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

This paper reviews the state-of-the art in vibration energy harvesting for wireless, self-powered microsystems. Vibration-powered generators are typically, although not exclusively, inertial spring and mass systems. The characteristic equations for inertial-based generators are presented, along with the specific damping equations that relate to the three main transduction mechanisms employed to extract energy from the system. These transduction mechanisms are: piezoelectric, electromagnetic and electrostatic. Piezoelectric generators employ active materials that generate a charge when mechanically stressed. A comprehensive review of existing piezoelectric generators is presented, including impact coupled, resonant and human-based devices. Electromagnetic generators employ electromagnetic induction arising from the relative motion between a magnetic flux gradient and a conductor. Electromagnetic generators presented in the literature are reviewed including large scale discrete devices and wafer-scale integrated versions. Electrostatic generators utilize the relative movement between electrically isolated charged capacitor plates to generate energy. The work done against the electrostatic force between the plates provides the harvested energy. Electrostatic-based generators are reviewed under the classifications of in-plane overlap varying, in-plane gap closing and out-of-plane gap closing; the Coulomb force parametric generator and electret-based generators are also covered. The coupling factor of each transduction mechanism is discussed and all the devices presented in the literature are summarized in tables classified by transduction type; conclusions are drawn as to the suitability of the various techniques.

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Energy harvesting vibration sources for microsystems applications

The field of power harvesting has experienced significant growth over the past few years due to the ever-increasing desire to produce portable and wireless electronics with extended lifespans. Current portable and wireless devices must be designed to include electrochemical batteries as the power source. The use of batteries can be troublesome due to their limited lifespan, thus necessitating their periodic replacement. In the case of wireless sensors that are to be placed in remote locations, the sensor must be easily accessible or of a disposable nature to allow the device to function over extended periods of time. Energy scavenging devices are designed to capture the ambient energy surrounding the electronics and convert it into usable electrical energy. The concept of power harvesting works towards developing self-powered devices that do not require replaceable power supplies. A number of sources of harvestable ambient energy exist, including waste heat, vibration, electromagnetic waves, wind, flowing water, and solar energy. While each of these sources of energy can be effectively used to power remote sensors, the structural and biological communities have placed an emphasis on scavenging vibrational energy with piezoelectric materials. This article will review recent literature in the field of power harvesting and present the current state of power harvesting in its drive to create completely self-powered devices.

/pdf/a-review-of-power-harvesting-using-piezoelectric-materials-k69swwfj1u.pdf

A review of power harvesting using piezoelectric materials (2003–2006)

Electronics that are capable of intimate, non-invasive integration with the soft, curvilinear surfaces of biological tissues offer important opportunities for diagnosing and treating disease and for improving brain/machine interfaces. This article describes a material strategy for a type of bio-interfaced system that relies on ultrathin electronics supported by bioresorbable substrates of silk fibroin. Mounting such devices on tissue and then allowing the silk to dissolve and resorb initiates a spontaneous, conformal wrapping process driven by capillary forces at the biotic/abiotic interface. Specialized mesh designs and ultrathin forms for the electronics ensure minimal stresses on the tissue and highly conformal coverage, even for complex curvilinear surfaces, as confirmed by experimental and theoretical studies. In vivo, neural mapping experiments on feline animal models illustrate one mode of use for this class of technology. These concepts provide new capabilities for implantable and surgical devices. Electronics that are capable of intimate integration with the surfaces of biological tissues create opportunities for improving animal/machine interfaces. A bio-interfaced system of ultrathin electronics supported by bioresorbable silk-fibroin substrates is now presented. Mounting such devices on tissue and then allowing the silk to dissolve initiates a conformal wrapping process that is driven by capillary forces.

/pdf/dissolvable-films-of-silk-fibroin-for-ultrathin-conformal-20kdqjl3lp.pdf

Dissolvable films of silk fibroin for ultrathin conformal bio-integrated electronics

Power consumption is forecast by the International Technology Roadmap of Semiconductors (ITRS) to pose long-term technical challenges for the semiconductor industry. The purpose of this paper is threefold: (1) to provide an overview of strategies for powering MEMS via non-regenerative and regenerative power supplies; (2) to review the fundamentals of piezoelectric energy harvesting, along with recent advancements, and (3) to discuss future trends and applications for piezoelectric energy harvesting technology. The paper concludes with a discussion of research needs that are critical for the enhancement of piezoelectric energy harvesting devices.

/pdf/powering-mems-portable-devices-a-review-of-non-regenerative-30r5zxggdp.pdf

Powering MEMS portable devices—a review of non-regenerative and regenerative power supply systems with special emphasis on piezoelectric energy harvesting systems

Recent developments in miniaturized sensors, digital processors and wireless communication systems have many desirable applications. The realization of these applications however, is limited by the lack of a similarly sized power source. Micro-scale concepts to generate electrical power include devices which use the stored energy in fuels to those which harvest energy from the environment. Many proposed power generation systems employ a piezoelectric component to convert the mechanical energy to electrical energy. Of primary importance is the efficiency of power conversion. In this paper, an exact formula is developed that predicts the power conversion efficiency for a device that contains a piezoelectric component. This formula transparently and quantitatively reveals a trade-off effect on efficiency caused by the quality factor and electromechanical coupling factor of the device. In particular, decreasing the structural stiffness leads to the largest gains in efficiency, followed by decreasing the mechanical damping and increasing the effective mass.

https://iopscience.iop.org/article/10.1088/0960-1317/14/5/009/pdf

Efficiency of energy conversion for devices containing a piezoelectric component

The development and testing of a micro heat engine is presented. For the first time the production of electrical power by a dynamic micro heat engine is demonstrated. The prototype micro heat engine is an external combustion engine that converts thermal power to mechanical power through the use of a novel thermodynamic cycle. Mechanical power is converted into electrical power through the use of a thin-film piezoelectric membrane generator. This design is well suited to photolithography-based batch fabrication methods, and is unlike any conventionally manufactured macro-scale engine.

Design, fabrication and testing of the P3 micro heat engine

In this two-part paper, the optimization of the electromechanical coupling coefficient for thin-film piezoelectric devices is investigated both analytically and experimentally. The electromechanical coupling coefficient is crucial to the performance of piezoelectric energy conversion devices. A membrane-type geometry is chosen for the study. In part I a one-dimensional model is developed for a membrane composed of two layers, a passive elastic material and a piezoelectric material. The lumped-parameter model is then used to explore the effect of design and process parameters, such as residual stress, substrate thickness, piezoelectric thickness and electrode coverage, on the electromechanical coupling coefficient. The model shows that the residual stress has the most substantial effect on the electromechanical coupling coefficient. For a given substrate material and thickness an optimum piezoelectric thickness can be found to achieve the maximum coupling coefficient. The substrate stiffness affects the magnitude of the maximum coupling coefficient that can be obtained. Electrode coverage was found to be important to electromechanical coupling. The model predicts an optimum electrode coverage of 42% of the membrane area. The model developed in part I formed the basis for the parameters studied experimentally in part II.

https://iopscience.iop.org/article/10.1088/0960-1317/15/10/002/pdf

Optimization of electromechanical coupling for a thin-film PZT membrane: II. Experiment

Various micro-transducers incorporating piezoelectric materials for converting energy in one form to useful energy in another form are disclosed. In one embodiment, a piezoelectric micro-transducer can be operated either as a micro-heat engine, converting thermal energy into electrical energy, or as a micro-heat pump, consuming electrical energy to transfer thermal energy from a low-temperature heat source to a high-temperature heat sink. In another embodiment, a piezoelectric micro-transducer is used to convert the kinetic energy of an oscillating or vibrating body on which the micro-transducer is placed into useful electrical energy. A piezoelectric micro-transducer also is used to extract work from a pressurized stream of fluid. Also disclosed are a micro-internal combustion engine and a micro-heat engine based on the Rankine cycle in which a single fluid serves as a working fluid and a fuel.

Robert F. Richards

Papers

Efficiency of energy conversion for devices containing a piezoelectric component

Design, fabrication and testing of the P3 micro heat engine

Optimization of electromechanical coupling for a thin-film PZT membrane: II. Experiment

Piezoelectric micro-transducers, methods of use and manufacturing methods for same

A MEMS fabricated flexible electrode array for recording surface field potentials