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 extremely high thermal conductivities of carbon nanotubes have motivated a wealth of research. Progress includes innovative conduction metrology based on microfabricated platforms and scanning thermal probes as well as simulations exploring phonon dispersion and scattering using both transport theory and molecular dynamics. This article highlights these advancements as part of a detailed review of heat conduction research on both individual carbon nanotubes and nanostructured films consisting of arrays of nanotubes or disordered nanotube mats. Nanotube length, diameter, and chirality strongly influence the thermal conductivities of individual nanotubes and the transition from primarily diffusive to ballistic heat transport with decreasing temperature. A key experimental challenge, for both individual nanotubes and aligned films, is the separation of intrinsic and contact resistances. Molecular dynamics simulations have studied the impacts of specific types of imperfections on the nanotube conductance and its variation with length and chirality. While the properties of aligned films fall short of predictions based on individual nanotube data, improvements in surface engagement and postfabrication nanotube quality are promising for a variety of applications including mechanically compliant thermal contacts.

http://nanoheat.stanford.edu/sites/default/files/publications/RevModPhys%20Marconnet%20et%20al..pdf

Thermal conduction phenomena in carbon nanotubes and related nanostructured materials

Advances in the synthesis and scalable manufacturing of single-walled carbon nanotubes (SWCNTs) remain critical to realizing many important commercial applications. Here we review recent breakthroughs in the synthesis of SWCNTs and highlight key ongoing research areas and challenges. A few key applications that capitalize on the properties of SWCNTs are also reviewed with respect to the recent synthesis breakthroughs and ways in which synthesis science can enable advances in these applications. While the primary focus of this review is on the science framework of SWCNT growth, we draw connections to mechanisms underlying the synthesis of other 1D and 2D materials such as boron nitride nanotubes and graphene.

/pdf/carbon-nanotubes-and-related-nanomaterials-critical-advances-40bnmxc4kd.pdf

Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications

Polymers are usually considered thermal insulators, because the amorphous arrangement of the molecular chains reduces the mean free path of heat-conducting phonons. The most common method to increase thermal conductivity is to draw polymeric fibres, which increases chain alignment and crystallinity, but creates a material that currently has limited thermal applications. Here we show that pure polythiophene nanofibres can have a thermal conductivity up to ∼ 4.4 W m(-1) K(-1) (more than 20 times higher than the bulk polymer value) while remaining amorphous. This enhancement results from significant molecular chain orientation along the fibre axis that is obtained during electropolymerization using nanoscale templates. Thermal conductivity data suggest that, unlike in drawn crystalline fibres, in our fibres the dominant phonon-scattering process at room temperature is still related to structural disorder. Using vertically aligned arrays of nanofibres, we demonstrate effective heat transfer at critical contacts in electronic devices operating under high-power conditions at 200 °C over numerous cycles.

High thermal conductivity of chain-oriented amorphous polythiophene

Sub-micrometer-sized colloidal graphite (CG) was tested as a conducting electrode to replace transparent conducting oxide (TCO) electrodes and as a catalytic material to replace platinum (Pt) for I...

Sub-micrometer-sized Graphite As a Conducting and Catalytic Counter Electrode for Dye-sensitized Solar Cells

Reactive hot pressing was used to prepare Zr1−xTixB2–ZrC composites with advantageous microstructure and mechanical properties from ZrB2–TiC powders. The reaction mechanisms and the effects of different levels of TiC on the physical and mechanical properties of the resulting composite were explored in detail and compared to conventionally hot-pressed ZrB2 and ZrB2–ZrC. Incorporation of 10 to 30 vol% TiC enabled full densification and restrained grain growth, reducing the final average grain size from 5.6 μm in pure ZrB2 to a minimum of 1.4 μm in samples with 30 vol% TiC. The flexural strengths and hardnesses of the composites sintered with TiC were consequently greater than the conventionally processed ZrB2–ZrC materials, increasing from 440 MPa and 17.4 GPa to a maximum of 670 MPa and 24.2 GPa at 10 vol% TiC. However, despite a decrease in the total average grain size, the flexural strength at higher TiC levels was limited by an increase in ZrC grain growth, which was observed to determine the flexural strength of the reaction sintered composites similar to the case of ZrB2–SiC.

Reactive Hot Pressing and Properties of Zr1−xTixB2–ZrC Composites

A microstructure-sensitive thermomechanical simulation framework is developed to predict the mechanical and heat transfer properties of vertically aligned CNT (VACNT) arrays used as thermal interface materials (TIMs). The model addresses the gap between atomistic thermal transport simulations of individual CNTs (carbon nanotubes) and experimental measurements of thermal resistance of CNT arrays at mesoscopic length scales. Energy minimization is performed using a bead–spring coarse-grain model to obtain the microstructure of the CNT array as a function of the applied load. The microstructures obtained from the coarse-grain simulations are used as inputs to a finite volume solver that solves one-dimensional and three-dimensional Fourier heat conduction in the CNTs and filler matrix, respectively. Predictions from the finite volume solver are fitted to experimental data on the total thermal resistance of CNT arrays to obtain an individual CNT thermal conductivity of 12 W m−1 K−1 and CNT–substrate contact conductance of 7 × 107 W m−2 K−1. The results also indicate that the thermal resistance of the CNT array shows a weak dependence on the CNT–CNT contact resistance. Embedding the CNT array in wax is found to reduce the total thermal resistance of the array by almost 50%, and the pressure dependence of thermal resistance nearly vanishes when a matrix material is introduced. Detailed microstructural information such as the topology of CNT–substrate contacts and the pressure dependence of CNT–opposing substrate contact area are also reported.

Combined Microstructure and Heat Transfer Modeling of Carbon Nanotube Thermal Interface Materials

Bonding two solids at their interface is the most effective way to achieve a mechanically robust and thermally conducting interface. However, for high-temperature applications, bonded interfaces between dissimilar materials experience high thermomechanical stress that degrades their performance in terms of cyclic stability (under thermal load) and lifetime. The present study shows that integrating a carbon nanotube (CNT) array as a stress-relief element to a traditional braze joint mitigates the adverse effects of thermomechanical stress while preserving mechanical robustness and excellent heat transfer characteristic at the interface. A substantial reduction in total thermal interface resistance is achieved (from 41 mm2 K W−1 for bare CNT array to less than 3 mm2 K W−1 for a CNT array integrated with braze alloy). A brazed metal/insulator interface (between Cu and quartz) with a CNT array between them exhibits low thermal interface resistance even after extreme thermal cycling whereas the same interface delaminates readily when brazed without a CNT array. The reported technique provides a promising route for substantially improving the problematic high-temperature interface, a major hindrance in achieving stable and efficient operation for systems such as thermoelectric generators that operate at elevated temperatures (above 400 °C).

Brazed Carbon Nanotube Arrays: Decoupling Thermal Conductance and Mechanical Rigidity

Carbon nanotube (CNT) arrays are attractive thermal interface materials with high compliance and conductance that can remain effective over a wide temperature range. Disclosed herein are CNT interface structures in which free CNT ends are bonded using palladium hexadecanethiolate Pd(SC 16 H 35 ) 2 to an opposing substrate (one-sided interface) or opposing CNT array (two-sided interface) to enhance contact conductance while maintaining a compliant joint. The palladium weld is mechanically stable at high temperatures. A transient photoacoustic (PA) method is used to measure the thermal resistance of the palladium bonded CNT interfaces. The interfaces were bonded at moderate pressures and then tested at 34 kPa using the PA technique. At an interface temperature of approximately 250° C., one-sided and two-sided palladium bonded interfaces achieved thermal resistances near 10 mm 2 K/W and 5 mm 2 K/W, respectively.

Stephen L. Hodson

Papers

Reactive Hot Pressing and Properties of Zr1−xTixB2–ZrC Composites

Combined Microstructure and Heat Transfer Modeling of Carbon Nanotube Thermal Interface Materials

Brazed Carbon Nanotube Arrays: Decoupling Thermal Conductance and Mechanical Rigidity

Palladium thiolate bonding of carbon nanotubes

Mechanical Behavior of Carbon Nanotube Forests Grown With Plasma Enhanced Chemical Vapor Deposition: Pristine and Conformally Coated