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

Covalent organic frameworks (COFs) are a class of crystalline porous organic polymers with permanent porosity and highly ordered structures. Unlike other polymers, a significant feature of COFs is that they are structurally predesignable, synthetically controllable, and functionally manageable. In principle, the topological design diagram offers geometric guidance for the structural tiling of extended porous polygons, and the polycondensation reactions provide synthetic ways to construct the predesigned primary and high-order structures. Progress over the past decade in the chemistry of these two aspects undoubtedly established the base of the COF field. By virtue of the availability of organic units and the diversity of topologies and linkages, COFs have emerged as a new field of organic materials that offer a powerful molecular platform for complex structural design and tailor-made functional development. Here we target a comprehensive review of the COF field, provide a historic overview of the chemistry of the COF field, survey the advances in the topology design and synthetic reactions, illustrate the structural features and diversities, scrutinize the development and potential of various functions through elucidating structure-function correlations based on interactions with photons, electrons, holes, spins, ions, and molecules, discuss the key fundamental and challenging issues that need to be addressed, and predict the future directions from chemistry, physics, and materials perspectives.

Covalent Organic Frameworks: Design, Synthesis, and Functions.

Thermoelectric generators: A review of applications

Composites science and technology

Thermoelectric (TE) materials have the capability of converting heat into electricity, which can improve fuel efficiency, as well as providing robust alternative energy supply in multiple applications by collecting wasted heat, and therefore, assisting in finding new energy solutions. In order to construct high performance TE devices, superior TE materials have to be targeted via various strategies. The development of high performance TE devices can broaden the market of TE application and eventually boost the enthusiasm of TE material research. This review focuses on major novel strategies to achieve high-performance TE materials and their applications. Manipulating the carrier concentration and band structures of materials are effective in optimizing the electrical transport properties, while nanostructure engineering and defect engineering can greatly reduce the thermal conductivity approaching the amorphous limit. Currently, TE devices are utilized to generate power in remote missions, solar-thermal systems, implantable or/wearable devices, the automotive industry, and many other fields; they are also serving as temperature sensors and controllers or even gas sensors. The future tendency is to synergistically optimize and integrate all the effective factors to further improve the TE performance, so that highly efficient TE materials and devices can be more beneficial to daily lives.

https://espace.library.uq.edu.au/view/UQ:722903/UQ722903_OA.pdf

High Performance Thermoelectric Materials: Progress and Their Applications

This work reports on the synthesis of the intrinsically conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) doped with several counter-ions, ClO4, PF6 and bis(trifluoromethylsulfonyl)imide (BTFMSI), by electro-polymerization and its thermoelectric properties. We show that, depending on the counter-ion size, the thermoelectric efficiency of PEDOT can be increased up to two orders of magnitude. A further chemical reduction with hydrazine optimizes the power factor (PF). By changing the counter-ions, we were able to increase the electrical conductivity (σ) of PEDOT by a factor of three, while the Seebeck coefficient remains at the same order of magnitude in the three polymers. The best thermoelectric efficiency has been observed in PEDOT:BTFMSI. From the measurement of the Seebeck coefficient and σ, a PF of 147 μW m−1 K−2 has been deduced, while the measured thermal conductivity is κ = 0.19 W m−1 K−1, resulting in a ZT ∼ 0.22 at room temperature, one of the highest values reported in the literature for polymers. The increase in σ with the change of the counter-ion is mainly due to the stretching of the polymer chains. In this work, we provide a chemical route to further improve ZT in polymers and demonstrate a method of synthesis based on the electro-polymerization on gold. After removing the gold layer, a very thin semiconducting polymer film can be isolated.

Enhanced thermoelectric performance of PEDOT with different counter-ions optimized by chemical reduction

In this review, we report the state-of-the-art of polymers in thermoelectricity. Classically, a number of inorganic compounds have been considered as the best thermoelectric materials. Since the prediction of the improvement of the figure of merit by means of electronic confinement in 1993, it has been improved by a factor of 3-4. In the mean time, organic materials, in particular intrinsically conducting polymers, had been considered as competitors of classical thermoelectrics, since their figure of merit has been improved several orders of magnitude in the last few years. We review here the evolution of the figure of merit or the power factor during the last years, and the best candidates to compete with inorganic materials. We also outline the best polymers to substitute classical thermoelectric materials and the advantages they present in comparison with inorganic systems.

Review on Polymers for Thermoelectric Applications.

Stable n-type thermoelectric multilayer thin films with high power factor from carbonaceous nanofillers

Poly(3,4-ethylenedioxythiophene) (PEDOT) and polypyrrole (PPy) films have been prepared by an electrochemical method in a three electrode cell. The films have been obtained at different oxidation levels regarded as bipolaron, polaron and neutral states by varying the voltage, as is usually done in conjugated heterocyclic polymers. The voltage (−0.2 < V < 1.0 V) has been applied versus a Ag/AgCl reference electrode, producing a variation of one order of magnitude in the electrical conductivity and the Seebeck coefficient of the films. In the voltage range explored, the electrical conductivity increases from 80 to 766 S cm−1 in PEDOT and from 15 to 160 S cm−1 in PPy, while the Seebeck coefficient decreases from 37.0 to 9.6 μV K−1 for PEDOT and from 51.0 to 6.7 μV K−1 for PPy. The thermal conductivity remains unchanged with the oxidation state of the film, κ ≈ 0.35 ± 0.02 W m−1 K−1 for PEDOT and 0.17 ± 0.02 W m−1 K−1 for PPy. A maximum thermoelectric efficiency of 1.4 × 10−2 for PEDOT and 6.8 × 10−3 for PPy has been achieved. These changes are related to the doping level of the polymer films and they can be accurately controlled by the applied voltage. In this work, we provide a very simple method to control and optimize the power factor or the figure of merit of conducting polymers.

/pdf/controlling-the-thermoelectric-properties-of-polymers-2ud8pk6dxm.pdf

Controlling the thermoelectric properties of polymers: application to PEDOT and polypyrrole

In an effort to produce effective thermoelectric nanocomposites with multiwalled carbon nanotubes (MWCNT), layer-by-layer assembly was combined with electrochemical polymerization to create synergy that would produce a high power factor. Nanolayers of MWCNT stabilized with poly(diallyldimethylammonium chloride) or sodium deoxycholate were alternately deposited from water. Poly(3,4-ethylene dioxythiophene) [PEDOT] was then synthesized electrochemically by using this MWCNT-based multilayer thin film as the working electrode. Microscopic images show a homogeneous distribution of PEDOT around the MWCNT. The electrical resistance, conductivity (σ) and Seebeck coefficient (S) were measured before and after the PEDOT polymerization. A 30 bilayer MWCNT film (<1 μm thick) infused with PEDOT is shown to achieve a power factor (PF = S2σ) of 155 μW/m K2, which is the highest value ever reported for a completely organic MWCNT-based material and competitive with lead telluride at room temperature. The ability of this M...

Mario Culebras

Papers

Enhanced thermoelectric performance of PEDOT with different counter-ions optimized by chemical reduction

Review on Polymers for Thermoelectric Applications.

Stable n-type thermoelectric multilayer thin films with high power factor from carbonaceous nanofillers

Controlling the thermoelectric properties of polymers: application to PEDOT and polypyrrole

High Thermoelectric Power Factor Organic Thin Films through Combination of Nanotube Multilayer Assembly and Electrochemical Polymerization.