Enhancing Aromaticity of Alkenylbenzenes May Decrease Their Metabolic Activation and Reduce Their Potential Cytotoxicity: Lessons Learnt from the Investigation of Myristicin and Elemicin.

Metabolic activation studies of lead compounds are a crucial step in drug development and offer a key consideration during rational drug design. Myristicin (MRS) and elemicin (ELM), natural products belonging to alkenylbenzenes, share the backbone of 1-allyl-3-methoxybenzene. The backbone fuses with a methylenedioxy five-membered ring in MRS, while ELM is connected with two adjacent methoxy groups.

Ice-Enabled Transfer of Graphene on Copper Substrates Enhanced by Electric Field and CuO.

Graphene films grown by the chemical vapor deposition (CVD) method suffer from contamination and damage during transfer. Herein, an innovative ice-enabled transfer method under an applied electric field and in the presence of CuO (or CuO-Electric-field Ice Transfer, abbreviated as CEIT) is developed. Ice serves as a pollution-free transfer medium while water molecules under the electric field fully wet the graphene surface for a bolstered adhesion force between the ice and graphene.

Thermomechanically Resilient Polyionic Elastomers with Enhanced Anti-Icing Performances.

Anti-icing gels inhibit ice formation and accretion; however, current iterations face prevalent drawbacks such as poor strength, weak substrate adhesion, and limited anti-icing properties. Herein, we propose a novel approach to address these challenges by developing a thermomechanical robust polyionic elastomer (PIE) with enhanced anti-icing properties. The PIE surface exhibits an icing delay time up to 5400 s and remains frost-free after exposure to -10 °C for 3.

Risk factors of pneumothorax in computed tomography guided lung nodule marking using autologous blood: a retrospective study.

Background: To investigate the risk factors of pneumothorax of using computed tomography (CT) guidance to inject autologous blood to locate isolated lung nodules.

Methods: In the First Hospital of Putian City, 92 cases of single small pulmonary nodules were retrospectively analyzed between November 2019 and March 2023. Before each surgery, autologous blood was injected, and the complications of each case, such as pneumothorax and pulmonary hemorrhage, were recorded.

HTR+: a novel algorithm for identifying type and polycrystal of gas hydrates.

In this work, the hierarchical topology ring (HTR+) algorithm, an extension of the HTR algorithm, was developed for identifying gas hydrate types, cage structures, and grain boundaries (GBs) within polycrystalline structures. Utilizing molecular dynamics trajectories of polycrystalline hydrates, the accuracy of the HTR+ algorithm is validated in identifying sI, sII and sH hydrate types, hydrate grains, and GBs in multi-hydrate polycrystals, as well as clathrate cages at GBs. Additionally, during the hydrate nucleation and growth processes, clathrate cages, hydrate type, hydrate grains and ice structures are accurately recognized.

Development of composite separators by coating hydrochloric acid-treated halloysite nanotubes on polypropylene separators for lithium-ion batteries.

In this study, polypropylene/halloysite nanotube (PP/HNT) composite separators were prepared by coating HNTs treated with hydrochloric acid (HCl) of different concentrations on both sides of a PP separator. The effect of HNTs treated with hydrochloric acid (HCl) of different concentrations on the properties of PP/HNT composite separators was investigated. The results indicate that the PP/HNT composite separator exhibits higher electrolyte uptake and wettability than a commercial PP separator, resulting in a better electrochemical performance in Li/LiFePO cells.

Upgrading Gel Electrolytes Through Electrostatic-Induced Dual-Salt Paradigm for Superior Zn-Ion Battery Performance.

Gel electrolytes are gaining attention for rechargeable Zn-ion batteries because of their high safety, high flexibility, and excellent comprehensive electrochemical performances. However, current gel electrolytes still perform at mediocre levels due to incomplete Zn salts dissociation and side reactions. Herein, an electrostatic-induced dual-salt strategy is proposed to upgrade gel electrolytes to tackle intrinsic issues of Zn metal anodes.

Insights into the mechanical stability of tetrahydrofuran hydrates from experimental, machine learning, and molecular dynamics perspectives.

Natural gas hydrates (NGHs) hold immense potential as a future energy resource and for sustainable applications such as gas capture and storage. Due to the challenging formation conditions, however, their mechanical properties remain poorly understood. Herein, the mechanical characteristics of tetrahydrofuran (THF) hydrates, a proxy for methane hydrates, were investigated at different ice contents, strain rates, and temperatures using uniaxial compressive experiments.

Mechanical properties of amorphous CO hydrates: insights from molecular simulations.

Understanding physicochemical properties of amorphous gas hydrate systems is of great significance to reveal structural stabilities of polycrystalline gas hydrate systems. Furthermore, amorphous gas hydrates can occur ordinarily in the nucleation events of gas hydrate systems. Herein, the mechanical properties of amorphous carbon dioxide hydrates are examined by means of all-atom classical molecular dynamic simulations.

Predicting mechanical properties of COhydrates: machine learning insights from molecular dynamics simulations.

Understanding the mechanical properties of COhydrate is crucial for its diverse sustainable applications such as COgeostorage and natural gas hydrate mining. In this work, classic molecular dynamics (MD) simulations are employed to explore the mechanical characteristics of COhydrate with varying occupancy rates and occupancy distributions of guest molecules. It is revealed that the mechanical properties, including maximum stress, critical strain, and Young's modulus, are not only affected by the cage occupancy rate in both large 56and small 5cages, but also by the distribution of guest molecules within the cages.

Thermal conductivity of fivefold twinned silicon-germanium heteronanowires.

The thermal transport properties of five-fold twinned (5FT) germanium-silicon (Ge-Si) heteronanowires (h-NWs) with varying cross-sectional areas, germanium (Ge) domain ratios and heterostructural patterns are investigated using homogeneous nonequilibrium molecular dynamics (HNEMD) simulations. The results demonstrate a distinctive behavior in the thermal conductivity () of 5FT-NWs, characterized by a "flipped" trend at a critical cross-sectional area. This behavior is attributed to the hydrodynamic phonon flow, arising from the normal three-phonon scattering process in the low-frequency region.

Electric field as a crystallization switch of heterogeneous ice formation.

Using molecular dynamics simulations, we investigated the effect of external electric field on ice formation with the present of a substrate surface. It turns out that the electric field can affect the ice formation on substrate surface by altering the dipole orientation of interfacial water molecules (IWs): a crossover from inhibiting to promoting ice formation with the increase of electric field strength. According to the influence of the electric field on ice formation, the electric field strength range of 0.

Accurate prediction of heat conductivity of water by a neuroevolution potential.

We propose an approach that can accurately predict the heat conductivity of liquid water. On the one hand, we develop an accurate machine-learned potential based on the neuroevolution-potential approach that can achieve quantum-mechanical accuracy at the cost of empirical force fields. On the other hand, we combine the Green-Kubo method and the spectral decomposition method within the homogeneous nonequilibrium molecular dynamics framework to account for the quantum-statistical effects of high-frequency vibrations.

Using Wool Keratin as a Structural Biomaterial and Natural Mediator to Fabricate Biocompatible and Robust Bioelectronic Platforms.

The design and fabrication of biopolymer-incorporated flexible electronics have attracted immense interest in healthcare systems, degradable implants, and electronic skin. However, the application of these soft bioelectronic devices is often hampered by their intrinsic drawbacks, such as poor stability, inferior scalability, and unsatisfactory durability. Herein, for the first time, using wool keratin (WK) as a structural biomaterial and natural mediator to fabricate soft bioelectronics is presented.

Isotope doping-induced crossover shift in the thermal conductivity of thin silicon nanowires.

Here, using homogeneous nonequilibrium molecular dynamics simulations, we report the thermal transport characteristics of thin Si nanowires (NWs) with varying size and isotope doping ratio. It is identified that crossover in the thermal conductivity () of both isotope doping-free and isotope doped Si-NWs appears at critical sizes, below whichis enlarged with decreasing size because the hydrodynamic phonon flow predominates, above which, due to the dominant phonon boundary scattering, opposite behavior is observed. With increasing isotope doping, however, the critical size in minimizing theis moved to small values because the phonon impurity scattering caused by isotope doping is critically involved.

Interfacial mechanical properties of tetrahydrofuran hydrate-solid surfaces: Implications for hydrate management.

Understanding the interfacial mechanical properties between hydrate and solids is vital to designing and fabricating surfaces for hydrate management. Herein, the role of the surface wettability, the type of solid substrate and temperature on the interfacial adhesion properties of tetrahydrofuran (THF) hydrate and ice were examined by force analysis based shearing measurements and molecular dynamics (MD) simulations. The results showed that the adhesion strength of THF hydrate and ice on silica varies with the compositions of coating, and the adhesion strength of ice is larger than that of THF hydrate for all investigated solid substrates.

Metabolomic and transcriptomic analyses reveal the mechanism of sweet-acidic taste formation during pineapple fruit development.

Pineapple ( L.) is one of the most valuable subtropical fruit crop in the world. The sweet-acidic taste of the pineapple fruits is a major contributor to the characteristic of fruit quality, but its formation mechanism remains elusive.

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study.

The melting thermodynamic characteristics of 2- to 20-layered onion-like fullerenes (OLF) (C@Cto C@···@C···@C) are comprehensively explored using first-principles-based ReaxFF atomistic simulations and random forest machine learning (RF ML). It is revealed that OLFshows lower thermal stability than the counterparts of single-walled fullerenes (SWF). The melting point of SWFincreases monotonically with increasing size, whereas for OLF, an unusual size-dependent melting point is observed; OLFwith intermediate size shows the highest melting point.

Designing Anion-Derived Solid Electrolyte Interphase in a Siloxane-Based Electrolyte for Lithium-Metal Batteries.

The rational electrolyte design with weak solvation is regarded as an effective way to regulate the electrolyte/electrode interface (SEI) that profoundly affects the performance of Li-metal batteries. Herein, we propose a newly developed siloxane-based weakly solvating electrolyte (SiBE) with contact ion pairs (CIPs) or aggregates (AGGs) dominating the solution structure, which enables the dendrite-free Li deposition and long cycle stability of Li-metal batteries. By altering the combination of Li salts, the SiBE leads to the formation of an inorganic anion-derived solid electrolyte interphase, which is highly stable and Li-conductive.

Role of mechanical deformation in the thermal transport of sI-type methane hydrate.

Natural gas hydrates (NGHs) are rising as an unconventional energy resource. The fundamental thermal characteristics of NGHs are of importance for natural gas exploitation from permafrost and oceanic sediments that are geomechanically deformed. Here, utilizing classic molecular dynamics simulations with all-atom (AA) and coarse-grained (CG) models of the methane guest molecule, the effects of mechanical strain on the thermal conductivity of sI-type methane hydrate are for the first time examined.

Efficient mechanical modulation of the phonon thermal conductivity of MoS nanowires.

MoS nanowires are emerging as key building blocks for flexible devices and are competitive with carbon nanotubes due to easier separation and functionalization. Here, it is reported the phonon thermal conductivity () of MoS nanowires molecular dynamics simulations. It shows a large tunability of low-frequency phonon thermal conductivity ()Amax from 27.

Grain boundary and misorientation angle-dependent thermal transport in single-layer MoS.

Grain boundaries (GBs) are inevitable defects in large-area MoS samples but they play a key role in their properties, however, the influence of grain misorientation on thermal transport has largely remained unknown. Here, the critical role of misorientation angle in thermal transport characteristics across 5|7 polar dislocation-dominated GBs in monolayer MoS is explored using nonequilibrium molecular dynamics simulations. Results show that thermal transport characteristics of defective GBs are greatly dictated by the misorientation angle, with "U"-shaped thermal conductance as misorientation angle varying from around 5.

Mechanical ductile detwinning in CHNHPbI perovskite.

Twin boundaries (TBs) were identified to show conflicting positive/negative effects on the physical properties of CHNHPbI perovskites, but their effects on the mechanical properties are still unclear. Herein, the tensile characteristics of a variety of TB-dominated bicrystalline CHNHPbI perovskites are explored using molecular simulations. The results show that TB-containing CHNHPbI perovskites can be classified into four types based on their tensile ductile detwinning characteristics.

Mechanical Anisotropy in Two-Dimensional Selenium Atomic Layers.

Two-dimensional (2D) trigonal selenium (-Se) has become a new member in 2D semiconducting nanomaterial families. It is composed of well-aligned one-dimensional Se atomic chains bonded via van der Waals (vdW) interaction. The contribution of this unique anisotropic nanostructure to its mechanical properties has not been explored.