共查询到20条相似文献,搜索用时 687 毫秒
1.
利用分子动力学方法计算模拟了沿〈100〉晶向冲击加载下单晶铜中双孔洞的贯通过程.发现孔洞周围发射剪切型位错环是孔洞塌缩和增长的原因.在拉伸阶段,孔洞首先分别独立增长,随后其周围塑性变形区开始交叠和相互作用,最后两个孔洞开始直接贯通.这种贯通模式和实验对延性材料中孔洞贯通过程的显微观察结果一致.对四种不同θ值(θ为两个孔洞中心连线与冲击加载方向之间的夹角)的模型分别进行了计算模拟,发现在相同的冲击加载强度下,θ=0°和θ=30°的孔洞之间没有相互贯通;
关键词:
纳米孔洞
分子动力学
冲击加载
贯通 相似文献
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采用嵌入原子方法的原子间相互作用势,利用分子动力学模拟,详细研究不同角度入射的载能Ni原子在Pt(111)基体表面的沉积过程.结果表明,随着入射角度θ从0°增加到80°,溅射产额、表面吸附原子产额、空位产额的变化情况均可按入射角度近似地分为θ≤20°,20° < θ < 60°和θ≥60°三个区域.当θ≤20°时,载能沉积对基体表面的影响与垂直入射时的情况类似,表面吸附原子的分布较为集中,入射原子容易达到基体表面第二层及以下,对基体内部晶格产生-定的影响;在20° < θ < 60°的范围内,入射原子的注入深度有所下降,对基体内部晶格的影响减小,表面吸附原子的分布较为均匀,有利于薄膜的均匀成核与层状生长;当θ≥60°时,所有入射原子均直接被基体表面反射,表面吸附原子产额、溅射产额、表面空位产额均接近0,载能沉积作用没有体现. 相似文献
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采用简立方格点上的Monte Carlo模拟,研究一端被无限大不可穿透平面壁吸附的高分子链的均方末端距<R2>,以及高分子链的质量中心到平面吸附壁的平均距离<Z>,与链长N、参数u(u=e-ε/kT,ε是链骨架原子间的相互作用能量,k是玻耳兹曼常数,T是热力学温度)的关系。结果表明:<R2>和<Z>都服从标度律,<R2>=αNγ,<Z>=βNη,其中,γ、η、α、β都是u的函数;u从1减小到0.5,则γ从1.01增大到1.19,η从0.51增大到0.60. 相似文献
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研究美国西部电网在三种边攻击方式下级联失效差异性.定义边ij的初始负载为(kikj)θ,ki,kj分别表示节点i和j的度,θ为一可调参数.三种边攻击方式分别为:最小负载边攻击方式(LL)、最大负载边攻击方式(HL)和容量比最小边攻击方式(SPC).通过分析电网的拓扑结构,研究三种攻击方式级联失效差异性.研究表明:HL和LL攻击方式下,受攻击边的范围不随θ而改变,HL的攻击效果随θ的增大而增强,LL的攻击效果随θ的增大而减弱.而SPC法选中的被攻击边随θ变化,当θ取值较小时,SPC攻击边是拓扑结构较特殊的一种最小负载边,随着θ的增大,SPC攻击边趋向于高负载边,因此θ较小时,SPC的攻击效果和LL接近,当θ较大时,SPC的攻击效果和HL接近. 相似文献
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定义了一类相空间中的准几率分布函数系,这个准几率分布函数系直接建立在具有更加广泛意义的量子相空间Schr?dinger方程解的基础之上,其中定义α=αp-i?q和α=(1-α)q+i?p.发现了两个有趣的关系.(1)建立的量子相空间Schr?dinger方程的解实际上是对函数φ(λ)exp[i(1-α)qp]做窗口Fourier变换.(2)这个窗口函数g(λ)起着选择窗口形式的作用,而且不同的窗口对应着不同的分布函数.当g(λ)是一个代表Gauss窗的Gauss函数的时候,准几率分布函数就是一个类似于Husimi的分布函数fHLα(q,p);当g(λ)是一个表示椭圆的复函数时,准几率分布函数就是一个椭圆分布函数fEα(q,p);再在g(λ)为复函数的基础上附加α=0,就可得到标准序分布函数fS(q,p)、反标准序分布函数fAS(q,p)和Wigner分布函数fW(q,p),此时g(λ)表示高度为1/12π?而长度为λ的矩形窗.
关键词:
窗口Fourier变换
相空间
Wigner分布函数 相似文献
8.
Effects of an electromagnetic field on intracellular calcium oscillations in a cell with external noise 下载免费PDF全文
Intracellular calcium ion concentration oscillation in a cell subjected to external noise and irradiated by an electromagnetic field is considered. The effects of the intensity E0, the polar angle θ and the frequency omega of the external electric field on steady-state probability distribution and the mean Ca2+ concentration, respectively, are investigated by a numerical calculation method. The results indicate that (i) variation of ω cannot affect the intracellular calcium oscillation; (ii) the steady-state probability distribution presents a meaningful modification due to the variations of E0 and θ, while variation of θ does not affect the steady-state probability distribution under the condition of a small E0, and E0 cannot affect the steady-state probability distribution either when θ = π/2; (iii) the mean Ca2+ concentration increases as E0 increases when θ < π/2 and, as θ increases, it first increases and then decreases. However, it does not vary with E0 increasing when θ = π/2, but it increases with θ increasing when E0 is small. 相似文献
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对三维多孔介质倾斜方腔内非稳态自然对流换热进行数值研究.腔体右壁面(X=1)保持恒温T0,左壁面(X=0)基于温度T0按正弦规律变化,其他所有壁面保持绝热.采用Brinkman扩展达西模型及SIMPLE算法模拟方腔内的流动.方腔沿y轴转动倾角α1的变化范围为0°~90°,沿x轴转动倾角α2的变化范围为0°~45°,无量纲温度震荡频率f的变化范围为5π~90π.详细研究倾角和温度震荡频率对三维方腔自然对流换热的影响.计算结果表明:当倾角α1=46°,α2=45°及温度震荡频率f=45π时,方腔内的换热最强. 相似文献
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利用静电力显微镜(EFM)研究了二相材料不同区域的介电特性. 制备了高定向石墨/聚乙烯、云母/聚乙烯等层叠状二相材料复合物, 在EFM相位检测模式下观测二相材料过渡界面处, 可以发现二相材料中介电常数较大的材料会引起较大的相位滞后角Δθ该相位滞后角正切值tan(Δθ) 与探针电压VEFM存在二次函数关系, 且函数二次项系数与样品的介电常数存在增函数关系, 进而可在微纳米尺度下区分不同微区域内材料的介电常数差异. 研究表明EFM 可用于对材料介电特性的微纳米尺度测量, 这对分析复合材料二相界面区域特性有积极意义. 相似文献
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The phase behaviour of polyethylene knotted ring chains is investigated by using molecular dynamics simulations. In this paper, we focus on the collapse of the polyethylene knotted ring chain, and also present the results of linear and ring chains for comparison. At high temperatures, a fully extensive knot structure is observed. The mean-square radius of gyration per bond 2 / (Nb2) and the shape factor <δ*> depend on not only the chain length but also the knot type. With temperature decreasing, chain collapse is observed, and the collapse temperature decreases with the chain length increasing. The actual collapse transition can be determined by the specific heat capacity Cv, and the knotted ring chain undergoes gas-liquid-solid-like transition directly. The phase transition of a knotted ring chain is only one-stage collapse, which is different from the polyethylene linear and ring chains. This investigation can provide some insights into the statistical properties of knotted polymer chains. 相似文献
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《Current Applied Physics》2015,15(10):1188-1199
The effect of surface chemical functionalization of a single graphene layer on its thermodynamic work of adhesion (WA) with polyethylene (PE) chains has been investigated using molecular dynamics (MD) simulation. For this purpose, amine (NH2), carboxyl (COOH), hydroxyl (OH), and methyl (CH3) functional groups were distributed randomly throughout the graphene surface using a Monte Carlo (MC) algorithm to achieve graphene functionalized structures with minimized potential energies. The MD simulation results showed that the thermodynamic WA between the PE and the functionalized graphene was larger than that between the PE and the pristine graphene. In fact, the electronegativity of functional groups and Van der Waals forces play influential roles in the thermodynamic WA between the PE and the functionalized graphene. In addition, the amount of thermodynamic WA was increased with increasing the functional group surface density, except for the graphene functionalized with the methyl groups. The segmental density of the PE chains near the single sheet surface was determined based on the density profile calculation. The polymer segments exhibited strong ordering and sharp density variations near the PE/graphene interface. The dynamic of chains was quantitatively characterized by calculating mean square displacement (MSD). Furthermore, the influence of functionality on the glass transition temperature (Tg) of the PE at the PE/graphene interface region was investigated. The results showed that the Tg at the PE/graphene interface was much higher than that of the bulk polymer. In fact, the functionalization of the graphene surface seems to considerably enhance the Tg of the polymer due to lowering the chains mobility. 相似文献
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S. T. T. Ollila K. F. Luo T. Ala-Nissila S. -C. Ying 《The European physical journal. E, Soft matter》2009,28(4):385-393
Using Langevin dynamics simulations, we investigate the translocation dynamics of an externally driven polymer chain through
a nanopore, where a pulling force F is exerted on the first monomer whilst there is an opposing force F
E < F within the pore. Such a double-force arrangement has been proposed recently to allow better dynamical control of the translocation
process in order to sequence biopolymers. We find that in the double-force arrangement translocation becomes slower as compared
to the case under a single monomer pulling force of magnitude F - F
E , but scaling of the translocation time as a function of the chain length ∼ N
2 does not change. The waiting time (m) for monomer m to exit the pore is found to be a monotonically increasing function of the bead number almost until m
N , which indicates relatively well-defined slowing down and control of the chain velocity during translocation. We also study
the waiting time distributions for the beads in the chain, and characterize in detail fluctuations in the bead positions and
their transverse position coordinates during translocation. These data should be useful in estimating position-dependent sequencing
errors in double-force experiments. 相似文献
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Molecular dynamics simulation of the response of bi-disperse polyelectrolyte brushes to external electric fields 下载免费PDF全文
Langevin dynamics simulations have been performed to investigate the response of bi-disperse and strong polyacid chains grafted on an electrode to electric fields generated by opposite surface charges on the polyelectrolyte(PE)-grafted electrode and a second parallel electrode. Simulation results clearly show that, under a negative external electric field, the longer grafted PE chains are more strongly stretched than the shorter ones in terms of the relative change in their respective brush heights. Whereas under a positive external electric field, the grafted shorter chains collapse more significantly than the longer ones. It was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The effects of smeared and discrete charge distributions of grafted PE chains on the response of PE brushes to external electric fields were also examined. 相似文献
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《Journal of Nonlinear Mathematical Physics》2013,20(1):88-104
Abstract We study a model describing some aspects of the dynamics of biopolymers. The models involve either one or two finite chains with a number N of sites that represent the “units” of a biophysical system. The mechanical degrees of freedom of these chains are coupled to the internal degrees of freedom through position dependent excitation transfer functions. We reconsider the case of the one chain model discussed by Mingaleev et al. and present new results concerning the soliton sector of this model. We also give new (preliminary) results in the two chain model in which case we have introduced an interaction potential inspired by the Morse potential. 相似文献
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G. Djuidjé Kenmoé A. Kenfack Jiotsa T. C. Kofané 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,70(3):353-361
Frictional stick-slip dynamics is discussed using a model of one oscillator pulled by a nonlinear spring force. We focus our
attention on the nonlinear spring parameter k0. The dynamics of the model is carefully studied, both numerically and analytically. Our numerical investigation, which involves
bifurcation diagrams, shows a rich spectrum of dynamical behavior including periodic, quasi-periodic and chaotic states. On
the other hand, and for a good selection of parameters , the motion of the particle involves periodic stick-slip, erratic
and intermittent motions, characterized by force fluctuations, and sliding. This study suggests that the transition between
each of motion strongly depends on the nonlinear parameter k0. The system also displays resonance at fractional frequencies of the oscillator. 相似文献
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In several studies of actin-based cellular motility, the barbed ends of actin filaments have been observed to be attached
to moving obstacles. Filament growth in the presence of such filament-obstacle interactions is studied via Brownian dynamics
simulations of a three-dimensional energy-based model. We find that with a binding energy greater than 24k
B
T and a highly directional force field, a single actin filament is able to push a small obstacle for over a second at a speed
of half of the free filament elongation rate. These results are consistent with experimental observations of plastic beads
in cell extracts. Calculations of an external force acting on a single-filament-pushed obstacle show that for typical in vitro free-actin concentrations, a 3pN pulling force maximizes the obstacle speed, while a 4pN pushing force almost stops the obstacle.
Extension of the model to treat beads propelled by many filaments suggests that most of the propulsive force could be generated
by attached filaments. 相似文献
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《Journal of Macromolecular Science: Physics》2013,52(6):1293-1299
Abstract The crystal hardness-crystal perfection correlation of polyethylene (PE) samples crystallized at high pressure from the melt (chain extended) has been studied and compared to melt crystallized samples at atmospheric pressure (chain folded). For this purpose the chain extended PE samples were analyzed by WAXS and the paracrystalline lattice distortion parameter values, g 110, were calculated. Results are discussed in the light of structural and thermodynamical predictions. Analysis of data confirm the close existing correlation, previously found for chain-folded crystals, between the crystal hardness and g 110, including now both the values for chain-folded and chain-extended crystals. 相似文献