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

Arthur Chickering is Distinguished Professor of Higher Education at Memphis State University. On leave from the Directorship of the Center for the Study of Higher Education at Memphis State, he is Visiting Professor at George Mason University. Zelda Gamson is a sociologist who holds appointments at the John W. McCormack Institute of Public Affairs at the University of Massachusetts-Boston and in the Center for the Study of Higher and Postsecondary Education at the University of Michigan.

Seven Principles for Good Practice in Undergraduate Education: Faculty Inventory. Institutional Inventory.

Replacing flammable organic liquid electrolytes with solid Li-ion conductors is a promising approach to realize safe rechargeable batteries with high energy density. Composite solid electrolytes, which are comprised of a polymer matrix with ceramic Li-ion conductors dispersed inside, are attractive, since they combine the flexibility of polymer electrolytes and high ionic conductivities of ceramic electrolytes. However, the high conductivity of ceramic fillers is largely compromised by the low conductivity of the matrix, especially when nanoparticles (NPs) are used. Therefore, optimizations of the geometry of ceramic fillers are critical to further enhance the conductivity of composite electrolytes. Here we report the vertically aligned and connected Li1+xAlxTi2–x(PO4)3 (LATP) NPs in the poly(ethylene oxide) (PEO) matrix to maximize the ionic conduction, while maintaining the flexibility of the composite. This vertically aligned structure can be fabricated by an ice-templating-based method, and its conduc...

A Flexible Solid Composite Electrolyte with Vertically Aligned and Connected Ion-Conducting Nanoparticles for Lithium Batteries.

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Sfpe Handbook Of Fire Protection Engineering

https://myresearchspace.uws.ac.uk/ws/files/12236602/2018_11_28_Wilberforce_et_al_Carbon.pdf

Outlook of carbon capture technology and challenges

Micro-tubular flame-assisted fuel cells for micro-combined heat and power systems

There is an increasing pressure for industry to reduce carbon dioxide (CO 2 ) emissions from combustion processes, resulting in an increased interest in the development of methods to sequester and recycle CO 2 from flue gases. Current methods available to separate nitrogen and CO 2 for environmental benefits, such as chemical looping combustion (CLC), are expensive at the high flow rates encountered in industry. One potential alternative is a ceramic membrane catalytic reactor, which produces pure oxygen and simultaneously conducts oxy-fuel combustion, thus, CO 2  in the product stream can successfully be separated from the nitrogen in air. This work investigates the performance of a perovskite-type SrSc 0.1 Co 0.9 O 3-δ  (SSC) and La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ  (LSCF) membrane reactors for the combustion of methane in various configurations. The ceramic membranes exploited here are oxygen semi-permeable, dense ceramic membranes based on the composite oxides with a high mixed oxygen ionic and electronic conductivity at high temperatures. The prepared SSC and LSCF hollow fibre membranes with catalysts were used to perform reactions with a methane fuel. The oxygen permeability feasibility of the membrane reactors were studied and confirmed. The CO 2  selectivity at various test conditions were also reported with the maximum selectivity achieved for SSC membrane to be 85.4% while LSCF membrane achieved 87.1% CO 2  selectivity.

Investigation of oxygen transport membrane reactors for oxy-fuel combustion and carbon capture purposes

Performance variation with SDC buffer layer thickness

Interfacial Impedance Studies of Multilayer Structured Electrolyte Fabricated With Solvent-Casted PEO10-LiN(CF3SO2)2 and Ceramic Li1.3Al0.3Ti1.7(PO4)3 and Its Application in All-Solid-State Lithium Ion Batteries

Our study investigates the influence of sintering temperature on the microstructure (grain size distribution, grain boundary length), electrical conductivity, and oxygen permeation properties of permeation membranes. For this purpose, SrSc0.1Co0.9O3-δ samples with different microstructures were prepared by varying the sintering temperature from 1100 to 1250 ˚C. The average grain sizes were gradually increased, thus the grain boundary lengths decreased with increased sintering temperatures. The influence of the ceramic microstructure on total electrical conductivity was found to be negligible. The oxygen transport properties of the samples were characterized by permeation measurements as a function of temperature in an air/helium oxygen partial pressure gradient. The decrease of the sintering temperature, meaning a decrease of grain size and thus the increase of grain boundary length, leads to an enhanced oxygen permeation flux and a reduced activation energy. This implies that oxygen exchange and transport in the SrSc0.1Co0.9O3-δ membranes occur more rapidly along grain boundaries than in the grain bulk.

/pdf/effects-of-sintering-temperature-on-the-performance-of-srsc0-158umhpa66.pdf

Ryan Falkenstein-Smith

Papers

Micro-tubular flame-assisted fuel cells for micro-combined heat and power systems

Investigation of oxygen transport membrane reactors for oxy-fuel combustion and carbon capture purposes

Performance variation with SDC buffer layer thickness

Interfacial Impedance Studies of Multilayer Structured Electrolyte Fabricated With Solvent-Casted PEO10-LiN(CF3SO2)2 and Ceramic Li1.3Al0.3Ti1.7(PO4)3 and Its Application in All-Solid-State Lithium Ion Batteries

EFFECTS OF SINTERING TEMPERATURE ON THE PERFORMANCE OF SrSc0.1Co0.9O3-δOXYGEN SEMIPERMEABLE MEMBRANE