Related papers: Thermal decomposition of a honeycomb-network sheet…
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…
Heat diffusion describes the process by which heat flows from areas with higher temperatures to ones with lower temperatures. This concept was previously adapted to graph structures, whereby heat flows between nodes of a graph depending on…
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
We obtained numerical and closed-form analytic expressions for finite-temperature plasmon dispersion relations for intrinsic graphene in the presence of a finite energy gap in the energy spectrum. The calculations were carried out using the…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
We consider a free liquid sheet, taking into account the dependence of surface tension on temperature, or concentration of some pollutant. The sheet dynamics are described within a long-wavelength description. In the presence of viscosity,…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
We generalize and apply a microscopic force-level statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of permanent crosslinking in polymer networks on the…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
Molecular dynamics simulations were carried out to test the thermodynamic theory of weakly excited, two-dimensional granular systems [Hayakawa and Hong, Phys. Rev. Lett. 78, 2764 (1997)], where granular materials are viewed as a collection…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
Folding kinetics of a lattice model of protein is studied. It uses the Random Energy Model for the intrachain couplings and a temperature dependent free energy of solvation derived from a realistic hydration model of apolar solutes. The…
The time evolution of the thermally activated decay rates is considered. This evolution is of particular importance for the recent nanoscale experiments discussed in the literature, where the potential barrier is relatively low (or the…
A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
The investigation of thermal convection of a fluid with the dependence of thermal diffusivity on temperature in a vertical Hele Shaw cell heated from below has been fulfilled theoretically.The expression for equilibrium temperature…
We study the influence of thermal fluctuations on the fracture of elastic networks, via simulations of the uniaxial extension of central-force spring networks with varying rigidity, i.e. connectivity. Studying their failure response, both…
Based on the tensor network state representation, we develop a nonlinear dynamic theory coined as network contractor dynamics (NCD) to explore the thermodynamic properties of two-dimensional quantum lattice models. By invoking the rank-$1$…