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In a recent work, we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement settings. In this work, we shall study this metric in detail, demonstrating its ability to reveal the existence of a fine-tuned interplay between the local structure and energetics in liquid water. This molecular principle enables the establishment of an extended hydrogen bond network, while simultaneously allowing for the existence of network defects by compensating for uncoordinated sites. By studying different water models and different temperatures encompassing both the normal liquid and the supercooled regime, this molecular mechanism will be shown to underlie the two-state behavior of bulk water. In addition, by studying functionalized self-assembled monolayers and diverse graphene-like surfaces, we shall show that this principle is also operative at hydration and nanoconfinement conditions, thus generalizing the validity of the two-liquid scenario of water to these contexts. This approach will allow us to define conditions for wettability, providing an accurate measure of hydrophobicity and a reliable predictor of filling and drying transitions. Hence, it might open the possibility of elucidating the active role of water in the broad fields of biophysics and materials science. As a preliminary step, we shall study the hydration structure and hydrophilicity of graphene-like systems (parallel graphene sheets and carbon nanotubes) as a function of the confinement dimensionality. [ABSTRACT FROM AUTHOR]

Due to fascinating physical properties powered by remarkable progress in chemical vapor deposition of high-quality epilayers, diamond thin films attract great attention for fabrication of nitrogen-vacancy-based solid-state spin systems capable of operating in ambient conditions. To date, diamond heteroepitaxy via bias-enhanced nucleation is an unavoidable method for reliable wafer-scale film manufacturing. In this work, we analyze the coalescence phenomena in nitrogen doped, heteroepitaxial diamond epilayers, with a particular focus on their specific role in the annihilation of macroscopic crystal irregularities such as grain boundaries, non-oriented grains, and twinned segments. Here, we also report on the growth mechanism for the "primary" crystal orientation along with a predominant formation of two different types of boundaries highlighting the {011}-type as a main source of the crystal lattice irregularities. [ABSTRACT FROM AUTHOR]

Hybrid spin-mechanical systems offer a promising platform for advancing quantum science and technology. However, practical implementation of applications within these hybrid quantum systems demands the seamless integration of supplementary physical components. In this context, we present a proposal for a multi-mode spin-mechanical setup, featuring the utilization of three-mode coupling nanomechanical carbon nanotube (CNT) resonators. These resonators interact with each other via a phase-dependent phonon-exchange mechanism, which is coupled to the same nitrogen vacancy (NV) centers in diamond. Based on the modulation of the phonon–phonon coupling phase and leveraging the triple Fano-like resonance phenomenon, a tripling of electromagnetically induced transparency (EIT) becomes achievable within the system. This tripling is accompanied by swift dispersion, leading to a subtle advancement or delay in outcomes. The phenomenon of triple Fano-like resonance, alongside the resulting triple EIT, engenders noteworthy slow-to-fast and fast-to-slow light effects, which is theoretically demonstrated in CNT resonators, with both identical and distinct frequencies. The findings underscore that CNT resonators with varying frequencies can evoke a more pronounced transition in the slow–fast–slow and fast–slow–fast light effects. This study lays the foundation for the application of phonon-mediated optical information storage and processing. [ABSTRACT FROM AUTHOR]

Many researchers observed enhanced water flow through carbon nanotubes (CNTs) and attributed the reason to large slips. Even after taking significant slip effects into account, there remain unaddressed observations of significant improvements in flow rates. As CNTS are deformable, we represent nanotubes with a deformable-wall using a linear pressure–area relationship. We assume lubrication assumption, and using the properties of nanoconfined water, we derive the model for deformable-nanotubes. We validated our derived model in its limiting cases with the previously reported results in the literature. We compare the predictions by our deformable-wall and rigid-wall model with the experimental results and the MD-simulation predictions by multiple literature studies. Many studies were well-predicted by the rigid-wall model with slips. However, we find that there are many studies with high porosity and thin wall tubes, where elasticity or deformability of the tube is essential in modeling, which is well-predicted by our deformable-wall model with slips. In our study, we focus on investigating the impact of two key factors: the deformability, and the slip length on the flow rate. We find that the flow rate inside the tube increases as the deformability increases or the thickness T and elastic modulus E of the tube-wall decrease). We also find that the flow rate in deformable tubes scales as m ˙ deformable ∼ 1 / α 0 for (Δ p / α A o ) ≪ 1 , m ˙ deformable ∼ 1 / α for (Δ p / α A o ) ∼ O (10 − 1) and m ˙ deformable ∼ α 2 for (Δ p / α A o ) ∼ O (1). Further, for a given deformability, the percentage change in flow rate in the smaller diameter of the tube is much larger than the larger diameter. As the tube diameter decreases for the given pressure, Δ m ˙ / m ˙ increases. We find that for rigid-tube, the flow rate varies m ˙ rigid ∼ Δ p , whereas for the deformable-tubes, the flow rate scales as m ˙ deformable ∼ Δ p 2 for (Δ p / α A o ) ∼ O (10 − 1) , and finally to m ˙ deformable ∼ Δ p 3 for (Δ p / α A o ) ∼ O (1). We further find that slip also significantly increases flow rate, but, deformability has more substantial effect. [ABSTRACT FROM AUTHOR]

It is a known and experimentally verified fact that the flow of pressure-driven nanoconfined fluids cannot be accurately described by the Navier–Stokes (NS) equations with non-slip boundary conditions, and the measured volumetric flow rates are much higher than those predicted by macroscopical continuum models. In particular, the flow enhancement factors (the ratio between the flow rates directly measured by experiments or simulations and those predicted by the non-slip NS equation) reported by previous studies have more than five orders of magnitude differences. We showcased an anomalous phenomenon in which the flow enhancement exhibits a non-monotonic correlation with fluid pressure within the carbon nanotube with a diameter of 2 nm. Molecular dynamics simulations indicate that the inconsistency of flow behaviors is attributed to the phase transition of nanoconfined fluid induced by fluid pressures. The nanomechanical mechanisms are contributed by complex hydrogen-bonding interactions and regulated water orientations. This study suggests a method for explaining the inconsistency of flow enhancements by considering the pressure-dependent molecular structures. [ABSTRACT FROM AUTHOR]

The sluggish oxygen evolution reaction (OER) in overall electrocatalytic water splitting poses a significant challenge in hydrogen production. A series of transition metal phosphides are emerging as promising electrocatalysts, effectively modulating the charge distribution of surrounding atoms for OER. In this study, a highly efficient OER electrocatalyst (CoP-CNR-CNT) was successfully synthesized through the pyrolysis and phosphatization of a Co-doped In-based coordination polymer, specifically InOF-25. This process resulted in evenly dispersed CoP nanoparticles encapsulated in coordination polymer-derived carbon nanoribbons. The synthesized CoP-CNR-CNT demonstrated a competitive OER activity with a smaller overpotential (η10) of 295.7 mV at 10 mA cm-2 and a satisfactory long-term stability compared to the state-of-the-art RuO2 (η10 = 353.7 mV). The high OER activity and stability can be attributed to the high conductivity of the carbon network, the abundance of CoP particles, and the intricate nanostructure of nanoribbons/nanotubes. This work provides valuable insights into the rational design and facile preparation of efficient non-precious metal-based OER electrocatalysts from inorganic–organic coordination polymers, with potential applications in various energy conversion and storage systems. [ABSTRACT FROM AUTHOR]

The carbon nano-peapod is a representative structure with interlayer van der Waals (vdW) interactions, in which encapsulated fullerene molecules play a critical role in modulating the transport properties of the carbon nanotubes (CNTs). In particular, their influence on the thermal transport characteristics has been the focal point of considerable attention. In this study, we trained an accurate machine learning potential for fullerene-encapsulated CNTs based on the efficient NEP model to investigate their thermal properties. Using equilibrium molecular dynamics simulation along with the spectral decomposition method for thermal conductivity, we find that the thermal conductivity of fullerene-encapsulated CNTs is roughly 55 % lower than that of empty CNTs, aligning with experimental observations for CNT bundles with fullerene encapsulation [Kodama et al., Nat. Mater. 16, 892 (2017)]. The research suggests that weak vdW interactions between both the fullerene and CNTs, as well as between fullerene molecules themselves, hinder phonon propagation. The encapsulated fullerene contributes to an increase in phonon scattering within the CNTs, ultimately leading to a reduction in thermal conductivity. We utilized machine learning potential to investigate the structure of fullerene-encapsulated CNTs and their heat transport property. This approach provides valuable insights for performance research of complex systems featuring interlayer vdW interactions. [ABSTRACT FROM AUTHOR]

Programmable locomotion of molecules inside the carbon nanotube (CNT) has a significant role in controlling the reactions and delivery systems based on nanotubes. Using molecular dynamics (MD) simulations as well as the theoretical approach, we evaluate the oscillation of C60 inside the CNTs that are subjected to strain gradients from both sides. The molecular dynamics simulations are implemented by LAMMPS open-source software. Using this program, the van der Waals (vdW) interactions are established between C60 and nanotube, and the simulations are performed in canonical ensemble. The strain gradient applied on CNT provides the restoring force of the oscillation of C60. The potential energy of fullerene finds the minimum value at the unstrained region of CNT, which makes it the equilibrium point of oscillation. The amplitude of the oscillations is shown to be related to the thermal energy of C60. The frequency of the oscillations depends on the magnitude of the strain gradient applied on the nanotubes. At higher strain gradients of CNTs, we observe the increase in the frequency due to the increase in the restoring force acting on the fullerene molecule. We exploit the strained carbon nanotubes to control the position of C60 inside the nanotube. It has been shown that by changing the strain gradient of CNT, it is possible to steer the locomotion of C60 to different points inside the nanotube. [ABSTRACT FROM AUTHOR]

For over half a century, traditional silicon-based integrated circuits (ICs) have been the basis of computational electronics and are widely used in computers, cell phones, and other fields. With the rapid development of human society, silicon-based semiconductor technology is approaching its physical and engineering limits. Our increasing diversity of non-traditional computing needs, such as ultra-small, ultra-fast, ultra-low-power wearables, and space radiation protection, is driving the search for new electronic materials. Semiconducting single-walled carbon nanotubes (s-SWCNTs) have many excellent electrical properties, such as high carrier mobility and high ballistic transport, making them strong candidates for new semiconductor materials in the post-Moore era. Carbon-based electronic technology has been developed for over 20 years, and the fundamental issues such as the material purification of s-SWCNTs, preparation prospects of s-SWCNT-based field-effect transistors (CNT FETs), and device physics based on CNT FETs have been basically solved. However, the chiral diversity of s-SWCNTs may lead to problems such as fluctuations in the electrical performance of CNT FETs, limiting the application of s-SWCNTs in high-end ICs. Monochiral s-SWCNTs not only have excellent electrical properties but also have a controllable structure and uniformity, which are crucial for the high-end IC of CNTs. However, some problems exist in the purity and yield of monochiral s-SWCNT preparation and the optimization of monochiral CNT FETs. Therefore, the chiral sorting of CNTs is reviewed in this paper, and the progress of polymer reprocessing in chiral separation is highlighted. Then, the research progress of monochiral CNT FETs is introduced, and possible development directions are summarized and analyzed. Finally, the application prospects of chiral-enriched s-SWCNTs include challenges and future opportunities. [ABSTRACT FROM AUTHOR]

We report on the studies of conduction mechanism, direct current conductance, and 1 f -noise of cellulose nanofiber (CNF) and multiwalled carbon nanotube (MWCNT) composites. The composites were characterized by x-ray diffraction, Fourier transform infrared spectroscopy, and field emission scanning electron microscopy. The temperature- and voltage-dependence of the dc conductance Σ were, respectively, probed to investigate the charge transport mechanism and the electrical response of the composite. At room temperature, the increase in Σ with wt. % of MWCNT ϕ showed typical percolation behavior. The Σ − T behavior was fitted to the combination of one-dimensional variable range hopping and the fluctuation-induced tunneling, which were attributed to hopping of charge carriers through 1D MWCNTs and the tunneling of charge carriers between the bundles of MWCNTs, respectively. The non-Ohmic electrical conduction was characterized by the onset voltage V 0 (T) which scaled with Ohmic conductance Σ 0 as V 0 (T) ∼ Σ 0 (T) x T , with x T being the onset exponent increased with ϕ. A scaling description based on the data collapse method was adopted to find the parameters V 0 (T) and x T. The noise power spectrum S V (f) followed the relation S V (f) ∼ V β with two different power-laws: β 1 in the Ohmic and β 2 in the non-Ohmic region (β 1 > --> β 2). Interestingly, this change in power-laws occurs at the same V 0 (T) obtained from Σ − V curves. A simple model was proposed to explain the noise behavior after V 0 (T). It is expected that such electrical characterization of CNF-MWCNT nanopaper composite would open up their possibility of application in flexible electronic devices, intelligent networks, sensors, and actuators. [ABSTRACT FROM AUTHOR]

Experimental observations unambiguously reveal quasi-frictionless water flow through nanometer-scale carbon nanotubes (CNTs). Classical fluid mechanics is deemed unfit to describe this enhanced flow, and recent investigations indicated that quantum mechanics is required to interpret the extremely weak water–CNT friction. In fact, by quantum scattering, water can only release discrete energy upon excitation of electronic and phononic modes in the CNT. Here, we analyze in detail how a traveling water molecule couples to both plasmon and phonon excitations within a sub-nanometer, periodic CNT. We find that the water molecule needs to exceed a minimum speed threshold of ∼50 m/s in order to scatter against CNT electronic and vibrational modes. Below this threshold, scattering is suppressed, as in standard superfluidity mechanisms. The scattering rates, relevant for faster water molecules, are also estimated. [ABSTRACT FROM AUTHOR]

The unique physical properties of carbyne, a novel carbon nanostructure, have attracted considerable interest in modern nanotechnology. While carbyne synthesis has been accomplished successfully using diverse techniques, the underlying mechanisms governing the carbon monoxide-dependent catalytic synthesis of endohedral carbyne remain poorly understood. In this simulation-based study, we investigate the synthesis of endohedral carbyne from carbon and carbon monoxide radicals in the presence of a nickel catalyst inside double-walled carbon nanotubes with a (5,5)@(10,10) structure. The outcome of our investigation demonstrates that the incorporation of the carbon atom within the Nin@(5,5)@(10,10) model system initiates the formation of an elongated carbon chain. In contrast, upon the introduction of carbon monoxide radicals, the growth of the carbyne chain is inhibited as a result of the oxidation of endohedral nickel clusters by oxygen atoms after the initial steps of nucleation. Our findings align with prior theoretical, simulation, and experimental investigations, reinforcing their consistency and providing valuable insights into the synthesis of carbyne-based nanodevices that hold promising potential for future advancements in nanotechnology. [ABSTRACT FROM AUTHOR]

We demonstrate a high electron conductivity (>102 S/cm and up to 103 S/cm) of tungsten suboxide W18O52.4−52.9 (or equivalently WO2.91−2.94) nanotubes (2–3 nm in diameter, ∼μm long). The conductivity is measured in the temperature range of 120–300 K by a four-probe scanning tunneling microscope in ultrahigh vacuum. The nanotubes are synthesized by a low-temperature and low-cost solvothermal method. They self-assemble in bundles of hundreds of nanotubes forming nanowires (∼μm long, few tens nm wide). We observe a large anisotropy of the conductivity with a ratio (longitudinal conductivity/perpendicular conductivity) of ∼105. A large fraction of them (∼65%–95%) shows a metallic-like, thermal activation-less electron transport behavior. Few of them, with a lower conductivity from 10 to 102 S/cm, display a variable range hopping behavior. In this latter case, a hopping barrier energy of ∼0.24 eV is inferred in agreement with the calculated energy level of the oxygen vacancy below the conduction band. This result is in agreement with a relative average concentration of oxygen vacancies of ∼3%, for which a semiconductor-to-metal transition was theoretically predicted. These tungsten suboxide nanostructures are prone to a wide range of applications in nanoelectronics. [ABSTRACT FROM AUTHOR]

Developing bifunctional catalysts for overall water splitting with high activity and durability at high current density remains a challenge. In an attempt to overcome this bottleneck, in this work, unique CoNiFe-layered double hydroxide nanoflowers are in situ grown on nickel-iron (NiFe) foam through a corrosive approach and following a chemical vapor deposition process to generate nitrogen-doped carbon nanotubes at the presence of melamine (CoNiFe@NCNTs). The coupling effects between various metal species act a key role in accelerating the reaction kinetics. Moreover, the in situ formed NCNTs also favor promoting electrocatalytic activity and stability. For oxygen evolution reaction it requires low overpotentials of 330 and 341 mV in 1M KOH and 1M KOH + seawater to drive 500 mA cm−2. Moreover, water electrolysis can be operated with CoNiFe@NCNTs as both anode and cathode with small voltages of 1.95 and 1.93 V to achieve 500 mA cm−2 in 1M KOH and 1M KOH + seawater, respectively. [ABSTRACT FROM AUTHOR]

The electric polarizability and the spread of the total position tensors are used to characterize the metallic vs insulator nature of large (finite) systems. Finite clusters are usually treated within the open boundary condition formalism. This introduces border effects, which prevent a fast convergence to the thermodynamic limit and can be eliminated within the formalism of periodic boundary conditions. Recently, we introduced an original approach to periodic boundary conditions, named Clifford boundary conditions. It considers a finite fragment extracted from a periodic system and the modification of its topology into that of a Clifford torus. The quantity representing the position is modified in order to fulfill the system periodicity. In this work, we apply the formalism of Clifford boundary conditions to the case of carbon nanotubes, whose treatment results in a particularly simple zigzag geometry. Indeed, we demonstrate that at the Hückel level, these nanotubes, either finite or periodic, are formally equivalent to a collection of non-interacting dimerized linear chains, thus simplifying their treatment. This equivalence is used to describe some nanotube properties as the sum of the contributions of the independent chains and to identify the origin of peculiar behaviors (such as conductivity). Indeed, if the number of hexagons along the circumference is a multiple of three, a metallic behavior is found, namely a divergence of both the (per electron) polarizability and total position spread of at least one linear chain. These results are in agreement with those in the literature from tight-binding calculations. [ABSTRACT FROM AUTHOR]

The unique one-dimensional structure and concomitant properties endow carbon nanotubes with special natures, rendering them with unlimited potential in nanotechnology-associated applications. The increasing popularity of carbon nanotubes has created a demand for greater scientific understanding of the characteristics of thermal transport in nanostructured materials. However, the effects of impurities, misalignments, and structure factors on the thermal conductivity of carbon nanotube films and fibers are still poorly understood. Carbon nanotube films and fibers were produced, and the parallel thermal conductance technique was employed to determine the thermal conductivity. The effects of carbon nanotube structure, purity, and alignment on the thermal conductivity of carbon films and fibers were investigated to understand the characteristics of thermal transport in the nanostructured material. The importance of bulk density and cross-sectional area was determined experimentally. The results indicated that single-walled carbon nanotube films and fibers generally have high thermal conductivity. The presence of non-carbonaceous impurities degrades the thermal performance due to the low degree of bundle contact. The prepared carbon nanotube films and fibers are very efficient at conducting heat. The structure, purity, and alignment of carbon nanotubes play a fundamentally important role in determining the heat conduction properties of carbon films and fibers. The thermal conductivity may present power law dependence with temperature. The specific thermal conductivity decreases with increasing bulk density. The specific thermal conductivity of carbon nanotube fibers is significantly higher than that of carbon nanotube films due to the increased degree of bundle alignment. At room temperature, a maximum specific thermal conductivity is obtained but Umklapp scattering occurs.

The temperature coefficient of resistivity (θ T) of carbon-based materials is a critical property that directly determines their electrical response upon thermal impulses. It could have metal- (positive) or semiconductor-like (negative) behavior, depending on the combined temperature dependence of electron density and electron scattering. Its distribution in space is very difficult to measure and is rarely studied. Here, for the first time, we report that carbon-based micro/nanoscale structures have a strong non-uniform spatial distribution of θ T. This distribution is probed by measuring the transient electro-thermal response of the material under extremely localized step laser heating and scanning, which magnifies the local θ T effect in the measured transient voltage evolution. For carbon microfibers (CMFs), after electrical current annealing, θ T varies from negative to positive from the sample end to the center with a magnitude change of >130% over <1 mm. This θ T sign change is confirmed by directly testing smaller segments from different regions of an annealed CMF. For micro-thick carbon nanotube bundles, θ T is found to have a relative change of >125% within a length of ∼2 mm, uncovering strong metallic to semiconductive behavior change in space. Our θ T scanning technique can be readily extended to nm-thick samples with μm scanning resolution to explore the distribution of θ T and provide a deep insight into the local electron conduction. [ABSTRACT FROM AUTHOR]

The impact of a time-varying external magnetic field on carbon nanotubes has been studied using Maxwell's equations in the mentioned articles. However, the Maxwell's equations are erroneously presented in the papers. The incorrect Maxwell's equations, their derivatives, and the Lorentz force equations have all been examined in this work. In this article, we have endeavored to ensure that the equations are formatted correctly and have made an effort to do so. We have made an effort to intuitively correct the equations' errors. We did not comment on the other portions of the mentioned articles; instead, we restricted ourselves to the examination of the impact of Maxwell's equations and Lorentz force equations. [ABSTRACT FROM AUTHOR]

Spin–orbit coupling in a chiral medium is generally assumed to be a necessary ingredient for the observation of the chirality-induced spin selectivity (CISS) effect. However, some recent studies have suggested that CISS may manifest even when the chiral medium has zero spin–orbit coupling. In such systems, CISS may arise due to an orbital polarization effect, which generates an electromagnetochiral anisotropy in two-terminal conductance. Here, we examine these concepts using a chirally functionalized carbon nanotube network as the chiral medium. A transverse measurement geometry is used, which nullifies any electromagnetochiral contribution but still exhibits the tell-tale signs of the CISS effect. This suggests that CISS may not be explained solely by electromagnetochiral effects. The role of nanotube spin–orbit coupling on the observed pure CISS signal is studied by systematically varying nanotube diameter. We find that the magnitude of the CISS signal scales proportionately with the spin–orbit coupling strength of the nanotubes. We also find that nanotube diameter dictates the supramolecular chirality of the medium, which in turn determines the sign of the CISS signal. [ABSTRACT FROM AUTHOR]

Carbon nanotubes can serve as one-dimensional nanoreactors for the in-tube synthesis of various nanostructures. Experimental observations have shown that chains, inner tubes, or nanoribbons can grow by the thermal decomposition of organic/organometallic molecules encapsulated in carbon nanotubes. The result of the process depends on the temperature, the diameter of the nanotube, and the type and amount of material introduced inside the tube. Nanoribbons are particularly promising materials for nanoelectronics. Motivated by recent experimental results observing the formation of carbon nanoribbons inside carbon nanotubes, molecular dynamics calculations were performed with the open source LAMMPS code to investigate the reactions between carbon atoms confined within a single-walled carbon nanotube. Our results show that the interatomic potentials behave differently in quasi-one-dimensional simulations of nanotube-confined space than in three-dimensional simulations. In particular, the Tersoff potential performs better than the widely used Reactive Force Field potential in describing the formation of carbon nanoribbons inside nanotubes. We also found a temperature window where the nanoribbons were formed with the fewest defects, i.e., with the largest flatness and the most hexagons, which is in agreement with the experimental temperature range. [ABSTRACT FROM AUTHOR]

In gas transport systems of the nanoscale, fluid–surface interactions become the main forces governing the evolution of the flow state. In ideal nanoscale systems, such as atomically smooth carbon nanotubes, the characteristic lengths reduce to such an extent that the non-equilibrium entrance region comprises a large proportion of the domain. In this regime, the added effective resistance induced by the non-equilibrium entrance region becomes large enough that classical effusion models break down. The mechanisms behind the resistance in this regime are still poorly understood. A stochastic model of interfacial resistance is developed here, which allows for the determination of the effective diffusion coefficient via a novel finite-difference solution. We use this method to model free-molecular gas flow through long nanotubes, showing that such non-equilibrium effects may be present in systems of length scales currently within manufacturing capabilities. Finally, this model is used to discuss gas separation through aligned carbon nanotube arrays, with a focus on the effect of membrane length on the separation of a H2–CH4 mixture. [ABSTRACT FROM AUTHOR]