Simulation of a small molecule analogue of a lithium ionomer in an external electric field

Journal Article · Tue Jan 07 04:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4855715· OSTI ID:22253663

Waters, Sara M.; Brown, Jonathan R. ^[1]; Frischknecht, Amalie L. ^[2]

---

1. Department of Materials Engineering, New Mexico Institute of Mining and Technology, Socorro, New Mexico 87801 (United States)
2. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

We have investigated the ion dynamics in lithium-neutralized 2-pentylheptanoic acid, a small molecule analogue of a precise poly(ethylene-co-acrylic acid) lithium ionomer. Atomistic molecular dynamics simulations were performed in an external electric field. The electric field causes alignment of the ionic aggregates along the field direction. The energetic response of the system to an imposed oscillating electric field for a wide range of frequencies was tracked by monitoring the coulombic contribution to the energy. The susceptibility found in this manner is a component of the dielectric susceptibility typically measured experimentally. A dynamic transition is found and the frequency associated with this transition varies with temperature in an Arrhenius manner. The transition is observed to be associated with rearrangements of the ionic aggregates.

• OSTI ID: 22253663
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACRYLIC ACID
ELECTRIC FIELDS
ETHYLENE
LITHIUM
MOLECULAR DYNAMICS METHOD
MOLECULES
MONITORING
SIMULATION