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

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.

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

This chapter introduces the finite element method (FEM) as a tool for solution of classical electromagnetic problems. Although we discuss the main points in the application of the finite element method to electromagnetic design, including formulation and implementation, those who seek deeper understanding of the finite element method should consult some of the works listed in the bibliography section.

Introduction to the Finite Element Method

In this Feature Article, we discuss recent developments of flame retardant polymers. Three approaches are considered: (i) inherently flame retardant polymers, (ii) chemically modified polymers and (iii) flame retardants as additives for polymers. We have tried to show the new directions and concepts emerging in the field of flame retardancy. We have mainly focused our comments on flame retardants, nanofillers and surface treatment because very promising concepts appeared recently in the published literature. Synergistic aspects are also fully discussed.

Fire retardant polymers : recent developments and opportunities

Dielectric polymer composites with high thermal conductivity are very promising for microelectronic packaging and thermal management application in new energy systems such as solar cells and light emitting diodes (LEDs). However, a well-known paradox is that conventional composites with high thermal conductivity usually suffer from the high dielectric constant and high dielectric loss, while on the other hand, composite materials with excellent dielectric properties usually possess low thermal conductivity. In this work, an ideal dielectric thermally conductive epoxy nanocomposite is successfully fabricated using polyhedral oligosilsesquioxane (POSS) functionalized boron nitride nanotubes (BNNTs) as fillers. The nanocomposites with 30 wt% fraction of POSS modified BNNTs exhibit much lower dielectric constant, dielectric loss tangent, and coefficient of thermal expansion in comparison with the pure epoxy resin. As an example, below 100 Hz, the dielectric loss of the nanocomposites with 20 and 30 wt% BNNTs is reduced by one order of magnitude in comparison with the pure epoxy resin. Moreover, the nanocomposites show a dramatic thermal conductivity enhancement of 1360% in comparison with the pristine epoxy resin at a BNNT loading fraction of 30 wt%. The merits of the designed composites are suggested to originate from the excellent intrinsic properties of embedded BNNTs, effective surface modification by POSS molecules, and carefully developed composite preparation methods.

Polyhedral Oligosilsesquioxane‐Modified Boron Nitride Nanotube Based Epoxy Nanocomposites: An Ideal Dielectric Material with High Thermal Conductivity

Flame retardant aircraft epoxy resins containing phosphorus

https://ntrs.nasa.gov/api/citations/20090023547/downloads/20090023547.pdf

Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress

An aromatic polyimide and its mixture with randomly distributed carbon nanotubes (NTs) are simulated by using molecular dynamics, repeated energy minimization and cooling processes. The glass transition temperatures are identified through volume-temperature curves. Stress-strain curves, Young's moduli, densities and Poisson ratios are computed at different temperatures. It is demonstrated that the carbon NT reduces the softening effects of temperature on mechanical properties and increases the ability to resist deformation.

/pdf/molecular-dynamics-simulation-of-thermal-and-mechanical-4vjzs6abk0.pdf

Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites

Tensile properties of two responsive hydrogels

http://research.me.mtu.edu/abstracts/Odegard-%202-D%20Nano-scale%20Finite%20Element%20Analysis%20of%20a%20Polymer%20Field.pdf

Jeffrey A. Hinkley

Papers

Flame retardant aircraft epoxy resins containing phosphorus

Molecular modeling for calculation of mechanical properties of epoxies with moisture ingress

Molecular dynamics simulation of thermal and mechanical properties of polyimide-carbon-nanotube composites

Tensile properties of two responsive hydrogels

2-D nano-scale finite element analysis of a polymer field