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  • supercomputer
  • Supercomputer simulations performed by members of our group have identified a surprising phenomenon that allows growth from pebbles to planetesimals: pebble-sized particles concentrate in dense filaments that protect them from gas drag, in a process related to why bicycle riders and migrating geese travel in groups. (prace-ri.eu)
  • numerical
  • The main activity of the fluids group is the theoretical description and numerical simulation of complex fluids, self-organization in active suspensions and biological processes relating to blood flow in the arterial tree, brain aneurysms, diseases of blood cells and bacterial locomotion. (brown.edu)
  • molecular dynamic
  • Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO2) and methane (CH4) hydrates at one hundred pressure-temperature data points, respectively. (scienceopen.com)
  • The analysis shows that the relaxations of crystal planes parallel to a free surface can be sufficiently determined by a low-rank algebraic Riccati equation instead of a full-scale molecular dynamic (MD) simulation, and gives new restrictions on physically reasonable atomistic models and simple criteria for surface reconstructions. (rutgers.edu)
  • parameters
  • As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. (wiley.com)
  • atomic
  • 26 In graphene/graphite etching simulations, pure graphite or pre-constructed amorphous carbon (a-C:H) samples (to which graphite samples are found to evolve) 15 are bombarded with energetic hydrogen, thus providing insight into the elementary reactions and emission processes at the atomic level. (rsc.org)
  • calculation
  • Interatomic Potentials Repository -In this project, comprehensive python scripts automate the calculation (requiring many parallel tasks) of material properties and simple IPython Notebooks are used to elucidate the methodology. (nist.gov)
  • tasks
  • As part of NIST's response to the Materials Genome Initiative (MGI), this project addresses the need for automation for the assembly and distribution of parallel simulation tasks. (nist.gov)
  • In computational materials science, many problems require the execution of numerous parallel simulation tasks on High Performance Computing (HPC) resources. (nist.gov)
  • Often a single published data point is the result of several parallel tasks executed in a specific sequence. (nist.gov)
  • Despite the continual improvement of computational capability, parallel simulation tasks are generally prepared, executed, and analyzed in a non-automated way via the command line and a job scheduler. (nist.gov)
  • In response to the MGI, we are investigating methods to automate the assembly and distribution of parallel simulation tasks, which we refer to as a scientific workflow. (nist.gov)
  • computer
  • Computer Simulation in Materials Science, p. 85. (springer.com)
  • The aim of this research project is to use high-resolution computer simulations to understand the birth sizes of planetesimals. (prace-ri.eu)
  • The largest asteroids and Kuiper belt objects have sizes that are similar to the largest planetesimals that form in the computer simulations, but an important feature of both these populations is that the size distribution of the planetesimals show a break around 50 km in radius. (prace-ri.eu)
  • Previously we have in our computer simulations only been able to form the largest planetesimals (with radii of 150-1500 km) from overdense filaments of pebbles. (prace-ri.eu)
  • In order to study the nucleation and the two-dimensional growth mode of helium aggregates in nickel, we have performed static computer simulations. (uhasselt.be)
  • Moreover
  • Moreover, we maintain core competences in high performance and parallel computing. (qub.ac.uk)
  • Moreover they setup simulations and analyzed results, including an understanding of which method(s) can be used for some important materials problems. (nanohub.org)
  • carbon
  • Many simulations were carried out for different background carbon concentrations. (springer.com)
  • In this regard, Molecular Dynamics (MD) simulations have been an invaluable tool, not only for the study of graphite/graphene systems as described below, but also for closely related materials such as carbon nanotubes 23-25 and nanocrystalline diamond. (rsc.org)
  • planes
  • There are already published solutions for a few such cases (semi-infinite volumes, space between two parallel planes, etc.) and this study will seek to generalize those methods. (nasa.gov)
  • The two-dimensional growth occurs parallel with the closed-packed planes. (uhasselt.be)
  • research
  • For each, we will provide examples of python tools and/or IPython Notebooks, in support of improved reproducibility and reduced startup cost of research involving atomistic simulations. (nist.gov)
  • This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. (wiley.com)
  • Her research is focused on computational simulations of solid state surfaces and interfaces, using mainly density functional theory. (wiley.com)
  • Her research group is using molecular simulations to study novel nanoporous compounds such as polymers of intrinsic microporosity, organic molecules of intrinsic microporosity, as well as hypercrosslinked polymers. (nanohub.org)
  • realistic
  • For realistic modeling of nanostructures, however, the scope of simulations must be extended to large system sizes, long simulated times, and complex realism. (hindawi.com)
  • experiments
  • Using large-scale atomistic simulations (6), we have shown that the isolated N-terminal domain (N-td) of γD-crystallin is less stable than its isolated C-terminal domain (C-td), in addition to being the less stable domain in the full-length protein (Figure 1A and 1B), in agreement with biochemical experiments. (jbsdonline.com)
  • independent
  • We combine approximation theory and domain decomposition together with machine learning techniques, e.g. co-Kriging, to estimate boundary conditions and minimize communications by performing independent parallel runs. (aps.org)
  • tool
  • These tools include the Memory Allocator (MA) which provides access to local memory, the Global Arrays (GA) which provides the necessary portable shared-memory programming tools, the Aggregate Remote Memory Copy Interface (ARMCI) for portable and efficient one-sided communication optimized for non-contiguous data transfers, and the Parallel I/O (ParIO) tool to extend the non-uniform memory architecture model to disk. (nwchem-sw.org)
  • high resolution
  • Small planetesimals form from small-scale particle overdensities and hence it requires very high resolution simulations to model their formation. (prace-ri.eu)
  • Here, we use a combination of high-resolution AFM (5) and atomistic MD simulations (6) to provide unparalleled single molecule insight into the structure of DNA under superhelical stress down to the base pair level (Figure 1). (birs.ca)
  • long
  • Simulations from the project's first year provided new perspective on the long-standing problem of corrosion initiation. (anl.gov)
  • model
  • Textbook multigrid efficiencies for high Reynolds number simulations based on the incompressible Navier Stokes equations are attained for a model problem of flow past a finite flat plate. (worldcat.org)