Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study.

Study on the dynamic process of CL-20 crystal under impact is critical for the safe utilization of energetic materials under extreme conditions. Herein, the mechanical and structural evolution of CL-20 under the impact of a diamond ball is investigated by using molecular dynamics simulation. The considerations are given to the effect of different impact velocity, impact direction and impact angle. It is found that a high impact velocity results in a large indentation depth and force, as well as more significant energy transition and the formation of a large number of molecular fragments. Moreover, CL-20 exhibits weak anisotropy along different impact directions due to the crystalline distribution anisotropy. Furthermore, the mechanical response of CL-20 is angle-dependent, which is caused by the discrepancy in local molecular re-arrangement. These results may enhance the understanding of the mechanical behavior of CL-20 and promote its wide applications.

Graphene Enhances the Loading Capacity and Lubrication Performance of Ionic Liquids: A Molecular Dynamics Study.

Ionic liquid (IL) combined with graphene additives have garnered extensive attention in the field of high-performance lubricating materials. However, the ambiguous mechanism of graphene influencing the load-carrying and anti-wear capacity of ILs needs further study. In this work, friction simulation shows that adding graphene causes friction coefficient to reduce by up to 88% compared with pure ILs, but lubrication performance is lost due to the destruction of graphene under high stress. Meanwhile, multilayer graphene has better friction-reducing performance and friction durability as compared to the monolayer structure, which is attributed to the easy-shear property and the reduction in the percentage of high tensile stress sites in multilayer graphene structure. In addition, it was found that excessively thick ILs film would form a three-body abrasive wear structure with graphene, which accelerated the structural destruction of graphene and caused a decline in its tribological properties. It is believed these findings can be valuable for designing of high-performance lubricating oil for practical engineering.

A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning.

Diamond-like carbon (DLC) films have broad application potential due to their high hardness, high wear resistance, and self-lubricating properties. However, considering that DLC films are micron-scale, neither finite element methods nor macroscopic experiments can reveal their deformation and failure mechanisms. Here we propose a coarse-grained molecular dynamics (CGMD) approach which expands the capabilities of molecular dynamics simulations to uniaxial tensile behavior of DLC films at a higher scale. The Tersoff potential is modified by high-throughput screening calculations for CGMD. Given this circumstance, machine learning (ML) models are employed to reduce the high-throughput computational cost by 86%, greatly improving the efficiency of parameter optimization in second- and fourth-order CGMD. The final obtained coarse-grained tensile curves fit well with that of the all-atom curves, showing that the ML-based CGMD method can investigate DLC films at higher scales while saving a large number of computational resources, which is important for promoting the research and production of high-performance DLC films.

Additively Manufactured Dual-Faced Structured Fabric for Shape-Adaptive Protection.

Fabric-based materials have demonstrated promise for high-performance wearable applications but are currently restricted by their deficient mechanical properties. Here, this work leverages the design freedom offered by additive manufacturing and a novel interlocking pattern to for the first time fabricate a dual-faced chain mail structure consisting of 3D re-entrant unit cells. The flexible structured fabric demonstrates high specific energy absorption and specific strength of up to 1530 J kg-1 and 5900 Nm kg-1 , respectively, together with an excellent recovery ratio of ≈80%, thereby overcoming the strength-recoverability trade-off. The designed dual-faced structured fabric compares favorably against a wide range of materials proposed for wearable applications, attributed to the synergetic strengthening of the energy-absorbing re-entrant unit cells and their unique topological interlocking. This work advocates the combined design of energy-absorbing unit cells and their interlocking to extend the application prospects of fabric-based materials to shape-adaptive protection.

Recent Advances in 4D Printing of Liquid Crystal Elastomers.

Liquid crystal elastomers (LCEs) are renowned for their large, reversible, and anisotropic shape change in response to various external stimuli due to their lightly cross-linked polymer networks with an oriented mesogen direction, thus showing great potential for applications in robotics, bio-medics, electronics, optics, and energy. To fully take advantage of the anisotropic stimuli-responsive behaviors of LCEs, it is preferable to achieve a locally controlled mesogen alignment into monodomain orientations. In recent years, the application of 4D printing to LCEs opens new doors for simultaneously programming the mesogen alignment and the 3D geometry, offering more opportunities and higher feasibility for the fabrication of 4D-printed LCE objects with desirable stimuli-responsive properties. Here, the state-of-the-art advances in 4D printing of LCEs are reviewed, with emphasis on both the mechanisms and potential applications. First, the fundamental properties of LCEs and the working principles of the representative 4D printing techniques are briefly introduced. Then, the fabrication of LCEs by 4D printing techniques and the advantages over conventional manufacturing methods are demonstrated. Finally, perspectives on the current challenges and potential development trends toward the 4D printing of LCEs are discussed, which may shed light on future research directions in this new field.

The effect of nitrification inhibitors on the aerobic biodegradation of tetracycline antibiotics in swine wastewater.

The aerobic biotreatment process for the dual goals of antibiotic removal and ammonia retainment for the field-return-based treatment of swine wastewater was optimized by adding 2-chloro-6-trichloromethylpyridine (TCMP), commonly used as a nitrogen fertilizer synergist. The results show that the dosage of 5-10 mg/L TCMP daily effectively inhibited nitrification. The COD and tetracycline antibiotics (TCs) in the absence of TCMP was removed by 91% and 76%, and became 87% and 78% with 5 mg/L TCMP and 83% and 70% with 10 mg/L TCMP, respectively. The removal efficiency of four TCs generally followed a decreasing trend of chlortetracycline (CTC) > doxycycline (DC) > tetracycline (TC) > oxytetracycline (OTC). A dosage of 5 mg/L TCMP daily inhibited ammonia nitrification effectively and only slightly affected the removal of conventional organic pollutants and TCs. The contribution of volatilization and hydrolysis to the removal of TCs was negligible. The overall removal efficiency of four TCs in removal pathway experiments was 98%, 94%, 97%, and 96% for OTC, CTC, DC, and TC, of which 69%, 41%, 56%, and 62% was contributed by absorption, and 29%, 53%, 41%, and 34% was contributed by biodegradation, respectively. This study may have significant implications for the proper management of livestock wastewater intended to be used as fertilizers, which aims to reduce the exposure risk of antibiotics and preserve its nutrient value.

Wear Estimation of DLC Films Based on Energy-Dissipation Analysis: A Molecular Dynamics Study.

This study employs the energy-dissipation method to analyze the tribological behaviors of diamond-like carbon (DLC) films through molecular dynamics simulation. It is found that at small load and sliding velocity, the variation trend of average friction force is only dependent on the number of interface bonds (or contact area). However, at large load and sliding velocity, the friction mechanism is not only related to the number of interface bonds but also related to the presence of the transfer layer. The elastic-plastic deformation mainly occurs in the early sliding stage, and a part of the stored elastic potential energy is dissipated by plastic potential energy or internal frictional heat. After the sliding stabilization, over 95% of the total frictional energy is dissipated by thermal conduction, and the rest is mostly dissipated by wear. The increase in load, velocity, and temperature cause more frictional energy dissipated by elastic-plastic deformation, atomic motion, and elastic deformation instead of thermal conduction, respectively. Finally, the wear rate obtained in this work is the same order of magnitude as the experiment. Generally, this work provides an effective atomic-scale method to comprehensively analyze the microscopic wear mechanism of materials.

Recent Progress on Wear-Resistant Materials: Designs, Properties, and Applications.

There has been tremendous interest in the development of different innovative wear-resistant materials, which can help to reduce energy losses resulted from friction and wear by ≈40% over the next 10-15 years. This paper provides a comprehensive review of the recent progress on designs, properties, and applications of wear-resistant materials, starting with an introduction of various advanced technologies for the fabrication of wear-resistant materials and anti-wear structures with their wear mechanisms. Typical strategies of surface engineering and matrix strengthening for the development of wear-resistant materials are then analyzed, focusing on the development of coatings, surface texturing, surface hardening, architecture, and the exploration of matrix compositions, microstructures, and reinforcements. Afterward, the relationship between the wear resistance of a material and its intrinsic properties including hardness, stiffness, strength, and cyclic plasticity is discussed with underlying mechanisms, such as the lattice distortion effect, bonding strength effect, grain size effect, precipitation effect, grain boundary effect, dislocation or twinning effect. A wide range of fundamental applications, specifically in aerospace components, automobile parts, wind turbines, micro-/nano-electromechanical systems, atomic force microscopes, and biomedical devices are highlighted. This review is concluded with prospects on challenges and future directions in this critical field.

Circular motion of submillimeter-sized acoustic bubbles attached to a boundary by high-speed image analysis.

The circular motion of submillimeter-sized bubbles attached to a boundary in an 18.5 kHz ultrasonic field are investigated experimentally by high-speed photography and image analysis. It is found that the vibration of gas bubbles with diameters of 0.2-0.4 mm is between spherical radial vibration and regular surface fluctuation. Different from the circular motion of suspended bubbles in water, the circular motion of gas bubbles attached to a boundary presents some new characteristics. These bubbles attached to a boundary (wandering bubbles) will rotate around a fixed bubble array (holding bubbles). Both the wondering bubbles and holding bubbles are "degas" bubbles. The primary Bjerknes force acting on wandering bubbles in the acoustic wave field and the secondary Bjerknes force between the wandering bubbles and the holding bubbles strongly affects the circular motion. The circling and residence behavior of gas bubbles is described and analyzed in detail, which is helpful to understand and improve industrial applications such as ultrasonic cleaning, sonochemical treatment, aeration and cavitation reduction.

Effect of strain engineering on superlubricity in a double-walled carbon nanotube.

Double-walled carbon nanotubes (DWCNTs) have received a great deal of attention due to their great potential in the field of superlubricity. However, this superlubricity is susceptible to failure in practical applications due to the introduction of various defects. Here, a novel method based on strain engineering is employed for achieving superlubricity in the DWCNT using molecular dynamics simulations. The DWCNT exhibits a superlow friction force when an inner tube slides against a stretched outer tube even with a low content of defects. However, strain engineering shows its limitation on superlubricity in the case of a large magnitude of strain or a high content of point defects. The mechanism of superlubricity in the DWCNT could be explained by the analysis of the energy barrier.

Phase-Controlled Synthesis of Monolayer Ternary Telluride with a Random Local Displacement of Tellurium Atoms.

Alloying 2D transition metal dichalcogenides has opened up new opportunities for bandgap engineering and phase control. Developing a simple and scalable synthetic route is therefore essential to explore the full potential of these alloys with tunable optical and electrical properties. Here, the direct synthesis of monolayer WTe2 x S2(1- x ) alloys via one-step chemical vapor deposition (CVD) is demonstrated. The WTe2 x S2(1- x ) alloys exhibit two distinct phases (1H semiconducting and 1T ' metallic) under different chemical compositions, which can be controlled by the ratio of chalcogen precursors as well as the H2 flow rate. Atomic-resolution scanning transmission electron microscopy-annular dark field (STEM-ADF) imaging reveals the atomic structure of as-formed 1H and 1T ' alloys. Unlike the commonly observed displacement of metal atoms in the 1T ' phase, local displacement of Te atoms from original 1H lattice sites is discovered by combined STEM-ADF imaging and ab initio molecular dynamics calculations. The structure distortion provides new insights into the structure formation of alloys. This generic synthetic approach is also demonstrated for other telluride-based ternary monolayers such as WTe2 x Se2(1- x ) single crystals.

Nano-friction behavior of phosphorene.

Nano-friction of phosphorene plays a significant role in affecting the controllability and efficiency of applying strain engineering to tune its properties. So far, the friction behavior of phosphorene has not been studied. This work studies the friction of single-layer and bilayer phosphorene on an amorphous silicon substrate by sliding a rigid tip. For the single-layer phosphorene, it is found that its friction is highly anisotropic, i.e. the friction is larger along the armchair direction than that along the zigzag direction. Moreover, pre-strain of the phosphorene also exhibits anisotropic effects. The friction increases with the pre-strain along the zigzag direction, but decreases with that along the armchair direction. Furthermore, the strong adhesion between the phosphorene and its substrate increases the friction between the phosphorene and the tip. For bilayer phosphorene, its friction highly depends on its stacking mode, which determines the contact interface with a commensurate or incommensurate pattern. This friction behavior is quite unique and greatly differs from that of graphene and molybdenum disulfide. Detailed analysis reveals that this behavior results from the combination effect of the friction contact area, the potential-energy profile of phosphorene, and its unique elongation.

Influence of Third Particle on the Tribological Behaviors of Diamond-like Carbon Films.

Tribological mechanisms of diamond-like carbon (DLC) films in a sand-dust environment are commonly unclear due to the complicated three-body abrasion caused by sand particles. This study investigates the three-body abrasion of the DLC film via molecular dynamics simulations. The influence factors such as the load, velocity, shape of the particle and its size are considered. It has been found that the friction and wear of the DLC film are determined by adhesion at a small load but dominated by both adhesion and plowing at a large load. A high velocity can increase the friction of the DLC film but decrease its wear, due to the response of its networks to a high strain rate indicated by such velocity. The shape of the particle highly affects its movement mode and thus changes the friction and wear of the DLC film. It is found that a small-sized particle can increase the friction and wear of the DLC film by enhancing plowing. These unique tribological mechanisms of the DLC film can help to promote its wide applications in a sand-dust environment.

Channel morphology effect on water transport through graphene bilayers.

The application of few-layered graphene-derived functional thin films for molecular filtration and separation has recently attracted intensive interests. In practice, the morphology of the nanochannel formed by the graphene (GE) layers is not ideally flat and can be affected by various factors. This work investigates the effect of channel morphology on the water transport behaviors through the GE bilayers via molecular dynamics simulations. The simulation results show that the water flow velocity and transport resistance highly depend on the curvature of the graphene layers, particularly when they are curved in non-synergic patterns. To understand the channel morphology effect, the distributions of water density, dipole moment orientation and hydrogen bonds inside the channel are investigated, and the potential energy surface with different distances to the basal GE layer is analyzed. It shows that the channel morphology significantly changes the distribution of the water molecules and their orientation and interaction inside the channel. The energy barrier for water molecules transport through the channel also significantly depends on the channel morphology.