Molecular dynamics studies of brittle fracture of SiO2

By applying for molecular dynamics (MD) simulation and Griffith fracture criterion, the brittle behavior of crack extension of mode I type is investigated. The critical stress intensity factor (SIF)K-Ic(MD) of crack extension is calculated, and the evolution of atoms near crack tip is observed. It is found that K-Ic(MD) is in good agreement with the Griffith ftacture criterion K-Ic(Griffith).

Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup

The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous Solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It is demonstrated that the hybrid QM/MM method is both accurate and efficient to describe the conformations of DPPC headgroup. Folded structures of headgroup are found in gas phase calculations. In this work, both monohydration and polyhydration phenomena are investigated. In monohydration, different water association sites are studied. Both the hydration energy and the quantum properties of DPPC and water molecules are calculated at the DFT level of theory after geometry optimization. The binding force of monohydration is estimated by using the scan method. In polyhydration, more extended conformations are found and hydration energies in different polyhydration styles are estimated. (C) 2008 Elsevier Inc. All rights reserved.

Large-eddy simulation of flows past a flapping airfoil using immersed boundary method

The numerical simulation of flows past flapping foils at moderate Reynolds numbers presents two challenges to computational fluid dynamics: turbulent flows and moving boundaries. The direct forcing immersed boundary (IB) method has been devel- oped to simulate laminar flows. However, its performance in simulating turbulent flows and transitional flows with moving boundaries has not been fully evaluated. In the present work, we use the IB method to simulate fully developed turbulent channel flows and transitional flows past a stationary/plunging SD7003 airfoil. To suppress the non-physical force oscillations in the plunging case, we use the smoothed discrete delta function for interpolation in the IB method. The results of the present work demonstrate that the IB method can be used to simulate turbulent flows and transitional flows with moving boundaries.

Monte Carlo Simulation Of Thermal Fluctuations Below The Onset Of Rayleigh-Benard Convection

The density fluctuations below the onset of convection in the Rayleigh-Benard problem are studied with the direct simulation Monte Carlo method. The particle simulation results clearly show the connection between the static correlation functions of fluctuations below the critical Rayleigh number and the flow patterns above the onset of convection for small Knudsen number flows (Kn=0.01 and Kn=0.005). Furthermore, the physical nature for no convection in the Rayleigh-Benard problem under large Knudsen number conditions (Kn>0.028) is explained based on the dynamics of fluctuations.

Dynamics of RNA with A6 bulge loop

In order to understand the behavior of RNAs with large bulges In solution, molecular dynamics was performed on the RNA molecule in water with A6 bulge. The result of simulation showed that nonstacked conformation Is the main conformation in large bulges, and the backbone of large bulge is of great conformational flexibility, but bulges-induced bends are relatively rigid. The fluctuation in bulge has little influence on the bend angle of RNAs.

Investigation of gain recovery for InAs/GaAs quantum dot semiconductor optical amplifiers by rate equation simulation

The gain recoveries in quantum dot semiconductor optical amplifiers (QD SOAs) are numerically studied by rate equation simulation. Similar to the optical pump-probe experiment, the injection of double 150 fs optical pulses is used to simulate the gain recovery of a weak continuous signal under different injection levels, inhomogeneous broadenings, detuning wavelengths, and pulse signal energies for the QD SOAs. The obtained gain recoveries are then fitted by a response function with multiple exponential terms to determine the response times. The gain recovery can be described by three exponential terms with the time constants, which can be explained as carrier relaxation from the excited state to the ground state, carrier captured by the excited state from the wetting layer, and the supply of the wetting layer carriers. The fitted lifetimes decrease with the increase of the injection currents under gain unsaturation, slightly decrease with the decrease of inhomogeneous broadening of QDs, and increase with the increase of detuning wavelength between continuous signal and pulse signal and the increase of the pulse energy.

Controlling electronic structures by irradiation in single-walled SiC nanotubes: a first-principles molecular dynamics study

Using first-principles molecular dynamics simulations, the displacement threshold energy and defect configurations are determined in SiC nanotubes. The simulation results reveal that a rich variety of defect structures (vacancies, Stone-Wales defects and antisite defects) are formed with threshold energies from 11 to 64 eV. The threshold energy shows an anisotropic behavior and exhibits a dramatic decrease with decreasing tube diameter. The electronic structure can be altered by the defects formed by irradiation, which suggests that the electron irradiation may be a way to use defect engineering to tailor electronic properties of SiC nanotubes.

A time-varying controllable fault-tolerant field associative memory model and its simulation

A time-varying controllable fault-tolerant field associative memory model and the realization algorithms are proposed. On the one hand, this model simulates the time-dependent changeability character of the fault-tolerant field of human brain's associative memory. On the other hand, fault-tolerant fields of the memory samples of the model can be controlled, and we can design proper fault-tolerant fields for memory samples at different time according to the essentiality of memory samples. Moreover, the model has realized the nonlinear association of infinite value pattern from n dimension space to m dimension space. And the fault-tolerant fields of the memory samples are full of the whole real space R-n. The simulation shows that the model has the above characters and the speed of associative memory about the model is faster.

Simulation and fabrication of thermo-optic variable optical attenuators based on multimode interference coupler

A type of thermo-optic variable optical attenuator based on multimode interference coupler is proposed. The optical field propagation properties of the devices are simulated using finite difference beam propagation method. The propagation loss of the fabricated device is 2-4.2 dB at the wavelength range 1510-1610 nm. The total power consumption is 370 mW and the maximum attenuation is more than 25 dB, which almost can meet the requirements of optical fiber communication systems.

Simulation and fabrication of thermo-optic variable optical attenuators based on multimode interference coupler

A type of thermo-optic variable optical attenuator based on multimode interference coupler is proposed. The optical field propagation properties of the devices are simulated using finite difference beam propagation method. The propagation loss of the fabricated device is 2-4.2 dB at the wavelength range 1510-1610 nm. The total power consumption is 370 mW and the maximum attenuation is more than 25 dB, which almost can meet the requirements of optical fiber communication systems.

Molecular-dynamics investigation on polarization retention of barium titanate nanofilm arising from ordered oxygen vacancy

Molecular-dynamics simulations have been carried out to investigate the electric hysteresis of barium titanate nanofilm containing oxygen vacancy ordering array parallel to the {101} crystal plane. The results obtained show a significant weakening of polarization retention from non-zero value to zero as the size of the array was reduced to a critical level, which was attributed to the formation and motion of head-to-head domain wall structure under external field loading process. By comparing with materials containing isolated oxygen vacancies, it was found that the zero retention was due to the oxygen vacancy ordering array rather than to the concentration of oxygen vacancy. Copyright (C) EPLA, 2010

Large-eddy simulation of flows past a flapping airfoil using immersed boundary method

The numerical simulation of flows past flapping foils at moderate Reynolds numbers presents two challenges to computational fluid dynamics: turbulent flows and moving boundaries. The direct forcing immersed boundary (IB) method has been developed to simulate laminar flows. However, its performance in simulating turbulent flows and transitional flows with moving boundaries has not been fully evaluated. In the present work, we use the IB method to simulate fully developed turbulent channel flows and transitional flows past a stationary/plunging SD7003 airfoil. To suppress the non-physical force oscillations in the plunging case, we use the smoothed discrete delta function for interpolation in the IB method. The results of the present work demonstrate that the IB method can be used to simulate turbulent flows and transitional flows with moving boundaries.

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

The comparison of aggregation behaviors between the branched block polyether T1107 (polyether A) and linear polyether (EO)(60)(PO)(40)(EO)(60) (polyether B) in aqueous solution are investigated by the MesoDyn simulation. Polyether A forms micelles at lower concentration and has a smaller aggregation number than B. Both the polyethers show the time-dependent micellar growth behaviors. The spherical micelles appear and then change to rod-like micelles with time evolution in the 10 vol% solution of polyether A. The micellar cluster appears and changes to pseudo-spherical micelles with time evolution in the 20 vol% solution of polyether A. However, the spherical micelles appear and change to micellar cluster with time evolution in the 20 vol% polyether B solution. The shear can induce the micellar transition of both block polyethers. When the shear rate is 1x10(5) s(-1), the shear can induce the sphere-to-rod transition of both polyethers at the concentration of 10 and 20 vol%. When the shear rate is lower than 1x10(5) s(-1), the huge micelles and micellar clusters can be formed in the 10 and 20 vol% polyether A systems under the shear, while the huge micelles are formed and then disaggregated with the time evolution in the 20 vol% polyether B system.