TL;DR: The system sizes and time scales accessible by classical molecular dynamics techniques on current-generation parallel supercomputers are briefly discussed in this article, where the implications for simulation of glasses and glass-forming materials now and in the near future are highlighted.

TL;DR: In this article, a computer modeling simulation technique combined with the molecular statics relaxation method was developed to obtain structural properties of nanocrystals, and the effects of various factors influencing the simulation results have been studied and discussed.

TL;DR: In this paper, a procedure for computing the mean curvature along condensed phase interfaces in two or three dimensions, without knowledge of the spatial derivatives of the interface, is described, and an analogous procedure is described in two dimensions.

TL;DR: In this paper, a model composed of the nonlinear Cahn-Hilliard and Flory-Huggins theories is used to numerically simulate the phase separation and pattern formation phenomena of a representative oligomer solution when it is quenched into the unstable region of its binary phase diagram.

TL;DR: In this article, a numerical method for simulating the frequency-dependent impedance response of multi-phase composite materials has been developed, which takes as input a digital image of a microstructure, in two or three dimensions, of any specified composite material, and the frequencydependent electrical properties of the individual phases of the composite.

TL;DR: In this paper, a dynamical measure of order involving the average shape of particle trajectories in supercooled liquids and glasses is proposed to provide a measure of closeness to the glass transition.

TL;DR: In this article, a composite model for effective moisture capacity is developed based on extreme energy principles, which have been used to evaluate effective heat capacities of two phase composite materials, and two free energies are derived in terms of material parameters related to moisture transfer, and based on the relevant thermodynamic principals.

TL;DR: In this article, two new procedures for finite element model generation are described: a rezoning algorithm for net-adaptation, and the use of multiphase elements for deformation analysis of composite materials.

TL;DR: In this paper, the authors developed a two phase composite model for concrete with cement paste as the matrix and aggregate as the inclusion to determine the effective moisture capacity of concrete, including moisture capacities, bulk moduli and shrinkage coefficients.

TL;DR: In this paper, a set of empirical observations for the dynamics of material behaviors near to, but below, the glass transition for polymer glass formers are presented and a "minimal" set of requirements that might be expected of computer simulations in the non-equilibrium glass near to T g.

TL;DR: In this paper, the results of the deformation analysis of these different models show good agreement with experimental data, and they conclude that multiphase elements will be a useful tool in the analysis of real microstructures, even for three dimensional FE calculations.

TL;DR: In this paper, numerical simulations of a tapping-mode scanning force microscope operating in a liquid are presented, yielding the time-dependent displacement of the tip, and the bursts of force pulses exerted by the vibrating tip on the sample that result in its indentation.

TL;DR: In this article, the authors investigate possible mechanisms for the formation of bumps, of atomic dimensions, in the surface layer of graphite under low-energy, single ion bombardment and perform a molecular dynamics simulation and analyse the results in view of recent experimental data obtained with the Scanning Tunnelling Microscope.

TL;DR: In this paper, the authors explored the concepts of connectivity, localization, and frustration in relation to glass formation in amorphous materials and proposed a percolation-type transition at temperatures above the glass transition temperature may be a general feature of glass-forming systems.

TL;DR: In this paper, a microscopic analog of the wetting contact angle is used to measure the surface wetting characteristics and the calculated contact angles are again in reasonable accord with experimental values.

TL;DR: In this article, a numerical analysis model for weld-solidification cracking is developed for bead-on-plate welds of 2024 aluminium alloy, where the metal in the solid-liquid coexisting zone during weld solidification is modeled as a visco-elastoplastic substance.

TL;DR: In this paper, a Monte Carlo simulation method was used to study the phase separation process in a liquid crystal polymer system, and in particular to examine the mechanism of phase separation as a function of quench temperature and concentration of liquid crystal (c).

TL;DR: In this article, the band structure of Ga 1 − x Al x As and GaAs 1 − X P x cation and anion alloys were calculated within the virtual crystal approximation using an adjusted empirical pseudopotential scheme, which incorporates compositional disorder as an effective potential.

TL;DR: In this paper, the pseudopotential formalism of Ge has been used to describe the electronic energy structure over a wide energy range of more than 20 eV from the bottom of the valence band.

TL;DR: In this article, a lattice model based on the minimization of interfacial energy of the system is examined for the sintering of particle arrays, where the total interaction energy of a site with its neighbors is calculated within a circular neighborhood of a prespecified radius centered around the site, and the method is tested using a few sample geometries, namely, an infinite row of monosized particles, an infinitely large array of differently sized particles and a periodic array of mono-sized particles.

TL;DR: In this article, a finite element procedure is used to model the warpage and shrinkage of green powder compacts due to density and density variations during the sintering stage, and the numerical procedure has been tested against control experiments of Sintering of an advanced ceramics material and found to have good agreement with actual distortions.

TL;DR: In this paper, a micro mechanical finite element model which uses isoparametricformulation has been presented to evaluate the nonlinear force-displacement response of α-SiC ceramic whisker embedded in Al2O3 ceramic matrix and comparing it with the simplified analytical solutions.

TL;DR: In this article, the current status of molecular dynamics and ion dynamics computer simulation studies with respect to advances in understanding of glass formation from viscous liquids, and suggest a classification of current glass and viscous liquid problems in terms of their accessibility to study by computer simulation methods.

TL;DR: In this article, an exactly solvable toy model is introduced to illustrate the entropie frustrations and their thermodynamic consequences in self-ordering systems, and the model can be used to simulate any selfordering system.

TL;DR: In this paper, Chen et al. modeled phenylene and terphenylene-bridged polysilsesquioxane networks using computer-aided structure elucidation and molecular-dynamics simulations.

TL;DR: In this paper, the authors investigated the effect of the disorder of the dislocation lines involved on the 3D elastic stress fields of finite dislocation walls with spatial disorder, and showed that the shear stress is only weakly dependent on the degree of order.

TL;DR: The use of coarse-grained lattice models for the modelling of the glassy freezing in of polymer melts is discussed in this article, where the bondfluctuation model is shown to be a reasonable compromise between simulation efficiency and realistic chemical detail.

TL;DR: In this article, a self-consistent finite element method (SCFEM) was used for the prediction of overall mechanical properties of multi-phase composite materials with an interphase.