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

Many-particle charged-particle plasma simulations using spatial meshes for the electromagnetic field solutions, particle-in-cell (PIC) merged with Monte Carlo collision (MCC) calculations, are coming into wide use for application to partially ionized gases. The author emphasizes the development of PIC computer experiments since the 1950s starting with one-dimensional (1-D) charged-sheet models, the addition of the mesh, and fast direct Poisson equation solvers for 2-D and 3-D. Details are provided for adding the collisions between the charged particles and neutral atoms. The result is many-particle simulations with many of the features met in low-temperature collision plasmas; for example, with applications to plasma-assisted materials processing, but also related to warmer plasmas at the edges of magnetized fusion plasmas. >

Particle-in-Cell Charged Particle Simulations, plus Monte Carlo Collisions with Neutral Atoms, PIC-MCC

A simple electrical model for biological cells predicts an increasing probability for electric field interactions with cell substructures of prokaryotic and eukaryotic cells when the electric pulse duration is reduced into the sub-microsecond range. The validity of this hypothesis was verified experimentally by applying electrical pulses with electric field intensities of up to 5.3 MV/m to human eosinophils in vitro. When 3-5 pulses of 60 ns duration were applied to human eosinophils, intracellular granules were modified without permanent disruption of the plasma membrane. In spite of the extreme electrical power levels applied to the cells thermal effects could be neglected because of the ultrashort pulse duration. The intracellular effect extends conventional electroporation to cellular substructures and opens the potential for new applications in apoptosis induction, gene delivery to the nucleus, or altered cell functions, depending on the electrical pulse conditions.

Intracellular effect of ultrashort electrical pulses.

Electric phenomena play an important role in biophysics. Bioelectric processes control the ion transport processes across membranes, and are the basis for information transfer along neurons. These electrical effects are generally triggered by chemical processes. However, it is also possible to control such cell functions and transport processes by applying pulsed electric fields. This area of bioengineering, bioelectrics, offers new applications for pulsed power technology. One such application is prevention of biofouling, an effect that is based on reversible electroporation of cell membranes. Pulsed electric fields of several kV/cm amplitude and submicrosecond duration have been found effective in preventing the growth of aquatic nuisance species on surfaces. Reversible electroporation is also used for medical applications, e.g. for delivery of chemotherapeutic drugs into tumor cells, for gene therapy, and for transdermal drug delivery. Higher electric fields cause irreversible membrane damage. Pulses in the microsecond range with electric field intensities in the tens of kV/cm are being used for bacterial decontamination of water and liquid food. A new type of field-cell interaction, "Intracellular Electromanipulation", by means of nanosecond pulses at electric fields exceeding 50 kV/cm has been recently added to known bioelectric effects. It is based on capacitive coupling to cell substructures, has therefore the potential to affect transport processes across subcellular membranes, and may be used for gene transfer into cell nuclei. There are also indications that it triggers intracellular processes, such as programmed cell death, an effect, which can be used for cancer treatment. In order to generate the required electric fields for these processes, high voltage, high current sources are required. The pulse duration needs to be short to prevent thermal effects. Pulse power technology is the enabling technology for bioelectrics. The field of bioelectrics, therefore opens up a new research area for pulse power engineers, with fascinating applications in biology and medicine.

Bioelectrics-new applications for pulsed power technology

A review of mainly the past two years is undertaken of the industrial applications of pulsed power. Repetitively operated pulsed power generators with a moderate peak power have been developed for industrial applications. These generators are reliable and have low maintenance. Development of the pulsed power generators helps promote industrial applications of pulsed power for such things as food processing, medical treatment, water treatment, exhaust gas treatment, ozone generation, engine ignition, ion implantation and others. Here, industrial applications of pulsed power are classified by application for biological effects, for pulsed streamer discharges in gases, for pulsed discharges in liquid or liquid- mixture, and for material processing.

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Industrial Applications of Pulsed Power Technology

Unipolar (DC) and radio frequency (RF) corona at 3.3 MHz is studied at centimeter-sized gaps in a needle-plane geometry in atmospheric air at room temperature. Positive and negative corona using pure tungsten electrodes with varying tip angles revealed a lower onset voltage for the needle with the smaller included angle. The RF corona onset voltage and corresponding time delay were measured for a series of needles composed of pure tungsten or 2% lanthanated tungsten. The corona onset, established when the first instance of UV photon emission is detected via photomultiplier tube, occurred primarily during the negative half cycle of the applied RF voltage for pure tungsten needles. In contrast, with lanthanated tungsten needles, such preference was not observed. No distinguishable difference in onset voltage between pure tungsten and lanthanated tungsten was found, indicating that adding a small amount of lanthanum to tungsten has a negligible impact on the onset voltage at 3.3 MHz frequencies for electrodes at room temperature.

Fundamental investigation of unipolar and RF corona in atmospheric air

The development of a high power in-line limiter utilizing varactor-loaded metamaterial structures is presented. A metamaterial structure is an artificial structure engineered to provide electromagnetic properties not available in nature, more explicitly defined as a material having simultaneously negative permittivity and negative permeability. A singly-negative material (SNG) structure, the split-ring resonator (SRR), is a negative permeability material which acts as a notch filter with resonant frequency f 0 . The resonant frequency of the SRR filter yields itself to tuning since the capacitance between the SRR and transmission lines is easily changeable through the use of varactors. At nominal power levels, f 0 is significantly offset from the receiving frequency such that the receiving frequency is unattenuated. When an in-band high power microwave (HPM) is incident upon the filter, a DC bias is applied to several varactors and shifts the resonant frequency of the filter to that of the receiving frequency due to the change in capacitance of the varactors. This effectively attenuates the incident HPM. The filter uses a microwave rectifying circuit to extract a DC voltage from the in-band HPM, which serves as the DC bias voltage across the varactors. Ansoft's HFSS was used to accurately model and design the SRR structure to minimize the E-field and maximize resonant effects. Both high and low power continuous wave testing verified minimal insertion loss as well as verification that the use of varactors in conjunction with a split ring would effectively shift the resonant frequency of the notch filter.

A tunable metamaterial-based passive limiter for protection from HPM and UWB sources

This special issue of the IEEE TRansactions on Plasma Science (TPS) mainly contains works presented at the 23rd IEEE Pulsed Power Conference (PPC) held between December 12–16, 2021 ( <uri xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">https://uta.engineering/ppcsofe2021</uri> ). The conference was jointly held with the 29th IEEE Symposium on Fusion Engineering (SOFE). Each respective conference has a long history of serving their community as gathering forums for the presentation and discussion of their field’s research topics. 

Guest Editorial Special Issue on Pulsed Power Science and Technology

The paper presents the design and operational characteristics of an optically isolated, compact, modular pulse generator for spark-gap triggering applications. The pulse trigger generator is capable of operating at pulse repetition frequencies (PRFs) > 1 kHz for short bursts with variable pulse magnitudes and risetimes. The trigger generator utilizes a transformer, magnetic switch and an IGBT primary switch. It has been successfully used to trigger a trigatron-driven 10-stage, Marx generator driving a high power load. For portability and noise immunity, the trigger generator is optically isolated from its low voltage control and powered via a lithium ion polymer battery pack. A constant current dc-dc power supply charges the high voltage circuitry of the trigger generator and enables continuous operation with two modules. For operation, a large capacitor is initially charged and used as a buffer energy source. The intermediate charge storage in conjunction with a command-triggered MOSFET, provides the ability to quickly re-charge a trigger capacitor between each pulse of the burst. Circuit topology, experimental data, including voltage and current waveforms, and jitter of the overall system are discussed at various PRFs.

A modular, high REP-RATE, fast-risetime, optically-isolated, pulse trigger generator

The impact of mechanical stresses on polymer bonded high explosives, HE, is investigated. High-Speed photography in the visible spectrum, VIS, as well as mid-wave infrared (MWIR) of HE during small diameter drilling and controlled skidding is presented. Controlled drilling into the HE enables recording the size and temperature of shavings under varying feed and speeds. Even at very high drill speeds, the HE phase transition temperature of approx. 180 degree Celsius is rarely exceeded. The MWIR signals radiated are recorded with FLIR's X6901sc High-speed MWIR camera, which uses InSb technology, with a wavelength range from 3.0 to 5.0 µm, and up to 1,004 fps at a resolution of 640 × 512 in the temperature range of interest. High-speed recording in the visible is obtained utilizing Phantom's VEO710s high-speed camera at a higher frame rate of 7,400 fps at a resolution of 1280 × 800 in the VIS. Observing the HE-grit interaction in the MWIR poses a great challenge, for IR is blocked by many glasses.

John J. Mankowski

Papers

Fundamental investigation of unipolar and RF corona in atmospheric air

A tunable metamaterial-based passive limiter for protection from HPM and UWB sources

Guest Editorial Special Issue on Pulsed Power Science and Technology

A modular, high REP-RATE, fast-risetime, optically-isolated, pulse trigger generator

High-Speed Imaging of Polymer-Bonded Explosives under Mechanical Stresses