Lattice dynamical simulation of methane hydrate

INS （Inelastic Neutron Scattering） spectrum of methane hydrate was measured on MARI （a direct-geometry chopper spectrometer） at Ruther-ford Appleton Laboratory, UK. Compared with ice Ih, it is found that the whole spectrum of methane hydrate moves toward high-energy by about 1.5 meV. Using lattice dynamical （LD） technique, computer simulations of methane hydrate were carried out. In the simulations, four potential models （BE TIP3P, TIP4P, MCY） were employed to calculate the phonon density of states （PDOS）. Comparing the calculated PDOS spectrum with the experimental spectrum, it is found that BF, TIP4P, and TIP3P potential lattices give out well-separated translational and librational bands while MCY potential lattice is unstable to do so and this model is not suitable to describe hydrate system.

Guest-Host Interaction Study in Clathrate Hydrates Using Lattice Dynamics Simulation

Lattice dynamics simulation of several gas hydrates （helium, argon, and methane） with different occupancy rates has been performed using TIP3P potential model. Results show that the coupling between the guest and host is not simple as depicted by the conventional viewpoints. For clathrate hydrate enclosing small guest, the small cages are dominantly responsible for the thermodynamic stability of clathrate hydrates. And the spectrum of methane hydrate is studied compared with argon hydrate, then as a result, shrink effect from positive hydrogen shell is proposed.

Interaction Study of Guest with Host in Clathrate Hydrate

Lattice dynamical simulations of noble gas hydrate structures I and II have been performed. Potential energies were investigated to study the influence of guest species on the stability of the hydrate structure. Results show that when the diameter of inclusion molecules is between 3 A and 4.2 A, such as Ar and Kr, the critical role of the 512 cage in the stabilization of hydrates becomes effective. For Xe hydrates SI and SII, with the help of lattice dynamical calculations, the modes attributions are identified directly. We proposed the resonant effect of the fingerprint frequency at about 7 meV and 10 meV which arise from the coupling of Xe molecules in the 512 cage with the host lattice.

Lattice Thermal Conductivity of Boron Nitride Nanoribbon from Molecular Dynamics Simulation

The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function（HCACF）. HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride（BN） monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.