Decorating Phosphorus Anode with SnO2 Nanoparticles To Enhance Polyphosphides Chemisorption for High-Performance Lithium-Ion Batteries.

Phosphorus has been regarded as one of the most promising next-generation lithium-ion battery anode materials, because of its high theoretical specific capacity and safe working potential. However, the shuttle effect and sluggish conversion kinetics hamper its practical application. To overcome these limitations, we decorated SnO2 nanoparticles at the surface of phosphorus using an electrostatic self-assembly method, in which SnO2 can participate in the discharge/charge reaction, and the Li2O formed can chemically adsorb and suppress the shuttle of soluble polyphosphides across the separator. Additionally, the Sn/Li-Sn alloy can enhance the electrical conductivity of the overall electrode. Meanwhile, the similar volume changes and simultaneous lithiation/delithiation process in phosphorus and SnO2/Sn are beneficial for avoiding additional particle damage near two-phase boundaries. Consequently, this hybrid anode exhibits a high reversible capacity of ∼1180.4 mAh g-1 after 120 cycles and superior high-rate performance with ∼78.5% capacity retention from 100 to 1000 mA g-1.

Supramolecular Adhesives with Extended Tolerance to Extreme Conditions via Water-Modulated Noncovalent Interactions.

Development of supramolecular adhesives with strong tolerance to extreme conditions has emerged as an important research area. In this study, by balancing supramolecular interactions such as hydrogen bonding interactions, electrostatic interactions, π-π stacking interactions, and cation-π interactions, we designed and prepared a series of two-component supramolecular adhesives derived from small organic molecules. Highly efficient interfacial adhesion with maximum adhesion strength of ≈10.0 MPa was realized on various surfaces in air, organic solvents, or liquid nitrogen. Owing to balanced supramolecular interactions, water participation prolonged and increased the tolerance of the adhesives in extreme environments. We demonstrate that the combination of imidazole-based ionic liquids and phenols can be applied for various interfacial adhesions, thereby aiding the development of next-generation adhesives capable of adapting to various extreme conditions in a controlled manner.

Optoelectronic Angular Displacement Measurement Technology for 2-Dimensional Mirror Galvanometer.

The mirror galvanometer is a crucial component of laser cutters/engravers. Novel two-dimensional mirror galvanometers demonstrate less trajectory distortion than traditional one-dimensional ones. This article proposes an optoelectronic sensor that measures a mirror's inclinations in two dimensions simultaneously. The measuring range, resolution, and sampling rate are ±10°, 0.0265°, and 2 kHz, respectively. With the proposed sensor, a closed-loop control can be further implemented to achieve precision laser machining. Its compact size and low cost meet the requirements of miniature laser engravers, which have become popular in recent years.

Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2.

Docking and molecular dynamics simulations have been carried out to investigate the interaction of a traditional Chinese medicine, WenQingYin, with the glutamate receptor 2 (GluR2) subunit of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor. Four representative drug components of WenQingYin, namely 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one (PHF), 4-hydroxy-3-methoxybenzoic acid (HMB), 4-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one (DHMBP) and methyl 7-formylcyclopenta[c]pyran-4-carboxylate (cerbinal), and their complexes with GluR2 were simulated. Our results show that PHF, HMB, and DHMBP formed a partial hydrogen bond with GluR2 in its ligand-binding domain. However, cerbinal was not stable in the ligand-binding domain of GluR2 and induced a significant change in the structure of GluR2. Three-dimensional plots represent the contact and movement situation of the traditional Chinese medicine molecules in the ligand-binding domain. The combined results of the docking and molecular dynamics simulations provide insight into the interaction between these traditional Chinese medicine molecules and proteins.

Blockade of KCa3.1 potassium channels protects against cisplatin-induced acute kidney injury.

Tubular cell apoptosis significantly contributes to cisplatin-induced acute kidney injury (AKI) pathogenesis. Although KCa3.1, a calcium-activated potassium channel, participates in apoptosis, its involvement in cisplatin-induced AKI is unknown. Here, we found that cisplatin treatment triggered an early induction of KCa3.1 expression associated with HK-2 cell apoptosis, the development of renal tubular damage, and apoptosis in mice. Treatment with the highly selective KCa3.1 blocker TRAM-34 suppressed cisplatin-induced HK-2 cell apoptosis. We further assessed whether KCa3.1 mediated cisplatin-induced AKI in genetic knockout and pharmacological blockade mouse models. KCa3.1 deficiency reduced renal function loss, renal tubular damage, and the induction of the apoptotic marker caspase-3 in the kidneys of cisplatin-treated KCa3.1 (-/-) mice. Pharmacological blockade of KCa3.1 by TRAM-34 similarly attenuated cisplatin-induced AKI in mice. Furthermore, we dissected the mechanisms underlying cisplatin-induced apoptosis reduction via KCa3.1 blockade. We found that KCa3.1 blockade attenuated cytochrome c release and the increase in the intrinsic apoptotic mediators Bax, Bak, and caspase-9 after cisplatin treatment. KCa3.1 blocking inhibited the cisplatin-induced activation of the endoplasmic reticulum (ER) stress mediator caspase-12, which is independent of calcium-dependent protease m-calpain activation. Taken together, KCa3.1 blockade protects against cisplatin-induced AKI through the attenuation of apoptosis by interference with intrinsic apoptotic and ER stress-related mediators, providing a potential target for the prevention of cisplatin-induced AKI.

Enhanced Thermoelectric Performance of Mg-Sn Thin Films: Role of Mg9Sn5 Phase and One-Dimensional Electronic Structure.

Mg-Sn alloy thin films have garnered significant attention for their outstanding thermoelectric (TE) properties and cost-effective elemental composition, making them potential candidates for wearable energy harvesting devices. While previous studies have explored the properties of these thin films, limited research has been conducted to identify physical factors that can further enhance their performance. In this study, we present a novel approach utilizing a convenient electron beam coevaporation technique to fabricate Mg-Sn alloy thin films. Experimental results revealed that controlling the tin content in the Mg-Sn thin films at 38.9% led to the formation of a mixed-phase structure, comprising Mg2Sn and Mg9Sn5. This dual-phase structure exhibited a notable advantage in enhancing the TE performance. The presence of the Mg9Sn5 phase significantly increased the carrier concentration, while maintaining the original Seebeck coefficient and mobility, thereby improving the conductivity of Mg2Sn. Theoretical calculations indicated that the Mg9Sn5 phase displayed 1D-like characteristics, leading to a highly effective valley degeneracy and consequently a high power factor. Overall, this work introduces a promising approach to fabricate high-performance Mg-Sn alloy thin films through electron beam coevaporation, opening up possibilities for their application in wearable energy harvesting devices.

Enhancement of ZT in Bi0.5Sb1.5Te3 Thin Film through Lattice Orientation Management.

Thermoelectric power can convert heat and electricity directly and reversibly. Low-dimensional thermoelectric materials, particularly thin films, have been considered a breakthrough for separating electronic and thermal transport relationships. In this study, a series of Bi0.5Sb1.5Te3 thin films with thicknesses of 0.125, 0.25, 0.5, and 1 µm have been fabricated by RF sputtering for the study of thickness effects on thermoelectric properties. We demonstrated that microstructure (texture) changes highly correlate with the growth thickness in the films, and equilibrium annealing significantly improves the thermoelectric performance, resulting in a remarkable enhancement in the thermoelectric performance. Consequently, the 0.5 µm thin films achieve an exceptional power factor of 18.1 µWcm-1K-2 at 400 K. Furthermore, we utilize a novel method that involves exfoliating a nanosized film and cutting with a focused ion beam, enabling precise in-plane thermal conductivity measurements through the 3ω method. We obtain the in-plane thermal conductivity as low as 0.3 Wm-1K-1, leading to a maximum ZT of 1.86, nearing room temperature. Our results provide significant insights into advanced thin-film thermoelectric design and fabrication, boosting high-performance systems.

Unveiling the Structural and Dynamic Characteristics of Concentrated LiNO3 Aqueous Solutions through Ultrafast Infrared Spectroscopy and Molecular Dynamics Simulations.

Highly concentrated aqueous electrolytes have attracted a significant amount of attention for their potential applications in lithium-ion batteries. Nevertheless, a comprehensive understanding of the Li+ solvation structure and its migration within electrolyte solutions remains elusive. This study employs linear vibrational spectroscopy, ultrafast infrared spectroscopy, and molecular dynamics (MD) simulations to elucidate the structural dynamics in LiNO3 solutions by using intrinsic and extrinsic vibrational probes. The N-O stretching vibrations of NO3- exhibit a distinct spectral splitting, attributed to its asymmetric interaction with the surrounding solvation structure. Analysis of the vibrational relaxation dynamics of intrinsic and extrinsic probes, in combination with MD simulations, reveals cage-like networks formed through electrostatic interactions between Li+ and NO3-. This microscopic heterogeneity is reflected in the intertwined arrangement of ions and water molecules. Furthermore, both vehicular transport and structural diffusion assisted by solvent rearrangement for Li+ were analyzed, which are closely linked with the bulk concentration.

Chain-like Structures Facilitate Li+ Transport in Concentrated Aqueous Electrolytes: Insights from Ultrafast Infrared Spectroscopy and Molecular Dynamics Simulations.

Highly concentrated aqueous electrolytes have attracted attention due to their unique applications in lithium ion batteries (LIBs). However, the solvation structure and transport mechanism of Li+ cations at concentrated concentrations remain largely unexplored. To address this gap in knowledge, we employ ultrafast infrared spectroscopy and molecular dynamics (MD) simulations to reveal the dynamic and spatial structural heterogeneity in aqueous lithium chloride (LiCl) solutions. The coupling between the reorientation dynamics of the extrinsic probe and the macroscopic viscosity in aqueous LiCl solutions was analyzed using the Stokes-Einstein-Debye (SED) equations. MD simulations reveal that the Cl- and Li+ form chain-like structures through electrostatic interactions, supporting the vehicular migration of Li+ through the chain-like structure. The concentration dependent conductivity of the LiCl solution is well reproduced, where Li(H2O)2+ and Li(H2O)3+ are the dominant species that contribute to the conduction of Li+. This study is expected to establish correlations between ion pair structures and macroscopic properties.

Spatially Confined Face-Selective Growth of Large-Area 2D Organic Molecular Crystals in a Supramolecular Gel for Highly Efficient Flexible Photodetection.

2D organic molecular crystals (2DOMCs) are promising materials for the fabrication of high-performance optoelectronic devices. However, the growth of organic molecules into 2DOMCs remains a challenge because of the difficulties in controlling their self-assembly with a preferential orientation in solution-process crystallization. Herein, fullerene is chosen as a model molecule to develop a supramolecular gel crystallization approach to grow large-area 2DOMCs by controlling the perfect arrangement on the {220} crystal plane with the assistance of a gelated solvent. In this case, the gel networks provide tuneable confined spaces to control the crystallization kinetics toward the growth of dominant crystal faces by their inhibiting motions of solvent or solute molecules to enable the growth of perfect crystals at appropriate nucleation rates. As a result, a large-area fullerene 2DOMC is produced successfully and its corresponding device on a flexible substrate exhibits excellent bendable properties and ultra-high weak light detection ability (2.9 × 1011 Jones) at a 10 V bias upon irradiation with 450 nm incident light. Moreover, its photoelectric properties remain unchanged after 200 cycles of bending at angles of 45, 90, and 180°. These results can be extended to the growth of other 2DOMCs for potentially fabricating advanced organic (opto)electronics.

Modulation Doping Enables Ultrahigh Power Factor and Thermoelectric ZT in n-Type Bi2 Te2.7 Se0.3.

Bismuth telluride-based thermoelectric (TE) materials are historically recognized as the best p-type (ZT = 1.8) TE materials at room temperature. However, the poor performance of n-type (ZT≈1.0) counterparts seriously reduces the efficiency of the device. Such performance imbalance severely impedes its TE applications either in electrical generation or refrigeration. Here, a strategy to boost n-type Bi2 Te2.7 Se0.3 crystals up to ZT = 1.42 near room temperature by a two-stage process is reported, that is, step 1: stabilizing Seebeck coefficient by CuI doping; step 2: boosting power factor (PF) by synergistically optimizing phonon and carrier transport via thermal-driven Cu intercalation in the van der Waals (vdW) gaps. Theoretical ab initio calculations disclose that these intercalated Cu atoms act as modulation doping and contribute conduction electrons of wavefunction spatially separated from the Cu atoms themselves, which simultaneously lead to large carrier concentration and high mobility. As a result, an ultra-high PF ≈63.5 µW cm-1 K-2 at 300 K and a highest average ZT = 1.36 at 300-450 K are realized, which outperform all n-type bismuth telluride materials ever reported. The work offers a new approach to improving n-type layered TE materials.

Strong Dynamic Interfacial Adhesion by Polymeric Ionic Liquids under Extreme Conditions.

Interfacial adhesion under extreme conditions has attracted increasing attention owing to its potential application of stopping leakages of oil or natural gas. However, interfacial adhesion is rarely stable at ultralow temperatures and in organic solvents, necessitating the elucidation of the molecular-level processes. Herein, we used the intermolecular force-control strategy to prepare four linear polymers by tuning the proportion of hydrogen bonding and the number of electrostatic sites. The obtained polymeric ion liquids displayed strong dynamic adhesion at various interfaces. They also efficiently tolerated organic solvents and ultracold temperatures. Highly reversible rheological behaviors are observed within a thermal cycle between high and ultracold temperatures. Temperature-dependent infrared spectra and theoretical calculation reveal thermal reversibility and interfacial adhesion/debonding processes at the molecular level, respectively. This intermolecular force-control strategy may be applied to produce environmentally adaptive functional materials for real applications.

Computer simulation to investigate the FRET application in DNA hybridization systems.

Molecular dynamics (MD) and quantum mechanics (QM) were used to investigate fluorescence resonance energy transfer (FRET) between coumarin and ethidium in two Mergny's DNA hybridization systems. By combining the transition dipoles calculated by the quantum semi-empirical method and the conformations of the FRET probes collected by MD, FRET efficiencies were derived from the Förster equation at five temperatures from 273 K to 313 K. The plotted efficiencies were compared with Mergny's experiments, and showed good agreement. The simulated orientation factor and isotropically averaged orientation factor were compared, and the results demonstrated that the assumption of isotropic orientations is invalid when FRET probes are close to each other. The first order kinetic assumptions were also used to calculate the transfer efficiencies, and the results show that this D-A FRET process approximates the first order kinetic reactions.

Experimental and theoretical investigation of the enhancement of the photo-oxidation of Hg0 by CeO2-modified morphology-controlled anatase TiO2.

This study aims to investigate the coeffects of predominantly exposed anatase TiO2{001} and {101} and CeO2 loading on the photo-oxidation of Hg0 to relieve the adverse effects caused by higher temperatures of 50-250 °C. The effect of loading CeO2 on the photocatalytic activity of morphology-controlled TiO2 was not only investigated using DFT with U correction but also experimentally analyzed by characterizing the electrochemical properties and the formation of free radicals. The theoretical calculation showed that CeO2 loading on TiO2{101} was more stable than that on TiO2{001}. Accordingly, a larger portion of CeO2 was observed to anchor to the (101) plane than to the (001) plane. CeO2 loading is more beneficial for increasing the distribution of photo-induced electrons and holes on the surface of 7%CeTi than on the surface of TiO2 and increases the energy difference between the conduction band edge of 7%CeTi and the standard redox potential of O2/·O2-. Correspondingly, the photocatalytic removal efficiencies (PREs) of Hg0 by 7%CeTi were significantly enhanced compared with those of pristine TiO2. The effect of CeO2 was highly morphologically dependent on the photocatalytic activity. This study provides valuable insight into surface engineering strategies for morphology-controlled photocatalysts for air pollution control technology.

Enhanced recognition of single-base mismatch using locked nucleic acid-integrated hairpin DNA probes revealed by atomic force microscopy nanolithography.

Probe design is a critical parameter in successful DNA and RNA target detection. In this proof-of-concept study, we evaluated the single-base mismatch recognition power of surface immobilized and self-assembled stem-loop hairpin DNA oligonucleotide probes modified to contain locked nucleic acid residues (LNA-HP). The stiffness change in conjunction with the stem opening of the interfacial molecules before and after hybridization led to clear variations of the overall film thickness or miniaturized nanospot height, which could be directly measured using an atomic force microscopy (AFM) nanolithography technique. Particularly, LNA-HP achieved highly differentiable readouts between perfectly complementary and singly mismatched targets (discrimination ratio as high as 2 to 3), outperforming the selectivity of its linear and hairpin counterparts with no LNA modification.

A Molecular Dynamics Simulation Based Investigation of the Proton Conductivity of Anhydrous Pyrazole Doped Poly(Vinylphosphonic Acid) Composite System.

With the recognition of the multiple advantages of proton transport membranes that can operate under anhydrous conditions and offer promising opportunities as fuel cells working at high temperatures, a number of such membranes have been developed, but the proton transport mechanism of these materials has not been fully understood. In this work, a theoretical investigation based on molecular dynamics simulations is carried out on a system that is very similar to a real anhydrous proton transport membrane. The location and type of hydrogen bonds have been precisely identified by intermolecular pair correlation functions. Furthermore, analysis of the proton coordination numbers shows that more protons are located in the neighborhood of the oxygen atoms of poly(vinyl phosphonate anion) than in the neighborhood of the nitrogen atoms of pyrazole. The proton conductivity, 1.06 × 10-3 Scm-1, is obtained by the self-diffusion coefficient of the protons at 423 K, which is reasonably close to the experimentally measured value, 2 × 10-4 Scm-1. In addition, the analysis of the proton trajectories provides us with the proton transfer mechanism in an anhydrous membrane: (a) proton hopping between the oxygen atoms of poly(vinyl phosphonate anion) and (b) proton hopping between two pyrazole molecules. Therefore, the network of the hydrogen bond is the pathway to transport protons via the processes of hydrogen bond forming and breaking.

High zT and Its Origin in Sb-doped GeTe Single Crystals.

A record high zT of 2.2 at 740 K is reported in Ge0.92Sb0.08Te single crystals, with an optimal hole carrier concentration ≈4 × 1020 cm-3 that simultaneously maximizes the power factor (PF) ≈56 µW cm-1 K-2 and minimizes the thermal conductivity ≈1.9 Wm-1 K-1. In addition to the presence of herringbone domains and stacking faults, the Ge0.92Sb0.08Te exhibits significant modification to phonon dispersion with an extra phonon excitation around ≈5-6 meV at Γ point of the Brillouin zone as confirmed through inelastic neutron scattering (INS) measurements. Density functional theory (DFT) confirmed this phonon excitation, and predicted another higher energy phonon excitation ≈12-13 meV at W point. These phonon excitations collectively increase the number of phonon decay channels leading to softening of phonon frequencies such that a three-phonon process is dominant in Ge0.92Sb0.08Te, in contrast to a dominant four-phonon process in pristine GeTe, highlighting the importance of phonon engineering approaches to improving thermoelectric (TE) performance.

Predictions of binding for dopamine D2 receptor antagonists by the SIE method.

The control of tetralindiol derivative antagonists released through the inhibition of dopamine D2 receptors has been identified as a potential target for the treatment of schizophrenia. We employed molecular dynamics simulation techniques to identify the predicted D2 receptor structure. Homology models of the protein were developed on the basis of crystal structures of four receptor crystals. Compound docking revealed the possible binding mode. In addition, the docking analyses results indicate that five residues (Asp72, Val73, Cys76, Leu183, and Phe187) were responsible for the selectivity of the tetralindiol derivatives. Our molecular dynamics simulations were applied in combination with the solvated interaction energies (SIE) technique to predict the compounds' docking modes in the binding pocket of the D2 receptor. The simulations revealed satisfactory correlations between the calculated and experimental binding affinities of all seven tetralindiol derivative antagonists, as indicated by the obtained R2 value of 0.815.

Visual Servo Control System of a Piezoelectric2-Degree-of-Freedom Nano-Stepping Motor.

A nano-stepping motor can translate or rotate when its piezoelectric element pair is electrically driven in-phase or anti-phase. It offers millimeter-level stroke, sub-micron-level stepping size, and sub-nanometer-level scanning resolution. This article proposes a visual servo system to control the nano-stepping motor, since its stepping size is not consistent due to changing contact friction, using a custom built microscopic instrument and image recognition software. Three kinds of trajectories-straight lines, circles, and pentagrams-are performed successfully. The smallest straightness and roundness ever tested are 0.291 µm and 2.380 µm. Experimental results show that the proposed controller can effectively compensate for the error and precisely navigate the rotor along a desired trajectory.

Graphene Wrinkles affect electronic transport in nanocomposites: Insight from molecular dynamics simulations.

Molecular dynamics (MD) simulations were carried out to study the physical properties of graphene-oxide (GO) and polydimethylsiloxane (PDMS) interfacial systems. Simulations were performed for GO molecules dispersed into short-chain, long-chain, and long-chain and cross-linked PDMS polymers. Various structural properties, dipole moments and dielectric constants of the graphene-oxide molecules were calculated, which were correlated with the electron transport properties of the GO/PDMS system. The effects of polymer length and type of linkage on transport properties were also examined.