Effects of Cutoff Functions of Tersoff Potentials on Molecular Dynamics Simulations of Thermal Transport

Past molecular dynamics studies of thermal transport have predominantly used Stillinger-Weber potentials. As materials continuously shrink, their properties increasingly depend on defect and surface effects. Unfortunately, Stillinger-Weber potentials are best used for diamond-cubic-like bulk crystals. They cannot represent the energies of many metastable phases, nor can they accurately predict the energetics of defective and surface regions. To study nanostructured materials, where these regions can dominate thermal transport, the accuracy of Tersoff potentials in representing these structures is more desirable. Based upon an analysis of thermal transport in a GaN system, we demonstrate that the cutoff function of the existing Tersoff potentials may lead to problems in determining the thermal conductivity. To remedy this issue, improved cutoff schemes are proposed and evaluated

A relative entropy rate method for path space sensitivity analysis of stationary complex stochastic dynamics

We propose a new sensitivity analysis methodology for complex stochastic dynamics based on the Relative Entropy Rate. The method becomes computationally feasible at the stationary regime of the process and involves the calculation of suitable observables in path space for the Relative Entropy Rate and the corresponding Fisher Information Matrix. The stationary regime is crucial for stochastic dynamics and here allows us to address the sensitivity analysis of complex systems, including examples of processes with complex landscapes that exhibit metastability, non-reversible systems from a statistical mechanics perspective, and high-dimensional, spatially distributed models. All these systems exhibit, typically non-gaussian stationary probability distributions, while in the case of high-dimensionality, histograms are impossible to construct directly. Our proposed methods bypass these challenges relying on the direct Monte Carlo simulation of rigorously derived observables for the Relative Entropy Rate and Fisher Information in path space rather than on the stationary probability distribution itself. We demonstrate the capabilities of the proposed methodology by focusing here on two classes of problems: (a) Langevin particle systems with either reversible (gradient) or non-reversible (non-gradient) forcing, highlighting the ability of the method to carry out sensitivity analysis in non-equilibrium systems; and, (b) spatially extended Kinetic Monte Carlo models, showing that the method can handle high-dimensional problems

An adaptive hierarchical domain decomposition method for parallel contact dynamics simulations of granular materials

A fully parallel version of the contact dynamics (CD) method is presented in this paper. For large enough systems, 100% efficiency has been demonstrated for up to 256 processors using a hierarchical domain decomposition with dynamic load balancing. The iterative scheme to calculate the contact forces is left domain-wise sequential, with data exchange after each iteration step, which ensures its stability. The number of additional iterations required for convergence by the partially parallel updates at the domain boundaries becomes negligible with increasing number of particles, which allows for an effective parallelization. Compared to the sequential implementation, we found no influence of the parallelization on simulation results.Comment: 19 pages, 15 figures, published in Journal of Computational Physics (2011

Solute effects on edge dislocation pinning in complex alpha-Fe alloys

Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field.Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; ArgentinaFil: Martínez, E.. Los Alamos National High Magnetic Field Laboratory; Estados UnidosFil: Monnet, G.. EDF–R&D; FranciaFil: Malerba, L.. SCK•CEN. Structural Materials Expert Group. Nuclear Materials Institute; Bélgic

Exploration of the Concept of Sonder through Dance

Megan Roberts [email protected] (716)713-2021 SUNY Geneseo Dance Professor Jonette Lancos [email protected] Performance Presentation Exploration of the Concept of Sonder through Dance Sonder is the concept that every individual that a person comes into contact with, however briefly, has a life as meaningful and as complex as that person. This piece is an exploration of the egocentrism that pervades modern society. Viewers of this dance work are urged to take a step back from their everyday lives in order to place value in the people around them. The concept for this work, entitled Sonder, stemmed from an exploration of improvisational techniques in postmodern dance. As the dance progresses and the choreography moves from traditional modern technique to exploratory improvisational structures, it is clear that the dancers step outside of themselves to acknowledge and engage with each other. Sonder shows that dance can be a medium for social commentary and can be the start of meaningful conversations among its viewers. Keywords: dance, modern dance, postmodern dance, sonder, egocentris

Confined granular packings: structure, stress, and forces

The structure and stresses of static granular packs in cylindrical containers are studied using large-scale discrete element molecular dynamics simulations in three dimensions. We generate packings by both pouring and sedimentation and examine how the final state depends on the method of construction. The vertical stress becomes depth-independent for deep piles and we compare these stress depth-profiles to the classical Janssen theory. The majority of the tangential forces for particle-wall contacts are found to be close to the Coulomb failure criterion, in agreement with the theory of Janssen, while particle-particle contacts in the bulk are far from the Coulomb criterion. In addition, we show that a linear hydrostatic-like region at the top of the packings unexplained by the Janssen theory arises because most of the particle-wall tangential forces in this region are far from the Coulomb yield criterion. The distributions of particle-particle and particle-wall contact forces $P(f)$ exhibit exponential-like decay at large forces in agreement with previous studies.Comment: 11 pages, 11 figures, submitted to PRE (v2) added new references, fixed typo

Unilateral interactions in granular packings: A model for the anisotropy modulus

Unilateral interparticle interactions have an effect on the elastic response of granular materials due to the opening and closing of contacts during quasi-static shear deformations. A simplified model is presented, for which constitutive relations can be derived. For biaxial deformations the elastic behavior in this model involves three independent elastic moduli: bulk, shear, and anisotropy modulus. The bulk and the shear modulus, when scaled by the contact density, are independent of the deformation. However, the magnitude of the anisotropy modulus is proportional to the ratio between shear and volumetric strain. Sufficiently far from the jamming transition, when corrections due to non-affine motion become weak, the theoretical predictions are qualitatively in agreement with simulation results.Comment: 6 pages, 5 figure

Segue Between Favorable and Unfavorable Solvation

Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of water, it is shown that the mean solvent density varies linearly with changes in solvent-solute adhesion or attractive energy strength. This behavior is understood from the perspective of Weeks' theory of solvation [Ann. Rev. Phys. Chem. 2002, 53, 533] and supports theories based upon that perspective.Comment: 8 pages, 7 figure