The process of heat conduction in a chain with periodic potential nearest-neighbor interaction is investigated by means molecular dynamics simulation. It demonstrated that the allows one to obtain normal conductivity an isolated one-dimensional conserved momentum. system exhibits transition from infinite growth its temperature. physical reason for excitation high-frequency stationary localized rotational modes. These modes absorb momentum and facilitate locking flux.

We analyze numerically thermal conductivity of graphene nanoribbons with perfect and rough edges. demonstrate that edge roughness can suppress by two orders magnitude. This effect is associated the edge-induced energy localization suppression phonon transport, it becomes more pronounced for longer low temperatures.

We provide molecular-dynamics simulation of heat transport in one-dimensional molecular chains with different interparticle pair potentials. show that the thermal conductivity is finite thermodynamic limit potentials allow for bond dissociation. The Lennard-Jones, Morse, and Coulomb are such convergence provided by phonon scattering on locally strongly stretched loose interatomic bonds at low temperature many-particle high temperature. On other hand, a confining potential, which does not...

Surface and bulk ripplocations in layered nanomaterials have recently attracted the attention of researchers because they possess properties topological solitons, which are capable efficient transportof mass energy mediating plastic deformation. In a ripplocation, one or few layers at surface material bent folded. So far, only static been analyzed. present study, dynamics graphene bubbles folds on graphite substrate analyzed by full-atomic molecular with help two-dimensional chain model. It...

The effect of weak magnetic fields on biosystems is the subject matter science magnetobiology. There are objective factors, due to theory lagging far behind experiment, that hindering development this science. Academic interest in restrained by fact experimental data lack a clear physical explanation. Besides, there strong imbalance how physics and biology involved magnetobiology, former being still infancy respect. It which currently driving force for This brief analytical review focuses...

Dynamics of topological solitons describing open states in the DNA double helix are studied framework a model that takes into account asymmetry helix. It is shown three types can occur chain. Interaction between solitons, their interactions with chain inhomogeneities, and stability respect to thermal oscillations investigated.

We study numerically the thermal conductivity of single-walled carbon nanotubes for cases an isolated nanotube and a interacting with substrate. employ two different numerical methods: (i) direct modeling heat transfer by molecular-dynamics simulations (ii) analysis equilibrium dynamics means Green-Kubo formalism. For effective interatomic interactions, we both Brenner potentials intermolecular used in large macromolecules. demonstrate that, quite independently methods employed used,...

Molecular dynamics simulations based on many-body interatomic potentials are conducted to investigate the formation of unidirectional ripples in zigzag and armchair graphene nanoribbons with clamped edges under in-plane uniform strain. The ripple is found be a result buckling membrane forces having compressive tensile principle components. This study demonstrates that amplitude orientation can controlled by change components applied wavelength practically independent strain but increases...

We study vibrational states localized at the edges of graphene nanoribbons. Such surface oscillations can be considered as a phonon analog Tamm well known in electronic theory. consider both armchair and zigzag stripes demonstrate that modes correspond to phonons nanoribbon, they classified in-plane out-of-plane modes. In addition, nanoribbons anharmonic edge experience longitudinal localization form self-localized nonlinear modes, or breather solitons.

The carbon nanoscroll is a unique topologically open configuration of graphene nanoribbons possessing outstanding properties and application perspectives due to its morphology. However, the molecular dynamics study nanoscrolls with more than few coils limited by computational power. Here, we propose simple model chain moving in plane, allowing us describe folded rolled packaging long nanoribbons. used set possible stationary states low-frequency oscillation modes isolated single-layer...

We study the properties of heat conduction in chains coupled particles subjected to different anharmonic on-site potentials. Particular emphasis is placed on role breathers saturation thermal conductivity for with hard anharmonicity. When chain are subject potentials soft anharmonicity, we find a characteristic temperature, below which decreases but while above it increases.

The process of heat conduction in one-dimensional lattices with on-site potential is studied by means numerical simulation. Using the discrete Frenkel-Kontorova, ${\ensuremath{\varphi}}^{4},$ and sinh-Gordon models we demonstrate that contrary to previously expressed opinions sole anharmonicity insufficient ensure normal conductivity these systems. character determined spectrum nonlinear excitations peculiar for every given model therefore depends on concrete shape temperature lattice....

Results of extensive and accurate numerical studies on heat transfer in a system particles with unequal masses, interacting through hard-point potentials two types symmetry, are reported. The confined one-dimensional box fixed ends coupled to reservoirs at different temperatures. study aims throw light upon recent controversial results thermal conductivity systems. When the interact elastic collisions (a standard asymmetric case), is shown have always infinite (anomalous) as follows from...

We study large-amplitude oscillations of carbon nanotubes with chiralities (m, 0) and m) predict the existence spatially localized nonlinear modes in form discrete breathers. In index we find three types breathers associate longitudinal, radial, torsion anharmonic vibrations, however only twisting are found to be nonradiating which survive a curved geometry described by three-dimensional microscopic model remain long-lived even presence thermal fluctuations.

We present a detailed description of semiquantum molecular dynamics simulation stochastic system interacting particles. Within this approach, the is described with use classical Newtonian equations motion in which effects phonon quantum statistics are introduced through random Langevin-like forces specific power spectral density (the color noise). The noise describes interaction thermostat. apply technique to thermal properties and heat transport different low-dimensional nanostructures....

We demonstrate numerically that armchair graphene nanoribbons can support vibrational localized states in the form of surface solitons. Such appear through self-localization energy along edge nanoribbon, and they decay rapidly inside structure. find five types such solitary waves including in-plane out-of-plane breathers moving envelope

Thermal conductivity of isolated single molecule DNA fragments is importance for nanotechnology, but has not yet been measured experimentally. Theoretical estimates based on simplified (1D) models predict anomalously high thermal conductivity. To investigate properties we have developed a 3D coarse-grained (CG) model that retains the realism full all-atom description, significantly more efficient. Within proposed each nucleotide represented by six particles or grains; grains interact via...

We study the motion of C60 fullerene molecules and short-length carbon nanotubes on graphene nanoribbons. reveal that character depends temperature: for T < 150 K main type is sliding along surface, but higher temperatures replaced by rocking rolling. Modeling buckyball with an included metal ion demonstrates this molecular complex undergoes a rolling nanoribbon constant velocity under action electric field. The similar effect observed in presence heat gradient applied to nanoribbon,...

The nonlinear dynamics of a one-dimensional molecular crystal in the form chain planar coronene molecules is analyzed. Using dynamics, it shown that supports acoustic solitons, rotobreathers, and discrete breathers. An increase size leads to an number internal degrees freedom. This results rate emission phonons from spatially localized excitations decrease their lifetime. Presented contribute understanding effect rotational vibrational modes on crystals.