Molecular Dynamics Simulation Data on Plasticizer Effects in Polymer Electrolytes

Linquan Gong published simulation data on figshare in April 2026. The dataset contains results from equilibrium molecular dynamics simulations investigating how fluoroethylene carbonate (FEC) and propylene carbonate (PC) plasticizers affect lithium-ion transport in modified polyethylene terephthalate (mPET) electrolytes. It compares lithium-ion diffusion coefficients and ionic conductivities across varying plasticizer concentrations up to 40 wt% and above.

Use Cases

• Modeling lithium-ion diffusion coefficients based on plasticizer type and concentration.
• Analyzing ionic conductivity trends in polymer electrolytes based on simulation results.
• Comparing the electrostatic properties of FEC and PC plasticizers from surface potential data.
• Investigating polymer chain flexibility via radius of gyration analysis mentioned in the description.
• Studying coordination environments and lifetimes of Li–O pairs from molecular dynamics trajectories.

Strengths

• Data is derived from controlled molecular dynamics simulations, providing a molecular-level perspective.
• Directly compares two common plasticizers (FEC and PC) across a range of concentrations.
• Includes quantitative analyses of electrostatic surface potentials and radius of gyration.
• Published under a CC-BY-NC-4.0 license with clear attribution requirements.

Limitations

• Row count and column-level documentation are unknown; field semantics must be inferred after download.
• The dataset is small at 833.4 KB, indicating limited scope or a focused simulation study.
• Data freshness should be verified as the last update date is in the future (2026-04-11).

Provenance

Source

Linquan Gong via figshare.

Collection Method

Generated via equilibrium molecular dynamics simulations.

Time Range

Simulation study timeframe not specified.

Freshness

Last updated 2026-04-11 13:09:42.

Geography

Not applicable; computational study.