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

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Theory Of Simple Liquids

Conventional impervious pavements have dark surface and large thermal inertia. During summertime they tend to absorb and store solar radiation but negate the evaporative cooling, contributing to the development of urban heat island (UHI). The idea of using cool pavements to mitigate the UHI has gained momentum recently. This review synthesizes the existing definition, physical mechanism, and typical cooling techniques of cool pavements, presenting the influence of cool pavements on the urban thermal environment. Benefits, penalties, costs and policies for the applications of cool pavements are presented with special emphasis on reflective pavements and evaporative pavements. The review suggests that the definition of cool pavements remain incomplete; that the influence of cool pavements on the air temperature in the urban canopy layer is unknown; and that the impact of cool pavements on the thermal conditions of adjacent buildings and pedestrians remains unknown. Many speculations of using cool pavements to battle the UHI effect need refinements and validations. Heat-harvesting pavements seem interesting because they not only stay cool but harness renewable energy. However, the results from the heat-harvesting pavement prototype require scrutiny on the power output, durability, and lifetime of the pavement system. Future studies are expected to understanding the impacts of cool pavements on pedestrian thermal stress, on adjacent building’s energy loads, and on the air temperature in the urban canopy layer.

A review on the development of cool pavements to mitigate urban heat island effect

In this chapter, two different types of impacts on human and ecological systems are examined: (i) impacts of extreme weather and climate events; and (ii) extreme impacts triggered by less-than-extreme weather or climate events (in combination with non-climatic factors, such as high exposure and/or vulnerability). Where data are available, impacts are examined from sectoral and regional perspectives.

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Changes in impacts of climate extremes: Human systems and ecosystems

Molecular dynamics study of oxidative aging effect on asphalt binder properties

Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation

Molecular dynamics study of interfacial mechanical behavior between asphalt binder and mineral aggregate

Rheological properties and anti-aging performance of asphalt binder modified with wood lignin

This study developed an atomistic simulation framework based on the classical molecular dynamics (MD) method to study the moisture-induced damage at the asphalt-aggregate interface. The interface adhesion strength of the asphalt–quartz system was predicted using MD simulation for the first time. The interface stress-separation curve under tension that was obtained from MD simulation resembles the failure behaviour measured from the pull-off strength conducted at the macroscopic scale. The results show that the presence of moisture at the asphalt–quartz interface significantly reduces the interface adhesion strength. The interface failure process is affected by the chemical compositions of asphalt. The interface adhesion strength decreases as the moisture content increases or the temperature increases. It was found that the atomistic model size (number of atoms) and the loading rate in MD simulation have considerable effects on the predicted interface adhesion strength. The findings from MD simulat...

Guangji Xu

Papers

Molecular dynamics study of oxidative aging effect on asphalt binder properties

Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation

Molecular dynamics study of interfacial mechanical behavior between asphalt binder and mineral aggregate

Rheological properties and anti-aging performance of asphalt binder modified with wood lignin

Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect