Constrained Low-Dimensional Parameterization of Coarse-Grained Force Fields

A dataset likely containing parameters and results from a coarse-grained molecular dynamics study of asphalt. The dataset was created by Huijun Xie and last updated on May 22, 2026. It is stored as an XLSX file with a size of 24.3 KB.

Use Cases

• Calibrating coarse-grained force fields based on the described hierarchical hybrid parametrization strategy.
• Evaluating structural fidelity and thermodynamic consistency of molecular models using the provided scaling factors.
• Studying asphaltene self-aggregation and mesoscale morphological features based on the model outputs.
• Analyzing Arrhenius-like diffusion behavior and temperature-dependent viscosity in multicomponent systems.

Strengths

• The dataset is associated with a validated modeling strategy that reproduces density-temperature responses within an experimentally relevant window.
• The model is described as reproducing key structural statistics consistent with all-atom references.
• The file is a small 24.3 KB XLSX, which suggests a concise and potentially well-structured parameter set.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's scope is limited to a specific study on asphalt as a representative system.

Provenance

Source

figshare

Collection Method

Likely contains parameters and results derived via iterative Boltzmann inversion (IBI) and calibrated using the Martini 3 framework.

Freshness

Last updated 2026-05-22 20:29:34; freshness should be verified.