Job Description

Requisition Id 14328 

Overview:

We are seeking a Postdoctoral Research Associate who will focus on applying computational methods in the areas of separations, molten salts, interfacial science, and energy related processes.

This position resides in the Chemical Separations Group in the Separations and Polymer Section, Chemical Sciences Division, Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL).

In this role, you will perform computational studies aimed at better understanding of ligand binding in solution and at interfaces and molten salts chemistry. Computational methods will primarily involve density functional theory calculations for molecular and periodic systems and molecular dynamics simulations using classical, ab initio, and machine-learning potentials. You will also work within a multidisciplinary multi-institutional team involving specialists in theory, spectroscopy, organic synthesis, and surface characterization.

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 7,000 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.

Major Duties/Responsibilities:

• Work with a diverse team of scientists seeking to advance scientific understanding of structural and energetic aspects of ion binding in the bulk and at the interface.
• Conduct molecular simulations to elucidate the thermodynamic and structural basis of enhanced binding and selectivity manifested in improved separations.
• Development and evaluation of statistical and machine learning tools for studying molten salts using the leadership class high performance computing facilities available at ORNL and other DOE facilities.
• Independently plan and conduct simulations and work with experimentalists to help interpret spectroscopic results and guide the design of new chelating agents.
• 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.
• 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 Ph.D. in theoretical or computational chemistry, physical chemistry, chemical physics, or a closely related field completed within the last five years.
• Experience with static Density Functional Theory (DFT) calculations (e.g., VASP, Gaussian) and/or molecular dynamics (MD) simulations based on classical potentials and/or DFT theory (e.g., LAMMPS, OpenMM, CP2K, Psi4).
• Experience in employing advanced statistical mechanics methods for simulations of materials (e.g., thermodynamic integration).

Preferred Qualifications:

• Experience or knowledge in one or more of the following areas: (i) classical and/or ab initio molecular dynamics simulations of liquids; (ii) advanced free energy simulation methods (e.g., constrained MD, umbrella sampling); (iii) development and/or application of polarizable force fields (iv) modeling of the solid and aqueous interfaces; (v) theoretical spectroscopy.
• Programming experience for workflow development and scientific computing.
• 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 for up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.

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.

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.

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