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: John J. Low Applicant's institution: ANL Applicant's division: CLS Project Name: Brewer_CNT Project title: Atomistic-based modeling of carbon nanotube-based materials Associated funding: Brewer Science Other Systems: Missouri State University GPU Server Science: Results of this modeling project will help create models for thermal interface materials based on CNTs and compare them with traditional nano-particle materials known for high thermal conductivity. This project involves use of modeling of fundamental thermal conductivity properties of CNTs to better understand such materials working mechanism with different functional groups and their ability to maximize heat spreading. This molecular dynamic simulation study will help establish a correlation between functionalization of CNTs on interfacial resistance, intrinsic tube conductivity, and intrinsic thermal conductivity of CNTs. This MD simulation will also give a basic understanding of the effect of functionalization on thermal performance of CNTs. Such scientific findings will provide valuable information for use of CNTs or CNT-based composites in electronic packaging applications. Project description: Description: Project to work on various aspects of atomistic-based modeling with emphasis on: 1. Modeling of the thermal conductivity of CNT nano composites This segment of the project will focus of identifying the critical parameters that govern the thermal conductivity of the CNT nanocomposites by means of molecular dynamics. 2. Water absorption by carboxylic-functionalized CNTs This segment of the project will identify the varied interaction of water molecules with the CNT assembly which is functionalized by selected fillers to enhance the pi-pi bonding. The modelling will be conducted within the confinement of classical MD simulations. 3. Effect of introducing metal particles on CNT film on moisture sensing This segment of the project will identify the varied interaction of water molecules with the CNT assembly embedded with a selected type of metal particles within the confinement of classical MD simulations. Industry partnership: Non-proprietary project which involves Jim Lamb (U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv Negi (Indian citizen), Intern, Brewer Science who is a student with Missouri State University. Brewer Science is collaborating with Dr. Ridwan Sakidja, Prof. Missouri State University, whose student is Apoorv. To begin, this project will be non-proprietary. Will stay non-proprietary at least until the end of this year. We have been using this university's GPU server (thru' this professor and his student) as a collaboration. Project URL: Requested allocation: 50000 Q1: 25000 Q2: 25000 Q3: 0 Q4: 0 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