Requisition Id 13380 Overview: As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an extraordinary 80-year history of solving the nation's biggest problems. We have a dedicated and creative staff of over 6,000 people! Our vision for diversity, equity, inclusion, and accessibility (DEIA) is to cultivate an environment and practices that foster diversity in ideas and in the people across the organization, as well as to ensure ORNL is recognized as a workplace of choice. These elements are critical for enabling the execution of ORNL's broader mission to accelerate scientific discoveries and their translation into energy, environment, and security solutions for the nation. We are seeking a Postdoctoral Research Associate who will focus on applying computational methods to perform multiscale modeling and simulation for polymers far from equilibrium. Experience with scalable computational chemistry and/or materials simulation software (LAMMPS) from classical MM to coarse-graining on HPC platforms and machine learning (ML) capabilities is desired. This position resides in the Computational Chemistry and Nanomaterials Sciences Group of the Computational Sciences and Engineering Division (CSED), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL). In this role, you will perform computational studies aimed at developing atomistic models and perform simulations for the properties of polymers under non-equilibrium processes. Computational methods will primarily involve density functional theory, density functional tight binding, classical molecular mechanics, coarse-graining, and machine-learning potentials to run molecular dynamics simulations. You will also work within a multidisciplinary, multi-institutional team involving specialists in theory, polymer synthesis, and small angle neutron scattering (SANS) characterization. Major Duties/Responsibilities: * Work with a diverse team of scientists seeking to advance scientific understanding of structural and dynamic aspects of multi-functional polymers. * Conduct molecular simulations to elucidate the equilibrium/non-equilibrium dynamics. * Independently plan and conduct simulations and work with experimentalists to help interpret SANS results and understand structural/dynamic behaviors. * Participate in project planning and execution. * Present and report research results and publish scientific results in peer-reviewed journals in a timely manner. * Ensure compliance with environment, safety, health, and quality program requirements. * Maintain strong dedication to the implementation and perpetuation of multi-scale models for polymers. * Deliver ORNL's mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote diversity, equity, inclusion, and accessibility by fostering a respectful workplace - in how we treat one another, work together, and measure success. Basic Qualifications: * A PhD in theoretical or computational chemistry or closely related field in physical chemistry or chemical physics completed within the last five years * Experience with static Density Functional Theory (DFT) calculations (e.g., Quantum Espresso, ORCA, NWChem) and Density Functional Tight Binding (DFTB) calculations (DFTB+) classical molecular dynamics (MD) simulations or MD simulations based on DFT theory (e.g., Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)), Machine-Learning potentials development (e.g., TorchANI, DeepMD) Preferred Qualifications: * Experience or knowledge in some of the following areas: (i) molecular dynamics simulation and analysis for polymer dynamics from scratch (ii) experience in DFT and DFTB (iii) experience in enhanced sampling (e.g., Steered molecular dynamics, Metadynamics); (iv) experience in machine learning potential training (v) transition state calculations (vi) programming skills for Linux systems * Excellent record of productive and creative research as demonstrated by publications in peer-reviewed journals * Excellent written and oral communication skills * Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory * Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs Special Requirements: Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding. Please provide a list of publications when applying for this position. Three letters of reference are required and can be uploaded to your profile or emailed directly to postdocrecruitment@ornl.gov. Please include the title of the position in the subject line. Instructions to upload documents to your candidate profile: * Login to your account via jobs.ornl.gov * View Profile * Under the My Documents section, select Add a Document Benefits at ORNL: ORNL offers competitive pay and benefits programs to attract and retain talented people! The laboratory offers many employee benefits, including medical and retirement plans and flexible work hours, to help you and your family live happy and healthy. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also provided for convenience. Other benefits include the following: Prescription Drug Plan, Dental Plan, Vision Plan, 401(k) Retirement Plan, Contributory Pension Plan, Life Insurance, Disability Benefits, Generous Vacation and Holidays, Parental Leave, Legal Insurance with Identity Theft Protection, Employee Assistance Plan, Flexible Spending Accounts, Health Savings Accounts, Wellness Programs, Educational Assistance, Relocation Assistance, and Employee Discounts. If you have difficulty using the online application system or need an accommodation to apply due to a disability, please email: ORNLRecruiting@ornl.gov This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired. We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment. If you have trouble applying for a position, please email ORNLRecruiting@ornl.gov. ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply. UT-Battelle is an E-Verify employer. Nearest Major Market: Knoxville