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

The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 \AA which is compatible with experimental findings (50-100 \AA) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

Intrinsic ripples in graphene

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas out-of-plane heat flow is limited by weak van der Waals coupling. Herein, we review the thermal properties of graphene, including its specific heat and thermal conductivity (from diffusive to ballistic limits) and the influence of substrates, defects, and other atomic modifications. We also highlight practical applications in which the thermal properties of graphene play a role. For instance, graphene transistors and interconnects benefit from the high in-plane thermal conductivity, up to a certain channel length. However, weak thermal coupling with substrates implies that interfaces and contacts remain significant dissipation bottlenecks. Heat flow in graphene or graphene composites could also be tunable through a variety of means, including phonon scattering by substrates, edges or interfaces. Ultimately, the unusual thermal properties of graphene stem from its 2D nature, forming a rich playground for new discoveries of heat flow physics and potentially leading to novel thermal management applications.

Thermal properties of graphene: Fundamentals and applications

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas out-of-plane heat flow is limited by weak van der Waals coupling. Herein, we review the thermal properties of graphene, including its specific heat and thermal conductivity (from diffusive to ballistic limits) and the influence of substrates, defects, and other atomic modifications. We also highlight practical applications in which the thermal properties of graphene play a role. For instance, graphene transistors and interconnects benefit from the high in-plane thermal conductivity, up to a certain channel length. However, weak thermal coupling with substrates implies that interfaces and contacts remain significant dissipation bottlenecks. Heat flow in graphene or graphene composites could also be tunable through a variety of means, including phonon scattering by substrates, edges, or interfaces. Ultimately, the unusual thermal properties of graphene stem from its 2D nature, forming a rich playground for new discoveries of heat-flow physics and potentially leading to novel thermal management applications.

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Additive manufacturing is a technology rapidly expanding on a number of industrial sectors. It provides design freedom and environmental/ecological advantages. It transforms essentially design files to fully functional products. However, it is still hampered by low productivity, poor quality and uncertainty of final part mechanical properties. The root cause of undesired effects lies in the control aspects of the process. Optimization is difficult due to limited modelling approaches. Physical phenomena associated with additive manufacturing processes are complex, including melting/solidification and vaporization, heat and mass transfer etc. The goal of the current study is to map available additive manufacturing methods based on their process mechanisms, review modelling approaches based on modelling methods and identify research gaps. Later sections of the study review implications for closed-loop control of the process.

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Additive manufacturing methods and modelling approaches: a critical review

A formulation of the cooperative model for the yield stress of amorphous polymers for a wide range of strain rates and temperatures

Three-dimensional transient finite element analysis of the selective laser sintering process

A unified model for stiffness modulus of amorphous polymers across transition temperatures and strain rates

In this paper, we employed classical molecular dynamics simulations using the Tersoff potential for the evaluation of thermal conductivity and tensile response of single-layer boron-nitride sheets (SBNS). By carrying out uniaxial tension simulations, the elastic moduli of SBNS structures are predicted to be close to those of boron-nitride nanotubes in a range between 0.8 and 0.85 TPa for different chirality directions. Performing non-equilibrium molecular dynamics simulations, the thermal conductivity of SBNS is predicted to be around 80 W/m-K, which is shown to be independent of chirality directions.

Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations

Dust accumulates on photovoltaic modules through the additive processes of particle deposition, rebound, and resuspension. These mechanisms are largely controlled by air flow, and have been studied for decades via controlled wind-tunnel experiments and observational outdoor studies. With the rapid deployment of PV in desert regions, there is also a growing body of research on PV soiling. This report aims to review literature at the intersection of these topics — particle mechanics relevant to desert conditions — to explain PV soiling behavior and identify possible strategies to mitigate it. Original data on environmental parameters and PV soiling in Doha, Qatar, are presented.

Yves Rémond

Papers

A formulation of the cooperative model for the yield stress of amorphous polymers for a wide range of strain rates and temperatures

Three-dimensional transient finite element analysis of the selective laser sintering process

A unified model for stiffness modulus of amorphous polymers across transition temperatures and strain rates

Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations

Review of PV soiling particle mechanics in desert environments