Statistical-mechanical model for dipolar chain formation

Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simulations of Stockmayer particles with a purely repulsive WCA core, we confirm that over broad regions of the ($ρ$, $T$) phase space the chain-size distribution follows an exponential decay with characteristic size $s_0$. Within this regime, we find that $s_0$ can be accurately described by an effective free energy $ϕ$ that incorporates translational entropy, bonding energy, and a crowding penalty. Identifying deviations from this ideal scaling provides a further division of the phase space into four regions. Therefore, our results locate a regime of relatively simple chain statistics and offer an alternative regime-based perspective on dipolar self-assembly.

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Publication Details

Journal
Physical review. E
Published
2026-10-28
DOI
https://doi.org/10.1103/n5ly-yvhc
Primary Topic
Advanced Physical and Chemical Molecular Interactions
Type
article
Field-Weighted Citation Impact
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article

Statistical-mechanical model for dipolar chain formation

Jesús Pérez-Ríos, Zhongqi Liang
Physical review. E
Advanced Physical and Chemical Molecular Interactions
article

Statistical-mechanical model for dipolar chain formation

Jesús Pérez-Ríos, Zhongqi Liang
article en

Abstract

Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simulations of Stockmayer particles with a purely repulsive WCA core, we confirm that over broad regions of the ($ρ$, $T$) phase space the chain-size distribution follows an exponential decay with characteristic size $s_0$. Within this regime, we find that $s_0$ can be accurately described by an effective free energy $ϕ$ that incorporates translational entropy, bonding energy, and a crowding penalty. Identifying deviations from this ideal scaling provides a further division of the phase space into four regions. Therefore, our results locate a regime of relatively simple chain statistics and offer an alternative regime-based perspective on dipolar self-assembly.

Physical review. E
Openalex Percentile: Top 80%
Advanced Physical and Chemical Molecular Interactions
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