Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

Docking and molecular dynamics study on the inhibitory activity of coumarins on aldose reductase

In order to explore the inhibitory mechanism of coumarins toward aldose reductase (ALR2), AutoDock and Gromacs software were used for docking and molecular dynamics studies on 14 coumarins (CM) and ALR2 protease. The docking results indicate that residues TYR48, HIS110, and TRP111 construct the active pocket of ALR2 and, besides van der Waals and hydrophobic interaction, CM mainly interact with ALR2 by forming hydrogen bonds to cause inhibitory behavior. Except for CM1, all the other coumarins take the lactone part as acceptor to build up the hydrogen bond network with active-pocket residues. Unlike CM3, which has two comparable binding modes with ALR2, most coumarins only have one dominant orientation in their binding sites. The molecular dynamics calculation, based on the docking results, implies that the orientations of CM in the active pocket show different stabilities. Orientation of CM1 and CM3a take an unstable binding mode with ALR2; their conformations and RMSDs relative to ALR2 change a lot with the dynamic process. While the remaining CM are always hydrogen-bonded with residues TYR48 and HIS110 through the carbonyl O atom of the lactone group during the whole process, they retain the original binding mode and gradually reach dynamic equilibrium.

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

分子动力学模拟的主要技术

综述了分子动力学模拟技术的发展，介绍了分子动力学的基本原理，有关的有限差分技术，势函数的发展，初始条件和边界条件的选取，平衡态系综及其调控，感兴趣量的提取，分子动力学的特别用途以及与其他计算方法的结合，最后还指出了分子动力学模拟方法本身进一步研究的方向。

Deformation twinning and its effect on crack extension

Deformation twinning near a crack tip is observed in b.c.c. metal Mo based on molecular dynamics simulation at temperature T = 50 K and loading rate (K) over dot(II) = 0.0706 MPa m(1/2)/ps. The defor mation twinning is closely controlled by both the crystal geometry orientation and the stress distribution. The width of the deformation twin band is affected by the distance between the upper and lower crack surfaces. The twin plane and twin direction are (<1(1)over bar>2) and [(1) over bar 11], respectively. The initial crack extension occurs in the deformation twin region near the crack tip. The simulation shows that the extension direction of the crack is changed as the crack propagates over the twinning boundary.

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.

纳米铜团簇凝结规律的分子动力学研究

Freezing processes of liquid Cu nanoclusters with atoms of 147,309 and 561 are performed by means of molecular dynamics, which show that the structures of the obtained solid nanoclusters at room temperature arc, governed by the cooling rate and the cluste

Work Softening And Annealing Hardening Of Deformed Nanocrystalline Nickel

We reported that work softening takes place during room-temperature rolling of nanocrystalline Ni at an equivalent strain of around 0.30. The work softening corresponds to a strain-induced phase transformation from a face-centered cubic (fcc) to a body-centered cubic (bcc) lattice. The hardness decreases with increasing volume fraction of the bcc phase. When the deformed samples are annealed at 423 K, a hardening of the samples takes place. This hardening by annealing can be attributed to a variety of factors including the recovery transformation from the bcc to the fcc phase, grain boundary relaxation, and retardation of dislocation gliding by microtwins.

Deformation Twin Formed By Self-Thickening, Cross-Slip Mechanism In Nanocrystalline Ni

We report the observation of a deformation twin formed by a recently proposed self-thickening, cross-slip twinning mechanism. This observation verifies one more twinning mechanism, in addition to those reported before, in nanocrystalline face-centered-cubic metals. In this mechanism, once the first Shockley partial is emitted from a grain boundary, and cross slips onto another slip plane, a deformation twin could nucleate and grow in both the primary and cross-slip planes without requiring the nucleation of additional Shockley partials from the grain boundary.

Surface-induced melting of metal nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.

Vacancy clusters in ultrafine grained Al by severe plastic deformation

Bulk nanostructured metals are often formed via severe plastic deformation (SPD). The dislocations generated during SPD evolve into boundaries to decompose the grains. Vacancies are also produced in large numbers during SPD, but have received much less attention. Using transmission electron microscopy, here we demonstrate a high density of unusually large vacancy Frank loops in SPD-processed Al. They are shown to impede moving dislocations and should be a contributor to strength. (C) 2007 American Institute of Physics.

Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel

We report large scale molecular dynamics simulations of dynamic cyclic uniaxial tensile deformation of pure, fully dense nanocrystalline Ni, to reveal the crack initiation, and consequently intergranular fracture is the result of coalescence of nanovoids by breaking atomic bonds at grain boundaries and triple junctions. The results indicate that the brittle fracture behavior accounts for the transition from plastic deformation governed by dislocation to one that is grain-boundary dominant when the grain size reduces to the nanoscale. The grain-boundary mediated plasticity is also manifested by the new grain formation and growth induced by stress-assisted grain-boundary diffusion observed in this work. This work illustrates that grain-boundary decohesion is one of the fundamental deformation mechanisms in nanocrystalline Ni.

Atomistic investigation of the effects of temperature and surface roughness on diffusion bonding between Cu and Al

Molecular dynamics (MD) simulations are carried out to analyze the diffusion bonding at Cu/Al interfaces. The results indicate that the thickness of the interfacial layer is temperature-dependent, with higher temperatures yielding larger thicknesses. At temperatures below 750 K, the interface thickness is found to increase in a stepwise manner as a function of time. At temperatures above 750 K, the thickness increases rapidly and smoothly. When surface roughness is present, the bonding process consists of three stages. In the first stage, surfaces deform under stress, resulting in increased contact areas. The second stage involves significant plastic deformation at the interface as temperature increases, resulting in the disappearance of interstices and full contact of the surface pair. The last stage entails the diffusion of atoms under constant temperature. The bonded specimens show tensile strengths reaching 88% of the ideal Cu/Al contact strength. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

A new N-body potential and its application

Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution.