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Many researches have shown that nanotwinned structure and graphene reinforcing phase can improve the mechanical properties of aluminum (Al) metal, but the synergistic effect of the two on nanoindentation mechanical response of Al matrix composites is rarely reported. In this research, based on molecular dynamics simulations, the nanoindentation mechanical properties and microscopic deformation mechanisms of graphene/nanotwinned Al matrix composites are studied. The effect of the inclination angle and spacing of the twin boundaries (TBs), the insertion position of the graphene sheet, the graphene coating and the layer number of the graphene sheet on the nanoindentation mechanical properties of the Al matrix composites is analyzed. The nanoindentation mechanical properties of nanotwinned Al strongly depend on the inclination angle of TBs, and the dislocation slip modes mainly includes three types: hard mode I (dislocation pile-up penetration mode), soft mode I (partial dislocation parallel twin boundary slip mode) and hard mode II (dislocation limited slip mode). Moreover, as the twin boundary spacing increases, the dislocation slip mode starts to weaken until the nanoindentation mechanical properties are insensitive to the twin inclination orientation. The insertion of the graphene sheet weakens the indentation mechanical properties of the nanotwinned Al matrix composite, which is attributed to the interaction of the graphene with the dislocations and the subsequent absorption of part of them. The weakening effect depends on the distance between the graphene/Al interface and the plastic zone. What's more, graphene coating can improve the indentation mechanical properties of composites. In addition to the load bearing effect of graphene in the elastic stage, this strengthening effect is also attributed to the combined action of graphene and TBs in the plastic stage, which makes the dense dislocation network widely distributed around the indentation of graphene coating and induces the interfacial strain hardening. [ABSTRACT FROM AUTHOR]

[Display omitted] • Adhesive forces of a single anisole on G-OH/Gr surface are got via AFM experiments. • Anisole exhibits two types of adhesive forces on G-OH surface. • Hydroxyl group has significant effect on the adhesive force of G-OH to anisole. • Conformational changes of anisole cause two peaks of its force-height curve to G-OH. Measuring and understanding interaction forces between hydroxylated graphene (G-OH) and aromatic compounds is significant for the applications of composites based on G-OH, such as 3D graphene derivatives preparation and wastewater treatment. In this research, the adsorption/separation mechanical behavior of anisole on graphene and G-OH surfaces was investigated by atomic force microscopy (AFM) experiments and molecular dynamics (MD) simulations. The adsorption and separation curves of anisole on graphene and G-OH surfaces were obtained by experiments, and the adhesive forces of a single anisole were achieved by the Poisson statistics method. It is found that there are two types of adhesive forces between anisole and G-OH. For graphene and anisole, two extreme values are got by the adsorption and separation processes, and the adhesive force obtained by the separation process is approximately equal to one type of adhesive force between anisole and G-OH. Furthermore, MD simulation results reveal that the maximum adhesive force of anisole on the G-OH surface depends on its position relative to the hydroxyl group, and anisole has a greater affinity near the hydroxyl group. The position and planar angle of the anisole conformations cause the difference in adhesive forces. [ABSTRACT FROM AUTHOR]

In drug delivery systems, graphene materials are promising drug carriers. Drug molecules are loaded on graphene through π-π interaction between graphene and benzene ring structure, which is widely found in organic drug molecules. Then the drug molecules are released under different conditions, such as different environmental pH, at lesion site. In the application, the adsorption and desorption between benzene ring structure in drug molecules and graphene play a key role. Herein, an experimental method for measuring the adhesion force between a single phenyl and graphene is proposed, and the adsorption and desorption mechanical properties of a benzene ring structure on graphene surface at different environmental pH are firstly measured. The experimental results show that the adhesion force decreases with the increase of environmental pH. Moreover, molecular dynamics simulations show that the influence of pH on adhesion force is mainly realized by changing the electrostatic potential distribution on graphene surface, and the interaction force between a single benzene and graphene changes from attractive to repulsive with the increase of environmental alkalinity. In addition, a molecular dynamics model for the dynamic adsorption and desorption capacities of benzene molecules on graphene surface at different quantity of ions is established. Benzene molecules can achieve full adsorption on the surface of graphene when there are 10 and 20 hydrogen ions. And benzene molecules can achieve full desorption on the surface of graphene when there are 10 and 20 hydroxide ions. [Display omitted] [ABSTRACT FROM AUTHOR]

The superb mechanical properties make graphene an ideal candidate material for impact protection. Combining molecular dynamics simulations and theoretical analyses, the deformation and failure modes, energy absorption of single-layer graphene under ballistic impact are investigated. According to numerical and theoretical results, the expression for residual velocity of projectile after impact is given. The dependence of deformation and failure modes, energy absorption mechanisms, specific penetration energy (SPE) on impact velocity is analyzed. The results show that during low-velocity impact, there are conical deformation region (CDR), star-like crack and monoatomic carbon chain in graphene. Energy absorption mechanisms of graphene are mainly local deformation and fracture. With increasing impact velocity, the size of CDR decreases. The star-like crack gradually transforms into circular hole. When impact velocity is high enough, carbon atoms within projectile projection area in graphene will be ejected in the form of debris. The kinetic energy (KE) loss of projectile is converted into KE of debris carbon atoms and fracture energy of carbon bonds. Besides, it is also found that SPE (dominant factors are deformation of conical region and KE increments) exhibits a decreasing–increasing trend with increasing impact velocity. When impact velocity is the same, SPE decreases with increasing projectile diameter. [Display omitted] • Energy absorption of graphene under ballistic impact is studied by MD simulations. • The expression for residual velocity of rigid projectile after impact is given. • The dependence of deformation and failure modes on impact velocity is discussed. • Energy absorption mechanism of graphene during impact process is analyzed. • The effect of impact velocity on specific penetration energy is studied. [ABSTRACT FROM AUTHOR]

In field of drug delivery, graphene is a potential material as drug carrier due to its large specific surface area and excellent chemical stability. Many kinds of drug molecules can be adsorbed on graphene surface through single or multiple benzene ring structures in drug molecules. Graphene loaded with drug molecules needs to be transported to the lesion site through blood. The content of water molecules in blood accounts for 92%. Therefore, the influence of water molecule on adsorption performance cannot be ignored. Here, the influence and mechanism of water molecule on the adsorption properties between benzene molecule and graphene is studied. The adsorption models of benzene molecule on graphene surface in vacuum and water environments are established, respectively. The adhesion energy, adhesion force and stable adsorption position of benzene molecule in two environments are analyzed by molecular dynamics simulation and potential function theory. Moreover, a model of preadsorption of a single water molecule on graphene surface is further presented, which explains the reason of the difference in adsorption performance in vacuum and water environment from the perspective of energy. The preadsorption of water molecule on graphene surface promotes the adsorption of benzene molecule. [Display omitted] [ABSTRACT FROM AUTHOR]

Many studies have shown that both the nanotwinned structure and the graphene reinforcing phase can improve the mechanical properties of aluminum, but the synergistic effect of the two on the strengthening and toughening mechanisms of aluminum matrix composites has rarely been reported. In this work, the mechanical properties and microscopic deformation mechanisms of graphene/nanotwinned aluminum matrix composites under uniaxial tensile load are studied by molecular dynamics simulations. The effects of the distribution patterns of graphene and twin boundaries (TBs), their angles and the number of graphene layers on the mechanical behaviors of graphene/nanotwinned aluminum matrix composites are analyzed. It is found that the synergistic effect of TBs and graphene results in secondary reinforcement of aluminum matrix composites in the plastic stage, resulting in enhanced strength and toughness. Moreover, the elastic modulus, strength and toughness of graphene/nanotwinned aluminum matrix composites increase linearly with the number of graphene layers. By analyzing the microscopic deformation and dislocation evolution of aluminum matrix composites, the mechanisms of dislocation derivation and propagation induced by graphene and TBs are explored. In addition, it is found that there is a competition between graphene and TBs for the dislocation evolution, and the graphene can weaken the dislocation blocking effect of TBs. Finally, it is proved that the angle between graphene and TBs will weaken the mechanical properties of the composites. The effect of the TB angle on the mechanical properties of graphene/nanotwinned aluminum matrix composites is discussed in three cases, depending on the stress-strain curve and the microstructure deformation mechanism. • The effect of graphene and TBs on mechanical properties of Al-matrix is studied. • The influence of distribution patterns and layer number of graphene is analyzed. • The effect of the inclination angle of TBs and graphene is considered. • The mechanisms of dislocation derivation and propagation is explored. [ABSTRACT FROM AUTHOR]

The static and dynamic mechanical behaviors of atoms/ions migrating on graphene surface are investigated via theoretical and numerical calculations, and a design idea of nano-scale device that can be used for atoms/ions screening is proposed on this basis. By using the Fourier expansion of the interaction potential between atoms, the analytical expression of the interaction force between an atom/ion and infinitely large graphene is derived. The dependence of the interaction force on the vertical distance from the atom/ion to graphene surface and the atomic/ionic types are analyzed. Based on the interaction force, a dynamics governing equation for the migration of atoms/ions on graphene surface is established, and the dynamics behaviors of atoms/ions when they migrate on the graphene surface at different initial velocities are studied. Taking lithium-ion as an example, it is found that there are three migration states along the armchair direction of graphene. No matter which migration state, the lithium-ion will eventually be stably adsorbed above the center of a hexagonal carbon ring (the hollow site). By adjusting the initial velocity, the lithium-ion can be steadily adsorbed at the specified sites, so as to control the migration distance of lithium-ion. What's more, the functional relationship between the critical initial velocity of the lithium-ion and the stable adsorption sites on graphene surface is given, and the influence of the vertical distance from the lithium-ion to graphene surface on the migration process is analyzed. In addition, the dynamics behaviors of the migration of different atoms/ions on graphene surface are studied, and it is found that the migration of alkali metal particles is more free with the increase of atomic number, and the stable site is further away from the initial position, which is in good agreement with the results of molecular dynamics simulation in the literature. Besides, the effects of initial position, damping and migration path on the dynamics behaviors of atoms/ions migrating on graphene surface are also studied. Finally, on the basis of theoretical results, a design idea of graphene-based nano-scale device is proposed, which can be used to screen specified atoms/ions and control their in and out positions. Image 1 • The mechanical behaviors of atoms/ions migrating on graphene are investigated. • The dependence of dynamics behavior of atoms/ions on initial velocity is studied. • The influence of atomic/ionic types on the dynamics behavior is described. • The effects of initial position, damping and migration path are considered. • A design idea of graphene-based nanodevice for atoms/ions screening is proposed. [ABSTRACT FROM AUTHOR]

The negative Poisson's ratio (NPR) of graphene is studied via molecular dynamics (MD) simulations when epoxy groups are orderly arranged on its surface. When two epoxy groups are located on the same side of the zigzag bridge in a representative cell of graphene, a ripple area appears on the graphene surface. A truss structure model of the ripple is presented to reveal the nature of the NPR phenomenon due to the de-wrinkling effect during stretching. Based on this, the wrinkle region is defined as a periodic distribution unit, and it is evenly distributed along the X- and Y-direction in the 5 nm × 5 nm graphene, then it is found that graphene exhibits a remarkable negative Poisson's ratio phenomenon. In addition, the results show that the oxygen atoms proportion of graphene significantly influence its NPR, and the NPR is the most remarkable when the proportion of oxygen atoms is 4.2 %. [Display omitted] • NPR of graphene caused by epoxy group was studied by theoretical and MD method. • A truss structure model was presented to reveal the nature of NPR phenomenon. • The designed graphene containing epoxy groups exhibits remarkable NPR phenomenon. • NPR of graphene containing epoxy groups depends on the proportion of oxygen atoms. • GO with 4.2 % oxygen atoms has the most remarkable NPR. [ABSTRACT FROM AUTHOR]

The Poisson's ratio of the in-plane pristine armchair and zigzag graphene under uniaxial tensile loading is studied by molecular dynamics simulations, which indicates that Poisson's ratio strongly depends on the tensile strain. At the critical strain, the Poisson's ratio will transform from positive to negative, and the critical strain of the zigzag is far less than that of armchair. The study on the representative cell of graphene shows that the intrinsic nature of strain-induced negative Poisson's ratio (NPR) is the competition between the variation rates of bond length and bond angle. Meanwhile, the critical strain that induces NPR has significant size effects, which depends on the proportion of representative cells at the width boundary in the whole graphene. What's more, 5-8-5 defect has a significant effect on the NPR phenomenon of graphene. By introducing 5-8-5 defects into in-plane graphene, the critical strain value that induces NPR can be effectively regulated by adjusting the distribution modes and percentage of defects. The distributions of 5-8-5 defects adjacent to each other in the X-direction and Y-direction can significantly reduce the critical strain value. Furthermore, by increasing the percentage of 5-8-5 defects in graphene, the critical strain value can be reduced to about 50%, and the 5-ring defect plays a vital role in reducing the critical strain value. Based on this, a penta-graphene consisting entirely of 5-rings is constructed, and its Poisson's ratio is studied. The results confirm that the critical strain that induces NPR is 0. In a word, the NPR of in-plane pristine graphene can be induced by tensile strain, 5-8-5 defects can regulate the critical strain value of NPR, and penta-graphene is a perfect NPR material. [Display omitted] • Poisson's ratio will transform positive to negative at critical strain. • NPR originates from competition between the variation rates of bond length and bond angle. • The critical strain that induces NPR of graphene has significant size effects. • The distributions and percentage of 5-8-5 defects significantly reduce the critical strain. • The critical strain that induces NPR for a penta-graphene consisting entirely of 5-rings is 0. [ABSTRACT FROM AUTHOR]