Physical review. E· 2026Q2
Statistical-mechanical model for dipolar chain formation
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- 2026year
Short summary
A new statistical-mechanical model accurately describes dipolar chain formation in fluids, showing chain-size distribution follows an exponential decay ($s_0$) governed by translational entropy, bonding energy, and crowding.
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Key points
- Dipolar fluid chain-size distribution follows an exponential decay ($s_0$) in broad ($ρ$, $T$) phase space regions.
- An effective free energy ($ϕ$) incorporating translational entropy, bonding energy, and crowding penalty accurately describes $s_0$.
- Deviations from ideal scaling identify four distinct phase space regions for dipolar self-assembly.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Physical review. E, 2026 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry