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

A planar test cell was designed and implemented to observe the multipactor effect in waveguide structures. This plug and play device allows for multiple geometries to be machined and easily replaced within the test structure. A direct detection method was used to observe the multipactor effect while the upper and lower thresholds were measured for a 2.1 mm gap at 2.85 GHz. While there is an obvious lower limit to multipactor (2 kW), there was no observable upper limit even at powers over 200 kW. This is attributed to the transverse electric field distribution in the dominant TE 10 mode which is not taken into account in most multipactor theoretical models.

Multipactor Thresholds in a Planar Test Cell

Summary form only given. In the past there has been considerable research performed using electromagnetic plasma thrusters as the primary ion source in sputtering applications. In the experiments conducted here, thin film coatings of various hard metallic alloys and oxides were applied to stainless steel electrodes using ion beam deposition. An SPT type Hall effect thruster capable of producing an ion beam with energies between 150 eV and 350 eV was used as the deposition ion source. The surface coatings were applied to Bruce profiled stainless steel electrodes which have an effective surface area of 5 cm2 and a roughness average of roughly 70 nm. The electrodes were then examined using an optical profiler to accurately measure the roughness average of the thin film coating as well as the effective layer thickness. A comparison of the results obtained from each surface material is performed

An Ion Beam Sputtering System for Electrode Surface Conditioning

Most high-power microwave (HPM) sources, such as the magnetically insulated transmission line oscillator (MILO) being developed at Texas Tech, utilize cold cathodes that generate electrons via explosive emission. Highly emissive cathodes such as the presented can generate current densities and currents greater than 1 kA/cm 2 and 10 kA, respectively, which are required for devices that can output radio frequency (RF) power greater than 100 MW. Typically, these cathodes are made of materials such as metal, silk or synthetic velvet, carbon fiber, and cesium iodine (CsI)-coated carbon fiber. In order to optimize the MILO performance, we fabricated carbon fiber velvet cathodes and compare their performance with other commercially available carbon fiber cathodes. Fabrication was done on a manual, mechanical loom using commercially available carbon fiber thread. Four carbon fiber cathodes were tested: in-house fabricated monomodal carbon fiber velvet, in-house fabricated bimodal carbon fiber velvet, in-house fabricated carbon fiber plain weave cloth, and bimodal carbon fiber velvet manufactured by ESLI Inc. Testing was performed in a vacuum chamber with variable AK gap in the high vacuum range (10−7 torr). High-speed optical imaging was performed in order to determine the uniformity of the generated plasma as well as the e-beam. Voltage and current measurements were performed to determine diode impedance and perveance.

Evaluation of Explosive Emission Carbon Fiber Cathodes for High-Power Microwave Devices

This study focuses on achieving wide tunability of a compact reflex triode virtual cathode oscillator (vircator) The cathode is of a bimodal carbon fiber (CF) material paired with a pyrolytic graphite anode These materials display ideal operating characteristics which include but are not limited to, long lifetime > 106 shots, high operating temperatures > 1000 K, and large current densities ~200 A/cm2 A 12 stage, 158 J pulse forming network (PFN) based Marx generator serves to drive the vircator at 350 kV, 4 kA with ~100 ns pulsewidth The operating frequency of interest is in the range of 1–6 GHz, where tunability is achieved by varying the length of the anode-cathode (A-K) gap, the length from the back wall to the A-K gap, and/or the distance from the bottom of the cavity to the A-K gap The primary focus in this research was to increase the achievable frequencies by placing a square waveguide within a sealed vacuum tube This allows the bottom part of the waveguide to be easily adjusted while still maintaining the waveguide integrity The resulting microwave frequencies are shown along with the system performance

Results of a compact reflex triode with multi cavity adjustment

Breakdown of air at atmospheric pressure in high frequency uniform electric fields and large gaps is discussed. In the high frequency band of a few MHz to few tens of MHz, the breakdown threshold voltage is lowered from its DC value due to enhanced space charge from ions that become trapped in the gap.1 While there is some literature concerning breakdown in this frequency range, it does not consider gaps larger than 1 cm.2

John J. Mankowski

Papers

Multipactor Thresholds in a Planar Test Cell

An Ion Beam Sputtering System for Electrode Surface Conditioning

Evaluation of Explosive Emission Carbon Fiber Cathodes for High-Power Microwave Devices

Results of a compact reflex triode with multi cavity adjustment

High electric field atmospheric breakdown of air at high frequency for large gaps