Molecular recoiling in polymer thin film dewetting

The molecular recoiling force stemming from nonequilibrium chain conformation was found to play a very important role in the dewetting stability of polymer thin films. Correct measurements and inclusion of this molecular force into thermodynamic consideration are crucial for analyzing dewetting phenomena and nanoscale polymer chain physics. This force was measured using a simple method based on contour relaxation at the incipient dewetting holes. The recoiling stress was found to increase dramatically with molecular weight and decreasing film thickness. The corresponding forces were calculated to be in the range from 9.0 to 28.2 mN/m, too large to be neglected when compared to the dispersive forces (approximately 10 mN/m) commonly operative in thin polymer films.     

Modelling thin-film dewetting on structured substrates and templates: Bifurcation analysis and numerical simulations

We study the dewetting process of a thin liquid film on a chemically patterned solid substrate (template) by means of a thin-film evolution equation incorporating a space-dependent disjoining pressure. Dewetting of a thin film on a homogeneous substrate leads to fluid patterns with a typical length scale, that increases monotonously in time (coarsening). Conditions are identified for the amplitude and periodicity of the heterogeneity that allow to transfer the template pattern onto the liquid structure ("pinning") emerging from the dewetting process. A bifurcation and stability analysis of the possible liquid ridge solutions on a periodically striped substrate reveal parameter ranges where pinning or coarsening ultimately prevail. We obtain an extended parameter range of multistability of the pinning and coarsening morphologies. In this regime, the selected pattern depends sensitively on the initial conditions and potential finite perturbations (noise) in the system as we illustrate with numerical integrations in time. Finally, we discuss the instability to transversal modes leading to a decay of the ridges into rows of drops and show that it may diminish the size of the parameter range where the pinning of the thin film to the template is successful.Received: 29 January 2003, Published online: 15 July 2003PACS: 68.15.+e Liquid thin films - 81.16.Rf Nanoscale pattern formation - 47.20.Ky Nonlinearity (including bifurcation theory)     

Molecular Dynamics simulations of borate glasses

Abstract

The results of Molecular Dynamics simulations of borate glass (B₂O₃) using three-particle interactions are presented. These calculations yield a glass consisting of randomly connected BO₃ triangles. Infrared and Raman spectra have been calculated and compared with experimental spectra. The calculated infrared spectra show two main bands, one at 650 cm^?1 and one at 1250 cm^?1, in agreement with experiment. The Raman spectra reproduce the experimental peak at 805 cm^?1 but the peak width is a factor of ten too large. Apparently, the simulated glasses have less short range order than the laboratory glasses.     

Molecular dynamic simulations of crack propagation

Molecular dynamic simulations of crack propagation are reviewed with emphasis on the investigations of the last 5 yr. The major part of the review is based on the work of the authors and their colleagues and covers the following main topics: the role of the interatomic potential, the local stresses at the crack tip, dymamic simulations with emphasis on the crack propagation velocity, and some environmental effects on fracture.     

Molecular dynamics simulations of compressed hydrogen

Abstract

Molecular dynamics simulations have been performed for highly compressed fluid hydrogen in the density and temperature regime of recent shock-compression experiments. Both density functional and tight-binding electronic structure techniques have been used to describe interatomic forces. Two tight-binding models of hydrogen have been developed with a single s-type orbital on each atom that reproduce properties of the dimer, of various crystalline structures, and of the fluid. The simulations indicate that the rapid rise in the electrical conductivity observed in the gas-gun experiments depends critically on the dissociated atoms (monomers). We find that the internal structure of warm, dense hydrogen has a pronounced time-dependent nature with the continual dissociation of molecules (dimers) and association of atoms (monomers). Finally, Hugoniots derived from the equations-of-state of these models do not exhibit the large compressions predicted by the recent laser experiments.     

Molecular dynamics study of the growth of a metal nanoparticle array by solid dewetting

We investigated the effect of the substrate and the ambient temperature on the growth of a metal nanoparticle array (nanoarray) on a solid-patterned substrate by dewetting a Au liquid film using an atomic simulation technique. The patterned substrate was constructed by introducing different interaction potentials for two atom groups (C₁ and C₂) in the graphene-like substrate. The C₁ group had a stronger interaction between the Au film and the substrate and was composed of regularly distributed circular disks with radius R and distance D between the centers of neighboring disks. Our simulation results demonstrate that R and D have a strikingly different influence on the growth of the nanoparticle arrays. The degree of order of the nanoarray increases first before it reaches a peak and then decreases for increasing R at fixed D. However, the degree of order increases monotonously when D is increased and reaches a saturated value beyond a critical value of D for a fixed R. Interestingly, a labyrinth-like structure appeared during the dewetting process of the metal film. The simulation results also indicated that the temperature was an important factor in controlling the properties of the nanoarray. An appropriate temperature leads to an optimized nanoarray with a uniform grain size and well-ordered particle distribution. These results are important for understanding the dewetting behaviors of metal films on solid substrates and understanding the growth of highly ordered metal nanoarrays using a solid-patterned substrate method.     

Molecular dynamics simulations of one-dimensional Lennard-Jones systems

One-dimensional Lennard-Jones systems are investigated by molecular dynamics simulations. The full Lennard-Jones potential is compared to the repulsive Lennard-Jones potential. It is found that the pair correlation function and the normalized velocity autocorrelation function agree at high densities and high temperature. However, the diffusion coefficient indicates that the attractive potential introduces additional correlations into particle dynamics which are not reflected in the statics. These results are in agreement with three-dimensional studies.     

Molecular dynamics simulations of silicon wafer bonding

Molecular dynamics simulations based on a modified Stillinger-Weber potential are used to investigate the elementary steps of bonding two Si(001) wafers. The energy dissipation and thus the dynamic bonding behaviour are controlled by the transfer rates for the kinetic energy. The applicability of the method is demonstrated by studying the interaction of perfect wafer surfaces (UHV conditions). First calculations covering the influence of surface steps, rotational misorientations and adsorbates are presented.     

Molecular dynamics simulations of electrostatic layer-by-layer self-assembly

Electrostatic assembly of multilayered thin films through sequential adsorption of polyions in layer-by-layer fashion utilizes the strong electrostatic attraction between oppositely charged molecules. We perform molecular dynamics simulations of multilayers of flexible polyelectrolytes around a charged spherical particle. Our simulations establish that the charge reversal after each deposition step is a crucial factor for the steady layer growth. The multilayers appear to be nonequilibrium structures.     

Molecular dynamics simulations of EXAFS in germanium

Classical molecular dynamics simulations have been performed for crystalline germanium with the aim to estimate the thermal effects within the first three coordination shells and their influence on the single-scattering and multiple-scattering contributions to the Ge K-edge extended x-ray absorption fine structure (EXAFS).     

Molecular dynamics simulations of lanthanum oxide surfaces

Classical molecular dynamics was used to investigate the equilibrium state of the surface region of as-grown La₂O₃. It is currently thought that bulk and epitaxial thin film La₂O₃ surfaces exhibit amorphous structures in the as-prepared state that yield bulk crystal states upon postdeposition annealing. The focus of the study is to determine if the as-prepared surface region of La₂O₃ is purely amorphous as indicated from prior experimental results. Using simulation cells sufficiently large to accommodate the formation of defects, phase segregation, compositional migration, and site defects, our results show that crystalline phases are evident from simulated X-ray diffraction patterns. Although the phase of these crystallites is unresolved, we suggest that combinations of distorted hexagonal, cubic, and nonstoichiometric phases are formed in the as-prepared state prior to annealing. These crystallites likely serve as nucleation site for long-range ordered crystal growth upon annealing.     

Molecular dynamics simulations of plastoquinone in solution

Molecular dynamics simulations of plastoquinone, an important cofactor in the photosynthetic reaction in green plants, are carried out in water solution. Models of both neutral and anionic plastoquinone are built and thoroughly verified. Detailed information concerning spatial distribution of the hydrogen bonds with coordination numbers, together with rotational energetics of the tail in solution are given. The isoprenoid tail was replaced by an ethyl group, which was found to move freely between 0° (cis to the adjacent carbonyl oxygen) and 90° (perpendicular to the quinone ring plane). The results obtained should remove several inconsistencies between earlier experimental and theoretical results to yield a detailed dynamic picture of plastoquinones in solution. Neutral quinones form only a few weak hydrogen bonds to the solvent molecules, while the anionic forms show a distinct solvation structure due to several strong solute-solvent hydrogen bonds. Both the direction and strength of these hydrogen bonds agree well with recent EPR/ENDOR data.     

Molecular dynamics simulations of nanoindentation of monocrystalline germanium

Three-dimensional molecular dynamics simulations using the Tersoff potential are conducted to investigate the nanoindentation process of monocrystalline germanium (Ge). It is found that a phase transformation from fourfold-coordinated diamond cubic phase (Ge-I) to sixfold-coordinated β-tin phase (Ge-II) occurs during the nanoindentation process. The simulation results suggest that a pressure-induced phase transformation instead of dislocation-assisted plasticity is the dominant deformation mechanism of monocrystalline Ge thin films during the nanoindentation process.     

低能Pt原子团簇沉积过程的分子动力学模拟

利用分子动力学模拟系统研究了低能Pt38,Pt141和Pt266原子团簇与Pt(001)表面的相互作用过程,详细分析了初始原子平均动能为0.1,1.0和10eV的原子团簇的沉积演化过程及其对基体表面形貌的影响.研究表明,初始原子平均动能是描述低能原子团簇的重要参量.当团簇的平均原子动能较低时,团簇对基体表层原子点阵损伤较小,基本属于沉积团簇;随着入射团簇的原子平均动能的增加,团簇对表层原子点阵结构的破坏能力增强,当团簇的原子平均动能增加到10eV时,团簇已经显现出注入特征.低能原子团簇对基体表面形貌的影响 关键词： 分子动力学模拟 低能原子团簇 载能沉积     

Molecular dynamics simulations of AOT reverse micelles' self-assembly

Formation of reverse micelles in the water–hexane–AOT system has been investigated by molecular dynamics simulations. In order to optimize calculation strategy, the starting spatial disposition of components was assumed to be random. Such an approach was found to provide a lower dependence of final results on initial conditions as compared to the calculations using pre-assembled reverse micelles as a starting geometry. The calculated structural parameters of reverse micelles (such as their shape, size, and distribution of components) were found to agree with the available experimental data.