Publications

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The gold-standard definition of the Direct Simulation Monte Carlo (DSMC) method is given in the 1994 book by Bird [Molecular Gas Dynamics and the Direct Simulation of Gas Flows (Clarendon Press, Oxford, UK, 1994)], which refined his pioneering earlier papers in which he first formulated the method. In the intervening 25 years, DSMC has become the method of choice for modeling rarefied gas dynamics in a variety of scenarios. The chief barrier to applying DSMC to more dense or even continuum flows is its computational expense compared to continuum computational fluid dynamics methods. The dramatic (nearly billion-fold) increase in speed of the largest supercomputers over the last 30 years has thus been a key enabling factor in using DSMC to model a richer variety of flows, due to the method's inherent parallelism. We have developed the open-source SPARTA DSMC code with the goal of running DSMC efficiently on the largest machines, both current and future. It is largely an implementation of Bird's 1994 formulation. Here, we describe algorithms used in SPARTA to enable DSMC to operate in parallel at the scale of many billions of particles or grid cells, or with billions of surface elements. We give a few examples of the kinds of fundamental physics questions and engineering applications that DSMC can address at these scales.

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This report summarizes the result of the LDRD Exploratory Express project 211666-01, titled "Coupled Magnetic Spin Dynamics and Molecular Dynamics in a Massively Parallel Framework".

Simulating energetic materials with complex microstructure is a grand challenge, where until recently, an inherent gap in computational capabilities had existed in modelling grain-scale effects at the microscale. We have enabled a critical capability in modelling the multiscale nature of the energy release and propagation mechanisms in advanced energetic materials by implementing, in the widely used LAMMPS molecular dynamics (MD) package, several novel coarse-graining techniques that also treat chemical reactivity. Our innovative algorithmic developments rooted within the dissipative particle dynamics framework, along with performance optimisations and application of acceleration technologies, have enabled extensions in both the length and time scales far beyond those ever realised by atomistic reactive MD simulations. In this paper, we demonstrate these advances by modelling a shockwave propagating through a microstructured material and comparing performance with the state-of-the-art in atomistic reactive MD techniques. As a result of this work, unparalleled explorations in energetic materials research are now possible.

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A heterogeneous run on the full Trinity supercomputer at LANL was performed using SPARTA during March 9-12, 2018. Over 19,000 nodes (9200+ Haswell and 9900+ KNL) and 1.2 million MPI processes were used. The run was successful, with SPARTA running for several hours with good performance (better than the same simulation running on full Sequoia). However, several challenges were encountered, and some unresolved issues remain.

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The role of an external field on capillary waves at the liquid-vapor interface of a dipolar fluid is investigated using molecular dynamics simulations. For fields parallel to the interface, the interfacial width squared increases linearly with respect to the logarithm of the size of the interface across all field strengths tested. The value of the slope decreases with increasing field strength, indicating that the field dampens the capillary waves. With the inclusion of the parallel field, the surface stiffness increases with increasing field strength faster than the surface tension. For fields perpendicular to the interface, the interfacial width squared is linear with respect to the logarithm of the size of the interface for small field strengths, and the surface stiffness is less than the surface tension. Above a critical field strength that decreases as the size of the interface increases, the interface becomes unstable due to the increased amplitude of the capillary waves.