Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Nicola Ferrier Applicant's institution: ANL Applicant's division: MCS Project Name: hipgisaxs Project title: Simulation of Grazing Incident Small Angle X-ray Scattering Associated funding: Uchicago Institute for Molecular Engineering Other Systems: Science: Directed Self Assembly (DSA) of block copolymer films on lithographically defined chemically nanopatterned surfaces is an emerging technology originally developed by Nealey and de Pablo (our UChicago collaborators) that is well-positioned for commercialization in nanolithography and nanomanufacturing. A critical need is to capture the details of the three-dimensional structure of individual block copolymer domains, and the collective averages of three-dimensional structure and pattern perfection over large areas, all as a function of materials, processing and boundary conditions used in DSA. Our goal is to develop computational tools for analysis of grazing incident small angle x-ray scattering (GISAXS) data in order to accurately characterize the 3D structure of materials. Project description: John Low and I have been working to have software from LBL, HiPGISAXS (High Performance GISAXS), operational at ANL. This software simulates forward scattering spectra from complex shapes (represented by triangulated surfaces). Accuracy scales (inversely) with the size of the triangles, while computational demands scales with the number of triangles. Thus accurate simulation of a large area of material (many square microns) requires hundreds of millions of triangles. We are currently starting to explore this space (accuracy vs. computational load). The forward scattering (HiPGISAXS) will be integrated into a workflow where output from MD simulations will be used to generate the triangulated surface that is input to HiPGISAXS. Comparison with experimental spectra will be used to “feedback” to the simulations. Currently MD simulation data (stored on disk) is used to generate HiPGISAXS inputs (on a single core machine). Techniques for quantitative comparison of simulated and experimental spectra is under development. In a related project (Manolis Doxastakis, MSD), 2D methods are being explored. These projects are synergistic (with teams meeting weekly). Industry partnership: Intel funds my colloborators (Paul Nealey) at UChicago Institute for Molecular Engineering on a projected called "Narrowing the options for 16 nm full pitch DSA and below". Intel is interested in characterization of materials used in the elcctronics industry (i.e. block co-polymers). Project URL: Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: < 1TB is needed. The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System