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Molecular dynamics simulations have been performed to study the mechanical properties of methyl (CH(3)) functionalized graphene. It is found that the mechanical properties of functionalized graphene greatly depend on the location, distribution and coverage of CH(3) radicals on graphene. Surface functionalization exhibits a much stronger influence on the mechanical properties than edge functionalization. For patterned functionalization on graphene surfaces, the radicals arranged in lines perpendicular to the tensile direction lead to larger strength deterioration than those parallel to the tensile direction. For random functionalization, the elastic modulus of graphene decreases gradually with increasing CH(3) coverage, while both the strength and fracture strain show a sharp drop at low coverage. When CH(3) coverage reaches saturation, the elastic modulus, strength and fracture strain of graphene drop by as much as 18%, 43% and 47%, respectively.

We report molecular-dynamics simulation of carbon-nanotube-based drug delivery and release systems. We show that a peptide encapsulated inside or attached to the outer surface of a carbon nanotube can be released by another nanotube through a competitive replacement process. Energy analysis reveals that the van der Waals interaction plays the key role in this process, and the potential well between two nanotubes drives the competitive replacement. We further show that competitive replacement is a basic principle which may be generally explored for drug release. For example, one type of peptide can be used to replace/release another type of peptide, depending on the difference in their affinity for the nanotube. The effects of the peptide sequence and the nanotube size on the drug release process are also studied in this paper.

Nanometric cutting involves materials removal and deformation evolution in the surface at nanometer scale. At this length scale, atomistic simulation is a very useful tool to study the cutting process. In this study, large-scale molecular dynamics (MD) simulations with the model size up to 10 millions atoms have been performed to study three-dimensional nanometric cutting of copper. The EAM potential and Morse potential are used, respectively, to compute the interaction between workpiece atoms and the interactions between workpiece atoms and tool atoms. The material behavior, surface and subsurface deformation, dislocation movement, and cutting forces during the cutting processes are studied. We show that the MD simulation model of nanometric cutting has to be large enough to eliminate the boundary effect. Moreover, the cutting speed and the cutting depth have to be considered in determining a suitable model size for the MD simulations. We have observed that the nanometric cutting process is accompanied with complex material deformation, dislocation formation, and movement. We find that as the cutting depth decreases, the tangential cutting force decreases faster than the normal cutting force. The simulation results reveal that as the cutting depth decreases, the specific cutting force increases, i.e., “size effect” exists in nanometric cutting.

The thermal transport behavior of polycrystalline graphene is studied using molecular dynamics simulations, with focus on the effects of grain size, tensile strain, and temperature on the thermal conductivity. All the simulation samples have the same overall dimensions of 30 × 30 nm with average grain sizes ranging from 2.5 to 12.5 nm. It is found that polycrystalline graphene exhibits a significant reduction in thermal conductivity compared to single-crystalline graphene, and the smaller the grain size is, the more the thermal conductivity drops. The thermal conductivity of polycrystalline graphene with average grain size of 2.5 nm is only about 20% of single-crystalline graphene. However, the thermal conductivity of polycrystalline graphene is less sensitive to both the applied strain and temperature than that of single-crystalline graphene. The underlying mechanisms for the differences in thermal behavior are examined and discussed. These findings are important for the thermal management of graphene-based devices. Published version

Graphyne is an allotrope of graphene. The mechanical properties of graphynes (α-, β-, γ- and 6,6,12-graphynes) under uniaxial tension deformation at different temperatures and strain rates are studied using molecular dynamics simulations. It is found that graphynes are more sensitive to temperature changes than graphene in terms of fracture strength and Young's modulus. The temperature sensitivity of the different graphynes is proportionally related to the percentage of acetylenic linkages in their structures, with the α-graphyne (having 100% of acetylenic linkages) being most sensitive to temperature. For the same graphyne, temperature exerts a more pronounced effect on the Young's modulus than fracture strength, which is different from that of graphene. The mechanical properties of graphynes are also sensitive to strain rate, in particular at higher temperatures.

Recently, nanoglass (NG) was found to exhibit a surprising homogeneous superplastic deformation behavior. However, how the presence of notch affects its mechanical properties remains unexplored. Here, we perform molecular dynamics simulations on a superplastic Cu50Zr50 NG containing a pre-existing notch under tensile loading, with focus on the notch sensitivity. Our results show that when the notch size is smaller than or comparable to the average grain size (d), the NG still exhibits a superplastic deformation and shows notch-insensitivity. When the notch size is larger than d, however, the NG fails by localized shear banding emanating from the notch root and shows notch-sensitivity. The origin of this transition arises from the competition between the shear band nucleation induced by the stress concentration at the notch root and the growth of shear transformation zones distributed in the glass-glass interfaces. Our results provide useful guidelines for the design and engineering of NG with notch for st...

Silicene, a graphene-like two-dimensional silicon, has attracted great attention due to its fascinating electronic properties similar to graphene and its compatibility with existing semiconducting technology. So far, the effects of temperature and strain rate on its mechanical properties remain unexplored. We investigate the mechanical properties of silicene under uniaxial tensile deformation by using molecular dynamics simulations. We find that the fracture strength and fracture strain of silicene are much higher than those of bulk silicon, though the Young's modulus of silicene is lower than that of bulk silicon. An increase in temperature decreases the fracture strength and fracture strain of silicene significantly, while an increase in strain rate enhances them slightly. The fracture process of silicene is also studied and brittle fracture behavior is observed in the simulations.

We investigated the thermal conduction of monolayer MoS2 sheet and nanoribbons using molecular dynamics simulations. Room temperature thermal conductivity of monolayer MoS2 is found to be 1.35 W/mK, which is three orders of magnitude lower than that of graphene. In contrast to the remarkable size effect observed in graphene nanoribbons, the thermal conductivity of MoS2 nanoribbons is insensitive to width (3–16 nm), length (4–111 nm), and the type of edge, which are explained by the local heat flux analysis and phonon scattering mechanisms. The low thermal conductivity together with reported high Seebeck coefficient opens up the possibility to realize MoS2-based two-dimensional thermoelectric devices.

Graphyne, a new type of carbon allotropes, has attracted considerable attention in recent years. Using molecular dynamics simulations, we investigate the mechanical properties of four different graphynes (α-, β-, γ-, and 6,6,12-graphynes) functionalized with hydrogen. The simulations results show that hydrogenation can greatly deteriorate the mechanical properties of the graphynes. For the different graphynes with 100% H-coverage, the reduction in fracture stress depends on the percentage of acetylenic linkages in the graphyne structures: The more the acetylenic linkages, the larger the reduction. For the same graphyne, the reduction in fracture stress depends on the hydrogenation location, distribution, and coverage. Hydrogenation on the acetylenic linkages causes a larger reduction in fracture stress than that on the hexagonal rings. A line hydrogenation perpendicular to the tensile direction leads to a larger reduction in fracture stress than that when the line hydrogenation is parallel to the tensile direction. For random hydrogenation, the fracture stress and Young's modulus decrease rapidly at low H-coverage (

Atomistic simulations are performed to study the effects of size and shape of a superficial or internal notch on the strength and failure mechanism of CuZr metallic glass (MG) under tensile loading. Our results show that plastic deformation originating at the notch root reduces the stress concentration there and leads to a notch-insensitive normalized tensile strength. The notch, however, dictates the failure location as the plastic zone at the notch root serves as a nucleation site for shear band (SB) formation. It is shown that when the plastic zone size reaches a critical value, a SB starts to propagate from the notch root across the entire sample, causing the material failure. These results provide useful guidelines for the design, testing, and engineering of MG for structural applications.

We perform large-scale molecular dynamics simulations on diamond-like carbon to study wear mechanism and law at the nanoscale. Our simulations show that material loss during sliding varies linearly with normal load and sliding distance, consistent with Archard's law. Our simulations also show that the number of chemical bonds across the contact interface during sliding correlates well with friction force, but not with material loss, indicating that friction and wear follow different mechanisms. Our analysis reveals the following wear mechanism: the shear traction causes mass accumulation at the trailing end of contact, which is then lost by a cluster detachment process.

Silicene is a monolayer of silicon atoms arranged in honeycomb lattice similar to graphene. We study the thermal transport in silicene by using non-equilibrium molecular dynamics simulations. We focus on the effects of tensile strain and isotopic doping on the thermal conductivity, in order to tune the thermal conductivity of silicene. We find that the thermal conductivity of silicene, which is shown to be only about 20% of that of bulk silicon, increases at small tensile strains but decreases at large strains. We also find that isotopic doping of silicene results in a U-shaped change of the thermal conductivity for the isotope concentration varying from 0% to 100%. We further show that ordered doping (isotope superlattice) leads to a much larger reduction in thermal conductivity than random doping. Our findings are important for the thermal management in silicene-based electronic devices and for thermoelectric applications of silicene.

Graphyne is the allotrope of graphene. In this letter, four different graphynes (α, β, γ, and 6,6,12-graphenes) are investigated by molecular dynamics simulations to explore their mechanical properties and failure mechanisms. It is found that the presence of the acetylenic linkages in graphynes leads to a significant reduction in fracture stress and Young’s modulus with the degree of reduction being proportional to the percentage of the linkages. This deterioration in mechanical properties stems from the low atom density in graphynes and weak single bonds in the acetylenic linkages where the facture is initiated.

We investigate the thermal transport properties of carbon isotope doped graphene using nonequilibrium molecular dynamics simulations. We find that the interfacial thermal resistance between graphene and the isotope atoms causes severe reduction in thermal conductivity of the doped graphene. Furthermore, we find that thermal rectification occurs in the interface. Tensile strain leads to an increase in the interfacial thermal resistance and thermal rectification, while increasing temperature decreases these parameters. We calculate the phonon spectra and find that the thermal rectification is associated with the overlap areas in the phonon spectra.

Molecular dynamics simulations are performed to study the translocation of a DNA oligonucleotide in a carbon nanotube (CNT) channel consisting of CNTs of two different diameters. A strong gravitational acceleration field is applied to the DNA molecule and water solvent as an external driving force for the translocation. It is observed that both the CNT channel size and the strength of gravitational field have significant influence on the DNA translocation process. It is found that the DNA oligonucleotide is unable to pass through the (8,8) CNT even under strong gravitational fields, which extends previous finding that DNA cannot be self-inserted into a (8,8) CNT. It is shown that the DNA can pass through the (10,10)-(12,12) and (12,12)-(14,14) CNTs with stronger gravitational field resulting in faster translocation. The translocation time tau is found to follow the inverse power law relationship with the gravitational acceleration a as tau approximately a(-1.21). The energetic analysis of the translocation process shows that there is an energy barrier for DNA translocation into the (10,10) tube from the (14,14) tube, which is in contrast to previous report that DNA can be self-inserted into a (10,10) tube from outside the CNT. This difference with previous report shows that the dynamic behavior of DNA translocation inside a CNT channel is quite different from that of DNA translocation into a CNT from outside the CNT.