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: Wei Chen Applicant's institution: ANL Applicant's division: IME, MSD Project Name: RSoXS Project title: Quantitative Determination of Interfacial Profiles through Resonant Soft X-ray Scattering Associated funding: DOE-BES-MSE Other Systems: Science: Recently, interfacial properties in polymer materials have attracted abiding interests, given the richness in science and of technological importance. When two different polymeric materials form an interface, novel properties and functionalities emerge that are possessed by neither material separately, as the presence of interface influences generally all the thermodynamic parameters of a system. Therefore, understanding how polymers at the interface interact and control each other is highly desired and has applications spanning disciplines from medicine to geology, from climate science to nanotechnology. In this study, we propose to utilize resonant soft x-ray scattering (RSoXS) to quantitatively determine interfacial profiles in multiphase polymer thin films. In addition, the fast acquisition of RSoXS will enable in situ studies of the development of polymer interfaces. As can be anticipated, the simultaneous simulation and fitting of the large amo unt of RSoXS data, which were collected at Synchrotron source, remains challenging in terms of the power of single workstation computer. Therefore, we are proposing to run the analysis of RSoXS to get quantitative information on interfacial profiles on the clusters available at LCRC. Project description: RSoXS measurements are performed at the photon energies from 270 eV to 290 eV, from 380 eV to 410 eV, from 515 eV to 545 eV, and 680 eV to 720 eV with a step of 0.1 eV for an accurate reconstruction and determination of interfacial profiles. So each data set includes hundreds of the scattering data profiles. This project aims to simultaneously analyze these RSoXS data by modeling asymmetric interfacial density distributions for the parametrization of any arbitrary density profiles in the "effective-density model" through generalized skew symmetric probability density functions. A continuous density profile is generated and discretized into many independent slices of very thin thickness with constant density values and sharp interfaces. We are planning to use Matlab scripts that we have developed and functions implemented in Curve Fitting, Optimization, Global Optimization, and Parallel Computing toolboxes in Matlab on Blues/Bebop. For a 12-core Mac P ro, the simulation and fitting take about 15-20 days (4000-6000 core-hours) to yield a reasonable model. If the genetic algorithm is used, it takes an even longer time. So, the calculations will require for 31000 core-hours per quarter for 5 different runs plus 1000 development hours. In total, these simulations and fittings will require 124,000 core-hours. There will be two project members, including myself. Industry partnership: None Project URL: Requested allocation: 124000 Q1: 31000 Q2: 31000 Q3: 31000 Q4: 31000 Justification: Storage requirements: 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