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

Worldwide commercial interest in carbon nanotubes (CNTs) is reflected in a production capacity that presently exceeds several thousand tons per year. Currently, bulk CNT powders are incorporated in diverse commercial products ranging from rechargeable batteries, automotive parts, and sporting goods to boat hulls and water filters. Advances in CNT synthesis, purification, and chemical modification are enabling integration of CNTs in thin-film electronics and large-area coatings. Although not yet providing compelling mechanical strength or electrical or thermal conductivities for many applications, CNT yarns and sheets already have promising performance for applications including supercapacitors, actuators, and lightweight electromagnetic shields.

/pdf/carbon-nanotubes-present-and-future-commercial-applications-1nhq3xy4hh.pdf

Carbon Nanotubes: Present and Future Commercial Applications

The unique electrical, mechanical and physical properties of two-dimensional materials make them attractive candidates in flexible nanoelectronic systems. Here Akinwande et al. review the literature on two-dimensional materials in flexible nanoelectronics, and highlight barriers to their full implementation.

/pdf/two-dimensional-flexible-nanoelectronics-4fvhvf1sg7.pdf

Two-dimensional flexible nanoelectronics.

The lateral and vertical integration of ZnO piezoelectric nanowires allows for voltage and power outputs sufficient to power nanowire-based sensors.

http://www.nanoscience.gatech.edu/zlwang/paper/2010/10_NN_01.pdf

Self-powered nanowire devices.

One-dimensional (1D) ZnO nanostructures have been studied intensively and extensively over the last decade not only for their remarkable chemical and physical properties, but also for their current and future diverse technological applications. This article gives a comprehensive overview of the progress that has been made within the context of 1D ZnO nanostructures synthesized via wet chemical methods. We will cover the synthetic methodologies and corresponding growth mechanisms, different structures, doping and alloying, position-controlled growth on substrates, and finally, their functional properties as catalysts, hydrophobic surfaces, sensors, and in nanoelectronic, optical, optoelectronic, and energy harvesting devices.

/pdf/one-dimensional-zno-nanostructures-solution-growth-and-30xs4d6be7.pdf

One-dimensional ZnO nanostructures: Solution growth and functional properties

Output voltage drifting observed in one typical capacitive microelectromechanical system (MEMS) accelerometer is discussed in this paper. Dielectric charging effect is located as one of the major determinants of this phenomenon through a combination of experimental and theoretical studies. A theoretical model for the electromechanical effects of the dielectric surface charges within the electrode gap is established to analyze the dielectric charge effect on the output voltage. Observations of output voltage drift against time are fitted to this model in order to estimate the possible dielectric layer thickness. Meanwhile, Auger electron spectroscopy is carried out to analyze the electrode surface material composition and confirms a mixture layer of dielectric SiO2 and Si with a thickness about 5 nm, which is very close to the model estimation. In addition, observation of time-varing output drift in the variable bias voltage experiment indicates the movement of dielectric charge can be controlled by the applied electric field.

https://iopscience.iop.org/article/10.1088/0960-1317/26/11/115001/pdf

Effects of dielectric charging on the output voltage of a capacitive accelerometer

A novel three-dimensional contact model of piezoelectric traveling wave ultrasonic micromotor

Nanoparticles (NPs) are promising carriers for targeted drug delivery, photodynamic therapy, and imaging probes. A fundamental understanding of the dynamics of polymeric NP targeting to bilayer membranes is important to enhance the design of NPs for higher adhesion, binding percentage, and efficiency. In this study, dissipative particle dynamics simulations are applied to investigate the adhesion and uptake processes of the rod, spherical, and striped NPs to cell membranes. It is observed that the striped ligands can prevent NPs from rotating even in active rotation. We further optimize striped NP to a more stabilized structure. Uptake processes of NPs with different configurations are thoroughly investigated in our simulations and among which Janus NP are indicated to improve the penetration rate to 100%. These findings provide better insight into patterned NP design and may help fabricate new NPs for biomedical applications.

The Configuration of Copolymer Ligands on Nanoparticles Affects Adhesion and Uptake

Microcantilever deflection and the membrane deflection experiment (MDE) were used to examine the elastic and fracture properties of ultrananocrystalline diamond (UNCD) thin films in relation to their application to microelectromechanical systems (MEMS). Freestanding microcantilevers and membranes were fabricated using standard MEMS fabrication techniques adapted to our UNCD film technology. Elastic moduli measured by both methods described above are in agreement, with the values being in the range 930 and 970 GPa with both techniques showing good reproducibility. The MDE test showed fracture strength to vary from 3.95 to 5.03 GPa when seeding was performed with ultrasonic agitation of nanosized particles.

Mechanical properties of ultrananocrystalline diamond thin films for MEMS applications

Damping ratio and natural frequency are key design parameters to improve the dynamic performance of a micro-accelerometer. Considering the difficulty of improving the dynamic performance of current micro-accelerometers by adjusting the mechanical damping, in this paper, an electrical damping based on a proportional-integrative (PI) controller is introduced into the readout circuit to improve the dynamic performance of a capacitive micro-accelerometer. An equivalent mathematical model is established to describe the overshoot and setting time, and the proportional constant (P) ant the integrative constant (I) are derived to obtain a rational damping ratio and natural frequency. The dynamic response of a bulk micromachined silicon accelerometer is experimentally measured and the results agree with the numerical simulations, indicating that the stability and the response speed can be improved by a proper combination of P and I of the controller.

Bei Peng

Papers

Effects of dielectric charging on the output voltage of a capacitive accelerometer

A novel three-dimensional contact model of piezoelectric traveling wave ultrasonic micromotor

The Configuration of Copolymer Ligands on Nanoparticles Affects Adhesion and Uptake

Mechanical properties of ultrananocrystalline diamond thin films for MEMS applications

Improving the dynamic performance of capacitive micro-accelerometer through electrical damping