ArticleThe journal of physical chemistry. B2026
Spherical Boundary Conditions: A Topological Framework for Isotropic Collective Dynamics.
Article in The journal of physical chemistry. B, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Standard periodic boundary conditions (PBC) impose a toroidal topology on simulation domains. While geometrically flat, this topology allows for coherent reentrant self-interactions that preserve spurious long-range temporal correlations. We show that these topological artifacts manifest as strong, lattice-aligned anisotropy in collective dynamic observables, rendering scalar relaxation rates direction-dependent even at near-particle length scales, thereby violating the static-dynamic correspondence of isotropic liquids (de Gennes narrowing). To resolve this, we introduce Spherical Boundary Conditions (SBC), a topological framework that replaces the periodic torus with a mixing quotient space. SBC is defined by a radial folding map coupled to a boundary remapping driven by deterministic chaos. This construction effectively acts as a measure-preserving information filter: it preserves thermodynamic conservation laws, while suppressing the Lagrangian memory responsible for periodic artifacts. Using Brownian dynamics simulations, we demonstrate that SBC eliminates lattice-aligned anisotropy by construction, recovering isotropic static and dynamic correlations and effectively restoring the ergodicity and static-dynamic correspondence of the infinite bulk limit on a finite support.
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