VFP - CSE - Liu, Yuemin - 4.9.26

Argonne National Laboratory • Lemont, IL

1d

About The Position

Donor-acceptor hybrid cobalt porphyrin-fullerene C60 has been indicated to present higher electron-transfer ability for enhanced CO2 electroreduction activity. Molecular dynamics (MD) simulations of mechanical properties for will be conducted using the large scale atomistic/molecular massively parallel simulator (LAMMPS) package. The mechanical response evaluation will include analysis of tensile force and fracture strength, and the stress-strain evolutions. Analysis of the equilibrated structures will be performed using the quantum mechanics/molecular mechanics (QM/MM) approach, which allows accurate QM treatment of the donor-acceptor axial coordination region for CO2 while the bulky part of the nanoparticles system is considered. The QM computations of junction covalent bonds will be performed with respect to bond properties using density functional theory (DFT) and Second-Order Møller–Plesset (MP2) method. Our MD and QM/MM simulations would provide new insight into the applications of hybrid nanomaterial in high-efficiency CO2 electro-reduction reaction. Education and Experience Requirements The entirety of the appointment must be conducted within the United States. Applicants must be: o Currently enrolled in undergraduate or graduate studies at an accredited institution. o Graduated from an accredited institution within the past 3 months; or o Actively enrolled in a graduate program at an accredited institution. Must be 18 years or older at the time the appointment begins. Must possess a cumulative GPA of 3.0 on a 4.0 scale. Must be a U.S. citizen or Legal Permanent Resident at the time of application. If accepting an offer, candidates may be required to complete pre-employment drug testing based on appointment length. All students remain subject to applicable drug testing policies.

Requirements

• The entirety of the appointment must be conducted within the United States.
• Currently enrolled in undergraduate or graduate studies at an accredited institution.
• Graduated from an accredited institution within the past 3 months
• Actively enrolled in a graduate program at an accredited institution.
• Must be 18 years or older at the time the appointment begins.
• Must possess a cumulative GPA of 3.0 on a 4.0 scale.
• Must be a U.S. citizen or Legal Permanent Resident at the time of application.

What This Job Offers

• Job Type: Full-time
• Career Level: Intern
• Education Level: No Education Listed
• Number of Employees: 1,001-5,000 employees