state. However, water also show very different characteristics. For instance, of varies much more sharply than that near as temperature changes. More notably, is a good glass-former, but an extremely poor one. The physical origins these similarities differences still remain elusive, due to lack microscopic understanding...

We propose a novel method to correct the chromatic dispersion in planar waveguide with volume holograms fabricated by three-step exposure technique. The 532 nm green laser is used illuminate holographic plate three groups of different angles for achieving desired holograms. When it waveguide, original display can be corrected and an image real color obtained. experiments are performed, results good agreement theory. It believed that this technique way problems systems future.

The electric fields of ionic liquids are only slightly higher than those common molecular solvents, and strongly structure-dependent; they noticeably decrease with anion size because increased separation ions, as the alkyl chain elongates due to increasing spatial heterogeneity. These were key results vibrational Stark effect spectroscopy dynamics simulations.

Recently, traditional flame retardant finishing with a single metal compound has been rarely applied owing to its low effectiveness and durability. This study reports ion in combination surface photografting modification (M/P technology) as novel approach incorporate an inorganic–organic hybrid structure containing Fe3+ onto the of polyamide (PA) 66 fabric. Specifically, PA fabric was first surface-modified presence acrylic acid (AA) N,N′-methylene bisacrylamide (MBAAn) during pretreatment...

Water has anomalous thermodynamic and kinetic properties distinct from ordinary liquids. The famous examples are the density maximum at 4 °C viscosity decrease upon pressurization. presence of second critical point been considered to be responsible for these anomalies since its discovery in ST2 water. Recently, existence confirmed firmly TIP4P/2005, which is one most successful classical models water, by Debenedetti et al. [Debenedetti Science 2020, 369, 289]. Here, we study water structure...

Due to the unique structure and special physical chemical properties, carbon nanotubes (CNTs) have potential applications in supercapacitors. Recently, CNTs their composites as a kind of supercapacitor electrode material been made many achievements. In this paper, CNTs/TiO2 composite was prepared successfully with hydrothermal method, used material. After tests on surface chemistry electrochemical property, it found that: (1) capacitance increased by 56%, compared pure electrode, (2) after...

In the absence of an external electric field, it has already been known that ion clusters are formed instantaneously in moderately concentrated ionic solutions. this work, we use molecular dynamics (MD) simulations to investigate changes structural, dynamic, and transport properties a sodium chloride solution under field from cluster perspective. Our MD simulation results indicate that, with strong E (≥0.1 V/nm) applied, become smaller less net charged, structures as well anisotropic. The...

Structure flexibility is essential for the biological function of proteins. At same time, many proteins need to discriminate ligands with subtle differences, one example being ion selectivity. Investigating mechanisms by which flexible achieve such precise discrimination crucial advancing our understanding their functions. In this work, we study transporter KCC4, undergoes continuous conformation changes during transport and can realize K+ over Na+ Our findings reveal that center binding...

Unmanned Aerial Vehicles (UAVs) play an extremely important role in real-time object detection for maritime emergency rescue missions. However, marine accidents often occur low-visibility weather conditions, resulting poor image quality and a lack of samples, which significantly reduces accuracy. To tackle these issues, we propose GD-Det, low-data model with high accuracy, specifically designed to handle limited sample sizes low-quality images. The is primarily composed three components: (i)...

This paper introduces an easy single-step process for preparing the supercapacitor electrode from carbon nanotubes (CNTs) which were directly grown on a nickel foam framework by chemical vapor deposition (CVD) technique. Due to hierarchical porous structure and robust CNT-metal contacts, present exhibits better capacitive performance lower internal resistance than regular transfer method. Its specific capacitance of 25 F/g is 127 % higher value prepared work proposes simple, effective...

Reversible interaction between intrinsically disordered proteins (IDPs) is considered as the driving force for liquid-liquid phase separation (LLPS), while detailed description of such a transient process still remains challenge. And mechanisms underlying behavior IDP interaction, example, possible relationship with its inherent conformational fluctuations and sequence features, remain elusive. Here, we use atomistic molecular dynamics (MD) simulation to investigate reversible association...