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

Recent studies show that young children can be exposed to pesticides during normal oral exploration of their environment and their level of dermal contact with floors and other surfaces. Children living in agricultural areas may be exposed to higher pesticide levels than other children because of pesticides tracked into their homes by household members, by pesticide drift, by breast milk from their farmworker mother, or by playing in nearby fields. Nevertheless, few studies have assessed the extent of children's pesticide exposure, and no studies have examined whether there are adverse health effects of chronic exposure. There is substantial toxicologic evidence that repeated low-level exposure to organophosphate (OP) pesticides may affect neurodevelopment and growth in developing animals. For example, animal studies have reported neurobehavorial effects such as impairment on maze performance, locomotion, and balance in neonates exposed (italic)in utero(/italic) and during early postnatal life. Possible mechanisms for these effects include inhibition of brain acetylcholinesterase, downregulation of muscarinic receptors, decreased brain DNA synthesis, and reduced brain weight in offspring. Research findings also suggest that it is biologically plausible that OP exposure may be related to respiratory disease in children through dysregulation of the autonomic nervous system. The University of California Berkeley Center for Children's Environmental Health Research is working to build a community-university partnership to study the environmental health of rural children. This Center for the Health Assessment of Mothers and Children of Salinas, or CHAMACOS in Monterey County, California, will assess (italic)in utero(/italic) and postnatal OP pesticide exposure and the relationship of exposure to neurodevelopment, growth, and symptoms of respiratory illness in children. The ultimate goal of the center is to translate research findings into a reduction of children's exposure to pesticides and other environmental agents, and thereby reduce the incidence of environmentally related disease.

Exposures of children to organophosphate pesticides and their potential adverse health effects.

OBJECTIVE: To review the public health significance of organophosphate pesticide exposure in the United States of America. Since the situation of high organophosphate pesticide exposure and the concomitant health risks in the developing countries of the world is well known, this article seeks to highlight the public health significance of organophosphate exposure in the United States, where it is less common than in many other nations. Looking at the situation in the United States would serve to further emphasize the seriousness of organophosphate pesticide-related health issues in developing countries. METHODS: A search for journal articles on organophosphate pesticides and organophosphate exposure was done on the PubMed electronic bibliographic database system of the National Library of Medicine of the United States. To supplement that search, information on organophosphate toxicity, biological monitoring, and regulation of pesticides was obtained from other published articles, textbooks, and relevant Internet sites. RESULTS: Organophosphate pesticides are a group of chemicals that are mainly used in agriculture. Organophosphates inhibit the activity of both the cholinesterase (ChE) enzymes-red blood cell (RBC) ChE and serum ChE-resulting in the cholinergic features of organophosphate toxicity. A 50% reduction in serum ChE activity from the baseline is an indication of acute organophosphate toxicity. The RBC ChE activity, which is less rapidly depressed than the serum ChE activity, is a measure of chronic exposure to organophosphates. Exposures to organophosphates are broadly classified into two categories: occupational and environmental. Occupational exposures occur among agricultural workers (including migrant farmworkers), industrial workers, pest control exterminators, and other workers. Nonoccupational exposure affects a large segment of the general population in the United States. Residential exposures come from organophosphate pesticide use by exterminators and by household residents as well as from dietary and accidental exposures. Other environmental exposures occur in public places and areas close to farms, and exposures could also happen from organophosphate use in chemical warfare or terrorism. In the United States some organophosphate pesticides are restricted by the Environmental Protection Agency in order to protect humans, animals, and the environment. In addition, the Food Quality Protection Act regulates dietary exposure to pesticides, particularly for infants and children. CONCLUSIONS: Organophosphate pesticides continue to pose a risk to human health in the United States. Biological monitoring should be used to strictly regulate occupational exposures to organophosphates and thus protect the health and safety of workers. Among the public there should be an increased awareness of environmental exposure to organophosphates as well as of the threat of chemical warfare or terrorism.

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Sources of exposure to and public health implications of organophosphate pesticides

Nuclear forensic science: correlating measurable material parameters to the history of nuclear material.

There are two challenges in nanoceramic sintering: fully densifying the sintered body and maintaining the sintered grains at <100 nm size. This review examines the fundamental factors underlying nanoceramic sintering and the approaches to effectively utilise the sintering factors to advantage. Nanoceramic sintering techniques are divided into four categories: pressureless sintering, pressure sintering, electrically assisted sintering, and other sintering related techniques. Pressureless sintering has mainly evolved around modifying sintering schedules, improving nanoparticle packing characteristics, and using additives to tailor the diffusion rates. Pressure sintering, which includes hot pressing, hot isostatic pressing, and sinter forging, can effectively achieve full densification for nanostructured ceramics but microstructural inhomogeneity and sintered shape limitation are difficult to overcome. For electrically assisted sintering, many nanoceramics have been sintered to full density with spar...

Joydipta Banerjee

Papers

Microstructural and thermophysical properties of U–6 wt.%Zr alloy for fast reactor application

Development of a master sintering curve for ThO2

Thermal expansion and thermal conductivity of (Th,Ce)O2 mixed oxides: A molecular dynamics and experimental study

Study of calcinations of ammonium diuranate at different temperatures

Exploring YSZ/ZrO2 - PuO2 systems: Candidates for inert matrix fuel