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

Additive manufacturing of metallic components – Process, structure and properties

In many animals, the bonding of tendon and cartilage to bone is extremely tough (for example, interfacial toughness ∼800 J m(-2); refs ,), yet such tough interfaces have not been achieved between synthetic hydrogels and non-porous surfaces of engineered solids. Here, we report a strategy to design tough transparent and conductive bonding of synthetic hydrogels containing 90% water to non-porous surfaces of diverse solids, including glass, silicon, ceramics, titanium and aluminium. The design strategy is to anchor the long-chain polymer networks of tough hydrogels covalently to non-porous solid surfaces, which can be achieved by the silanation of such surfaces. Compared with physical interactions, the chemical anchorage results in a higher intrinsic work of adhesion and in significant energy dissipation of bulk hydrogel during detachment, which lead to interfacial toughness values over 1,000 J m(-2). We also demonstrate applications of robust hydrogel-solid hybrids, including hydrogel superglues, mechanically protective hydrogel coatings, hydrogel joints for robotic structures and robust hydrogel-metal conductors.

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Tough bonding of hydrogels to diverse non-porous surfaces

Additive manufacturing of fatigue resistant materials: Challenges and opportunities

Stretchable hydrogel electronics and devices are designed by integrating stretchable conductors, functional chips, drug-delivery channels, and reservoirs into stretchable, robust, and biocompatible hydrogel matrices. Novel applications include a smart wound dressing capable of sensing the temperatures of various locations on the skin, delivering different drugs to these locations, and subsequently maintaining sustained release of drugs.

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Stretchable Hydrogel Electronics and Devices.

Combining compliant electrode arrays in open-mesh constructs with hydrogels yields a class of soft actuator, capable of complex, programmable changes in shape. The results include materials strategies, integration approaches, and mechanical/thermal analysis of heater meshes embedded in thermoresponsive poly(N-isopropylacrylamide) (pNIPAM) hydrogels with forms ranging from 2D sheets to 3D hemispherical shells.

Electronically programmable, reversible shape change in two- and three-dimensional hydrogel structures.

Harvesting environment energy from water-evaporation over free-standing graphene oxide sponges

The fatigue and fracture behavior of nickel-based superalloy Inconel 718 was investigated up to the very high cycle regime under rotary bending tests at room temperature. It was found that this superalloy can still fracture after exceeding 107 cycles. Fractographic analysis revealed that there was a transition from fatigue crack initiation at multi-sites to single initiation with decreasing stress levels. The fracture surface can be divided into four areas according to the appearance, associated with fracture mechanics analysis of the corresponding stress intensity factors. The fracture mechanism dominant in each area was disclosed by scanning electron microscope examination and analyzed in comparison with those obtained from the crack growth tests. Subsequently, life prediction modeling was proposed by estimating the crack initiation and propagation stage respectively. It was found that Chan (2003)’s model for initiation life and the Paris law for growth life can provide comparable predictions against the experimental life.

Fatigue and fracture behavior of nickel-based superalloy Inconel 718 up to the very high cycle regime *

In order to clarify the differences of very high cycle fatigue (VHCF) behavior of nickel based superalloy IN718 with different loading frequencies, stress-controlled fatigue tests were carried out by using ultrasonic testing method (20 KHz) and rotary bending testing method (52.5 Hz), both at room temperatures, to establish stress versus cycles to failure (S-N) relationships. Results disclosed that cycles to failure at a given stress level increased with an increase of the applied frequency, i.e., the higher frequency produced an upper shift of the S-N curves. Fractographic analysis suggested that crack initiation and propagation behaviors had large differences: cracks in low-frequency tests preferentially initiated from multiple sources on the specimen surface, while in high-frequency tests, cracks mostly originated from a unique source of subsurface inclusions. Subsequently, frequency-involved modeling was proposed, based on the damage accumulation theory, which could well illustrate qualitatively those comparisons due to different loading frequencies.

Comparison of the very high cycle fatigue behaviors of INCONEL 718 with different loading frequencies

The transient behaviors of the swelling and deswelling of gels involve concurrent mechanical deformation and solvent diffusion and exhibit a fascinating phenomenon. In this paper, a simple numerical tool is developed by using an analogy between diffusion and heat transfer when large deformation presents for gels. Using this analogy, a finite element method is developed in the framework of a commercial finite element package ABAQUS via two material-specific user subroutines to describe the mechanical and mass diffusion behaviors of gels. The present method is not limited to any specific materials; therefore, this method can be extended to other materials that featured with coupled deformation and diffusion. This method is expected to be able to serve as a useful numerical tool to study related materials and problems due to its simplicity. [DOI: 10.1115/1.4007789]

Zheng Duan

Papers

Electronically programmable, reversible shape change in two- and three-dimensional hydrogel structures.

Harvesting environment energy from water-evaporation over free-standing graphene oxide sponges

Fatigue and fracture behavior of nickel-based superalloy Inconel 718 up to the very high cycle regime *

Comparison of the very high cycle fatigue behaviors of INCONEL 718 with different loading frequencies

Simulation of the Transient Behavior of Gels Based on an Analogy Between Diffusion and Heat Transfer