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: Ray Bair Applicant's institution: ANL Applicant's division: CLS Project Name: nano-soft-assembly Project title: Modeling Self Assembly in Nanostructured Soft Materials Associated funding: PSE Strategic LDRD (FY2012-14) Other Systems: ALCF Discretionary Project Science: Polymeric and liquid crystal self-assembly have benefited considerably from theory and simulation; however, metastable, non-equilibrium morphologies, which are particularly relevant for applications in energy research, present new challenges. For example, the morphologies that arise on patterned substrates often represent non-equilibrium states, where the structure reflects the process of assembly. Available theoretical and computational approaches for description of dynamics and eventual end states in directed assembly processes with entangled polymer blends, block polymers, and liquid crystalline systems are simply inadequate. We are developing a fundamental understanding of structure and dynamics during directed self-assembly in nanostructured, macromolecular and liquid crystalline materials through the concerted use of theory and simulations, tightly coupled to experimental validation. Project description: Our work targets the molecular and mesoscale regimes, with resolution ranging from 1 nm to several m, where structured morphologies emerge from a balance of entropic forces, enthalpic forces, and interfacial interactions with the environment. Specifically, we will be developing and testing Theoretically Informed Coarse Grained (TICG) simulation strategies for study of emergent structures and dynamics in structured polymers, liquid crystals, and hybrid organic-inorganic composites. This includes advanced-sampling simulation algorithms for atomistic or particle-based TICG simulations of nanostructured self-assembling materials and complex fluids. The algorithms and code will take advantage of parallel computing capabilities at both LCRC and ALCF. The proposed theoretical and computational formalism will be capable of describing dynamic processes. It will offer a number of attractive features, including the ability to describe large, fully three-dimensional realizations of the materials of interest and their dynamics while incorporating entanglements, hydrodynamic effects, and thermal fluctuations, and it will serve as a screening and design tool that will allow users to focus on promising materials combinations, and to interpret large amounts of high throughput data efficiently. Project URL: Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: 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