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

Structural polymers are susceptible to damage in the form of cracks, which form deep within the structure where detection is difficult and repair is almost impossible. Cracking leads to mechanical degradation of fibre-reinforced polymer composites; in microelectronic polymeric components it can also lead to electrical failure. Microcracking induced by thermal and mechanical fatigue is also a long-standing problem in polymer adhesives. Regardless of the application, once cracks have formed within polymeric materials, the integrity of the structure is significantly compromised. Experiments exploring the concept of self-repair have been previously reported, but the only successful crack-healing methods that have been reported so far require some form of manual intervention. Here we report a structural polymeric material with the ability to autonomically heal cracks. The material incorporates a microencapsulated healing agent that is released upon crack intrusion. Polymerization of the healing agent is then triggered by contact with an embedded catalyst, bonding the crack faces. Our fracture experiments yield as much as 75% recovery in toughness, and we expect that our approach will be applicable to other brittle materials systems (including ceramics and glasses).

Autonomic healing of polymer composites

Biocomposites reinforced with natural fibers: 2000–2010

Recently, there has been a rapid growth in research and innovation in the natural fibre composite (NFC) area. Interest is warranted due to the advantages of these materials compared to others, such as synthetic fibre composites, including low environmental impact and low cost and support their potential across a wide range of applications. Much effort has gone into increasing their mechanical performance to extend the capabilities and applications of this group of materials. This review aims to provide an overview of the factors that affect the mechanical performance of NFCs and details achievements made with them.

A review of recent developments in natural fibre composites and their mechanical performance

We have developed a transparent organic polymeric material that can repeatedly mend or "re-mend" itself under mild conditions. The material is a tough solid at room temperature and below with mechanical properties equaling those of commercial epoxy resins. At temperatures above 120 degrees C, approximately 30% (as determined by solid-state nuclear magnetic resonance spectroscopy) of "intermonomer" linkages disconnect but then reconnect upon cooling, This process is fully reversible and can be used to restore a fractured part of the polymer multiple times, and it does not require additional ingredients such as a catalyst, additional monomer, or special surface treatment of the fractured interface.

https://science.sciencemag.org/content/sci/295/5560/1698.full.pdf

A Thermally Re-mendable Cross-Linked Polymeric Material

A theory of crack healing in polymers is presented in terms of the stages of crack healing, namely, (a) surface rearrangement, (b) surface approach, (c) wetting, (d) diffusion, and (e) randomization. The recovery ratio R of mechanical properties with time was determined as a convolution product, R = Rh (t)*φ(t), where Rh (t) is an intrinsic healing function, and φ(t) is a wetting distribution function for the crack interface or plane in the material. The reptation model of a chain in a tube was used to describe self‐diffusion of interpenetrating random coil chains which formed a basis for Rh (t). Applications of the theory are described, including crack healing in amorphous polymers and melt processing of polymer resins by injection or compression molding. Relations are developed for fracture stress σ, strain e, and energy E as a function of time t, temperature T, pressure P, and molecular weight M. Results include (i) during healing or processing at t<t∞, σ,e∼t1/4, E∼t1/2; (ii) at constant t<t∞, σ,e∼M−1/...

A theory crack healing in polymers

The ability of materials to self-heal from mechanical and thermally induced damage is explored in this paper and has significance in the field of fracture and fatigue. The history and evolution of several self-repair systems is examined including nano-beam healing elements, passive self-healing, autonomic self-healing and ballistic self-repair. Self-healing mechanisms utilized in the design of these unusual materials draw much information from the related field of polymer–polymer interfaces and crack healing. The relationship of material damage to material healing is examined in a manner to provide an understanding of the kinetics and damage reversal processes necessary to impart self-healing characteristics. In self-healing systems, there are transitions from hard-to-soft matter in ballistic impact and solvent bonding and conversely, soft-to-hard matter transitions in high rate yielding materials and shear-thickening fluids. These transitions are examined in terms of a new theory of the glass transition and yielding, viz., the twinkling fractal theory of the hard-to-soft matter transition. Success in the design of self-healing materials has important consequences for material safety, product performance and enhanced fatigue lifetime.

Self-healing materials: a review

Triglyceride oils derived from plants have been used to synthesize several different monomers for use in structural applications. These monomers have been found to form polymers with a wide range of physical properties. They exhibit tensile moduli in the 1–2 GPa range and glass transition temperatures in the range 70–120 °C, depending on the particular monomer and the resin composition. Composite materials were manufactured utilizing these resins and produced a variety of durable and strong materials. At low glass fiber content (35 wt %), composites produced from acrylated epoxidized soybean oil by resin transfer molding displayed a tensile modulus of 5.2 GPa, a flexural modulus of 9 GPa, a tensile strength of 129 MPa, and flexural strength of 206 MPa. At higher fiber contents (50 wt %) composites produced from acrylated epoxidized soybean oil displayed tensile and compression moduli of 24.8 GPa each, and tensile and compressive strengths of 463.2 and 302.6 MPa, respectively. In addition to glass fibers, natural fibers such as flax and hemp were used. Hemp composites of 20% fiber content displayed a tensile strength of 35 MPa and a tensile modulus of 4.4 GPa. The flexural modulus was ∼2.6 GPa and the flexural strength was in the range 35.7–51.3 MPa, depending on the test conditions. The flax composite materials had tensile and flexural strengths in the ranges 20–30 and 45–65 MPa, respectively. The properties exhibited by both the natural- and synthetic fiber-reinforced composites can be combined through the production of “hybrid” composites. These materials combine the low cost of natural fibers with the high performance of synthetic fibers. Their properties lie between those displayed by the all-glass and all-natural composites. Characterization of the polymer properties also presents opportunities for improvement through genetic engineering technology. © 2001 John Wiley & Sons, Inc. J Appl Polym Sci 82: 703–723, 2001

Richard P. Wool

Papers

A theory crack healing in polymers

Self-healing materials: a review

Development and application of triglyceride‐based polymers and composites

A theory of healing at a polymer-polymer interface

Natural fiber composites with plant oil-based resin