Constrained Low-Dimensional Parametrization of Coarse-Grained Force Fields for Structural

A set of parameters for coarse-grained molecular dynamics force fields, designed for complex mixtures like base asphalt. The dataset was created by Huijun Xie and published on figshare in May 2026. It contains bonded and non-bonded interaction parameters derived via iterative Boltzmann inversion and the Martini 3 framework.

Use Cases

• Parameterizing coarse-grained molecular dynamics simulations based on the described hierarchical hybrid strategy.
• Calibrating non-bonded interactions using the Martini 3 framework and low-dimensional scaling factors mentioned in the description.
• Reproducing density-temperature responses and structural statistics consistent with all-atom references.
• Modeling mesoscale phenomena like asphaltene self-aggregation and bee-like morphological features.

Strengths

• Parameters are validated to reproduce density-temperature response within an experimentally relevant window.
• The model preserves relative diffusion ranking among components and captures Arrhenius-like diffusion behavior.
• The parametrization strategy is described as reproducible and parsimonious, using a low-dimensional calibration approach.

Limitations

• The dataset is very small at 13.6 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Parameters derived via iterative Boltzmann inversion and the Martini 3 framework, calibrated using a hierarchical hybrid, closed-loop strategy.

Freshness

Last updated 2026-05-22 20:29:33; freshness should be verified.