笼形水簇和溶解甲烷之间平均力势能的约束型分子动力学计算及其在天然气水合物成核研究中的意义

That the dodecahedral water cluster (DWC) can adsorb dissolved methane molecules, an important phenomenon related to the hydrate nucleation study, has been observed through molecular dynamics simulations, but it has not been explained satisfactorily [Guang-Jun Guo; Yi-Gang Zhang; Hua Liu. J. Phys. Chem. C, 2007, 111, 2595]. In order to explain this phenomenon by using the potential of mean force (PMF) between the DWC and the dissolved methane, we perform several series of constrained molecular dynamics simulations in the methane-water system. The distance between the center of DWC and the methane molecule is constrained from 5 Å to 18 Å by adding 0.2 Å every time. For each fixed distance, we perform 20 independent simulations to improve the statistical precision. We first get the constraint force between the DWC and the dissolved methane in each simulation and then calculate the PMF by integrating these forces. Subsequently, the radial distribution function (RDF) is obtained from the PMF through an equation of statistical mechanics. The results show that the RDF has a sharp peak at about 6.2 Å, successfully explaining why the DWC adsorbs dissolved methane molecules. The preferential binding coefficient is a positive value (=2.05±0.5), indicates that the DWC tends to adsorb dissolved methane rather than water molecules in methane aqueous solutions. The curve of PMF for the DWC encaging a methane almost coincides that for the empty DWC, meaning that it is the DWC rather than the encaged methane who could adsorb dissolved methane molecules. By comparing the curves of PMF for different directions of the DWC relative to the dissolved methane, we find that it is the cage face rather than the cage edge or vertex that plays an essential role when the DWC adsorbing dissolved methane. This research sheds light on the driving force for the methane adsorption, and it is helpful in understanding the nucleation process of methane hydrate.

铜-铝扩散焊及拉伸的分子动力学模拟

采用分子动力学方法模拟了铜-铝扩散焊过程,分析了理想平面铜-铝试件(001)晶面间扩散焊的过渡层厚度,并利用径向分布、键对分析方法分析了在不同的降温速率下过渡层的结构变化.降温速率大时,过渡层保持原有无序结构,降温速率小时,过渡层从无序结构向面心立方结构转变.还对扩散焊后的铜-铝试件进行了拉伸模拟,并与尺寸大小相近的单晶铜和单晶铝的拉伸模拟结果进行比较.结果发现焊接后的强度比单晶铝和单晶铜的强度都要小,最大应变值也小.

Inverse Grain-Size Effect On Twinning In Nanocrystalline Ni

A long-standing controversy exists between molecular dynamics simulations and experiments on the twinning propensity of nanocrystalline (NC) face-centered-cubic metals. For example, three-dimensional molecular dynamics simulations rarely observed twins in NC Ni, whereas experiments readily observed them. Here this discrepancy is resolved by experimental observation of an inverse grain-size effect on twinning. Specifically, decreasing the grain size first promotes twinning in NC Ni and then hinders twinning due to the inverse grain-size effect. Interestingly, no inverse grain-size effect exists on stacking fault formation. These observations are explained by generalized planar fault energies and grain-size effect on partial emissions.

Alternating Starvation Of Dislocations During Plastic Yielding In Metallic Nanowires

Using molecular dynamics simulations, we show that the mechanical deformation behaviors of single-crystalline nickel nanowires are quite different from their bulk counterparts. Correlation between the obtained stress-strain curves and the visualized defect evolution during deformation processes clearly demonstrates that a sequence of complex dislocation slip events results in a state of dislocation starvation, involving the nucleation and propagation of dislocations until they finally escape from the wires, so that the wires deform elastically until new dislocations are generated. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

MD simulation of the effect of contact area and tip radius on nanoindentation

Molecular dynamics simulations of nanoindentation are performed on monocrystal copper. A new "contact atoms" method is presented for calculating the contact area. Compared with conventional methods, this method can provide the contact area more accurately not only for sink-in but also for pile-up situation. The effect of tip radius on indentation is investigated too. The results indicate that the measured hardness of the material will become higher as the tip radius increases.

Partial-mediated slips in nanocrystalline Ni at high strain rate

Previous experiments on nanocrystalline Ni were conducted under quasistatic strain rates (similar to 3x10(-3)/s), which are much lower than that used in typical molecular dynamics simulations (>3x10(7)/s), thus making direct comparison of modeling and experiments very difficult. In this study, the split Hopkinson bar tests revealed that nanocrystalline Ni prefers twinning to extended partials, especially under higher strain rates (10(3)/s). These observations contradict some reported molecular dynamics simulation results, where only extended partials, but no twins, were observed. The accuracy of the generalized planar fault energies is only partially responsible, but cannot fully account for such a difference. (C) 2007 American Institute of Physics.

A unified model for dislocation nucleation, dislocation emission and dislocation free zone

In this paper, a unified model for dislocation nucleation, emission and dislocation free zone is proposed based on the Peierls framework. Three regions are identified ahead of the crack tip. The emitted dislocations, located away from the crack tip in the form of an inverse pileup, define the plastic zone. Between that zone and the cohesive zone immediately ahead of the crack tip, there is a dislocation free zone. With the stress field and the dislocation density field in the cohesive zone and plastic zone being, respectively, expressed in the first and second Chebyshev polynomial series, and the opening and slip displacements in trigonometric series, a set of nonlinear algebraic equations can be obtained and solved with the Newton-Raphson Method. The results of calculations for pure shearing and combined tension and shear loading after dislocation emission are given in detail. An approximate treatment of the dynamic effects of the dislocation emission is also developed in this paper, and the calculation results are in good agreement with those of molecular dynamics simulations.

The effect of thermal-activation on dislocation processes at an atomistic crack-tip

The effects of thermal activation on the dislocation emission from an atomistic crack tip are discussed, Molecular dynamics simulations at different constant temperatures are carried out to investigate the thermal effects. The simulated results show that the processes of the partial dislocation generation and emission are temperature dependent. As the temperature increases, the incipient duration of the partial dislocation nucleation becomes longer, the critical stress intensity factor for partial dislocation emission is reduced and, at the same loading level, more dislocations are emitted. The dislocation velocity moving away from the crack tip and the separations of partial dislocations are apparently not temperature dependent. The simulated results also show that, as the temperature increases, the stress distribution along the crack increases slightly. Therefore stress softening at the crack tip induced by thermal activation does not exist in the present simulation. A simple model is proposed to evaluate the relation of the critical stress intensity factor versus temperature. The obtained relation is in good agreement with our molecular dynamics results.

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.

Transport Properties And Induced Voltage In The Structure Of Water-Filled Single-Walled Boron-Nitrogen Nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration the diffusion coefficient the dipole orientation and the density distribution and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Theoretical studies on conformation comparison of braid-like and triplex DNA

Based on the experimental data of scanning tunneling microscopy (STM), models of three-stranded braid-like DNAs composed by three kinds of base triplets AAA, TAT and GCA were constructed. We investigated the braid-like DNAs and their comparative tripler DNAs using a molecular mechanics method. The three strands of braid-like DNAs are proven equivalent, while those of tripler DNAs are not. The conformational energies for braid-like DNAs were found to be higher than that for tripler DNAs. Each period in one strand of braid-like DNA has 18 nucleotides, half of which are right-handed, while the other half are left-handed. Additional discussions concerning sugar puckering modes and the H-bonds are also included. (C) 1999 Elsevier Science B.V. All rights reserved.

Tensile and compressive mechanical behavior of twinned silicon carbide nanowires

Molecular dynamics simulations with the Tersoff potential were used to study the response of twinned SiC nanowires under tensile and compressive strain. The critical strain of the twinned nanowires can be enhanced by twin stacking faults, and their critical strains are larger than those of perfect nanowires with the same diameters. Under axial tensile strain, the bonds of the nanowires are stretched just before failure. The failure behavior is found to depend on the twin segment thickness and the diameter of the nanowires. An atomic chain is observed for thin nanowires with small twin segment thickness under tension strain. Under axial compressive strain, the collapse of twinned SiC nanowires exhibits two different failure modes, depending on the length and diameter of the nanowires, i.e., shell buckling for short nanowires and columnar buckling for longer nanowires.

Stone-Wales defects created by low energy recoils in single-walled silicon carbide nanotubes

The defect creation at low energy events was studied using density functional theory molecular dynamics simulations in silicon carbide nanotubes, and the displacement threshold energies determined exhibit a dependence on sizes, which decrease with decreasing diameter of the nanotubes. The Stone-Wales (SW) defect, which is a common defect configurations induced through irradiation in nanotubes, has also been investigated, and the formation energies of the SW defects increase with increasing diameter of the nanotubes. The mean threshold energies were found to be 23 and 18 eV for Si and C in armchair (5,5) nanotubes. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3238307]

Diamond nucleation by energetic pure carbon bombardment

Deposition of 1000 eV pure carbon ions onto Si(001) held at 800 degrees C led to direct nucleation of diamond crystallites, as proven by high-resolution transmission electron microscopy and electron energy loss spectroscopy. Molecular dynamic simulations show that diamond nucleation in the absence of hydrogen can occur by precipitation of diamond clusters in a dense amorphous carbon matrix generated by subplantation. Once the diamond clusters are formed, they can grow by thermal annealing consuming carbon atoms from the amorphous matrix. The results are applicable to other materials as well.