Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

1.Introduction to Composite Materials 2. Macrochemical Behavior of a Lamina 3.Micromechanical Behavior of a Lamina 4.Macromechanical Behavior of a Laminate 5.Bending, Buckling, and Vibration of Laminated Plates 6.Other Analysis and Behavior Topics 7.Introduction to Design of Composite Structures Appendix A.Matrices and Tensors Appendix B.Maxima and Minima of Functions of a Single Variable Appendix C.Typical Stress-Strain Curves Appendix D.Governing Equations for Beam Equilibrium and Plate Equilibrium, Buckling, and Vibration Index

/pdf/mechanics-of-composite-materials-4uyw5i9ck8.pdf

Mechanics of composite materials

We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European Graphene Flagship and outlines the main targets and research areas as best understood at the start of this ambitious project. We provide an overview of the key aspects of graphene and related materials (GRMs), ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries. We also define an extensive list of acronyms in an effort to standardize the nomenclature in this emerging field.

/pdf/science-and-technology-roadmap-for-graphene-related-two-4q9m7czlkc.pdf

Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems

This work is an overview of available theories and finite elements that have been developed for multilayered, anisotropic, composite plate and shell structures. Although a comprehensive description of several techniques and approaches is given, most of this paper has been devoted to the so called axiomatic theories and related finite element implementations. Most of the theories and finite elements that have been proposed over the last thirty years are in fact based on these types of approaches. The paper has been divided into three parts. Part I, has been devoted to the description of possible approaches to plate and shell structures: 3D approaches, continuum based methods, axiomatic and asymptotic two-dimensional theories, classical and mixed formulations, equivalent single layer and layer wise variable descriptions are considered (the number of the unknown variables is considered to be independent of the number of the constitutive layers in the equivalent single layer case). Complicating effects that have been introduced by anisotropic behavior and layered constructions, such as high transverse deformability, zig-zag effects and interlaminar continuity, have been discussed and summarized by the acronimC
 -Requirements. Two-dimensional theories have been dealt with in Part II. Contributions based on axiomatic, asymtotic and continuum based approaches have been overviewed. Classical theories and their refinements are first considered. Both case of equivalent single-layer and layer-wise variables descriptions are discussed. The so-called zig-zag theories are then discussed. A complete and detailed overview has been conducted for this type of theory which relies on an approach that is entirely originated and devoted to layered constructions. Formulas and contributions related to the three possible zig-zag approaches, i.e. Lekhnitskii-Ren, Ambartsumian-Whitney-Rath-Das, Reissner-Murakami-Carrera ones have been presented and overviewed, taking into account the findings of a recent historical note provided by the author. Finite Element FE implementations are examined in Part III. The possible developments of finite elements for layered plates and shells are first outlined. FEs based on the theories considered in Part II are discussed along with those approaches which consist of a specific application of finite element techniques, such as hybrid methods and so-called global/local techniques. The extension of finite elements that were originally developed for isotropic one layered structures to multilayerd plates and shells are first discussed. Works based on classical and refined theories as well as on equivalent single layer and layer-wise descriptions have been overviewed. Development of available zig-zag finite elements has been considered for the three cases of zig-zag theories. Finite elements based on other approches are also discussed. Among these, FEs based on asymtotic theories, degenerate continuum approaches, stress resultant methods, asymtotic methods, hierarchy-p,_-s global/local techniques as well as mixed and hybrid formulations have been overviewed.

Theories and Finite Elements for Multilayered, Anisotropic, Composite Plates and Shells

Multiscale modeling and simulation of polymer nanocomposites

Carbon nanotube (CNT) polymer-matrix composites exhibit promising properties as structural materials for which appropriate constitutive models are sought, to predict their macroscale behavior. The reliability of determining the homogenized response of such materials depends upon the ability to accurately capture the interfacial behavior between the nanotubes and the polymer matrix. In this work, molecular dynamics simulations, using the Consistent Valence Force Field (CVFF) to describe the atomistic interactions, are used to study nanoscale load transfer between polyethylene and a graphene sheet, a model system chosen to characterize the force-separation behavior between CNTs and the polymer matrix. Separation studies are conducted for both opening as well as sliding modes and cohesive zone parameters such as peak traction and energy of separation are evaluated for each mode. Studies are also carried out to investigate the effect of tension and compression on sliding mode separation. Size dependence studies are conducted utilizing different sizes of the computational domain and different boundary conditions, to obtain the representative volume element and connect to continuum level properties. These results set the stage for continuum length-scale micromechanical models which may be used in determining the overall material response, incorporating interfacial phenomena.

https://iopscience.iop.org/article/10.1088/0965-0393/17/1/015002/pdf

Modeling of graphene?polymer interfacial mechanical behavior using molecular dynamics

Modeling error and adaptivity in nonlinear continuum mechanics

Shell analysis of an inflatable arch subjected to snow and wind loading

In this report, computable global bounds on errors due to the use of various mathematical models of physical phenomena are derived. The procedure involves identifying a so-called fine model among a class of models of certain events and then using that model as a datum with respect to which coarser models can be compared. The error inherent in a coarse model, compared to the fine datum, can be bounded by residual functionals unambiguously defined by solutions of the coarse model. Whenever there exist hierarchical classes of models in which levels of sophistication of various coarse models can be defined, an adaptive modeling strategy can be implemented to control modeling error. In the present work, the class of models is within those embodied in nonlinear continuum mechanics.

/pdf/modeling-error-and-adaptivity-in-nonlinear-continuum-885kgv6mkp.pdf

Modeling Error and Adaptivity in Nonlinear Continuum Mechanics

To accurately model the structural response of e ber-reinforced polymer-matrix composites, it is necessary to account for viscoelastic behavior of the polymer matrix. Therefore, the geometrically linear dynamic analysis capability of a recently developed triangular e at shell element for elastic composite structures is extended here to include thermoviscoelasticity. The e at shell element is the combination of the discrete Kirchhoff theory plate bending element and a membrane element similar to the Allman triangle, but derived by transforming the linear strain triangle element. Linear viscoelastic composite materials are modeled, resulting in the relaxation moduli being expressed as Prony series. Hygrothermorheologically simple materials are considered for which a change in the hygrothermal environment results in a horizontal shifting of the relaxation moduli curves on a log timescale, in addition to the usual hygrothermal loads. The resulting hereditary integral terms are evaluated using a recursion relationship requiring only the previous two solutions. The Newmark method is used to incorporate the inertia terms. Numerical examples are presented to demonstrate the accuracy of the present formulation when compared with correspondence principle solutions and results available in the literature.

Thermoviscoelastic Analysis of Composite Structures Using a Triangular Flat Shell Element

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