arXiv subjects

Aurelien Perera

Publications and source records attributed to Aurelien Perera.

3 recordsLinked to original sources

arXiv2025

Mesoscopic Correlations in Aqueous Alkylamine Mixtures Between Molecular and Micro Emulsions

Understanding how molecular correlations give rise to mesoscale organization is central to the physics of complex fluids such as hydrogen-bonded mixtures. In this work, we develop a mesoscale bridge formalism that connects the site-site Ornstein-Zernike (SSOZ) framework to the field theoretical Teubner-Strey (TS) approach. This bridge highlights how local orientational correlations, typically lost in the SSOZ closure, reemerge as effective long-range components at the mesoscale. The resulting theory provides a unified description of density fluctuations spanning molecular to mesoscopic length scales. The approach is illustrated using X-ray scattering spectra from simulated and experimental hydrogen-bonded fluids, showing that the TS representation captures the essential features of the mesoscale structure. Beyond this specific application, the proposed formalism offers a general route to interpret the structural crossover between microscopic interactions and collective mesoscale organization in complex fluids, including aqueous and amphiphilic systems.

cond-mat.soft↗

arXiv2007

Apparent density fluctuations in N-constant ensemble simulations

In computer simulations performed in constant number of particles ensembles, although the total number of particles N contained in the simulation box does not fluctuate, hence giving a zero apparent compressibility, there are still local fluctuations in the number of particles. It is shown herein that these apparent fluctuations produce a compressibility that can be computed from the calculated radial distribution function, and which matches to a great accuracy the compressibility of the fluid for the open system. This statement implies that the radial distribution function evaluated in simulation of constant number of particles is identical to that evaluated in the grand canonical ensemble, for the entire distance range within half-box width. This is illustrated for the hard sphere and Lennard-Jones fluids and for molecular models of water. The origin of this apparent fluctuation is that the bulk of the remaining particles, outside the range over which the distribution function is calculated, act as a reservoir of particles for those within this range, thanks to the periodic boundary conditions. The implications on the calculation of the Kirkwood-Buff integrals are discussed.

physics.chem-ph↗

arXiv2007

Microstructure of neat alcohols

Formation of microstructure in homogeneous associated liquids is analysed through the density-density pair correlation functions, both in direct and reciprocal space, as well as an effective local one-body density function. This is illustrated through a molecular dynamics study of two neat alcohols, namely methanol and \emph{tert}-butanol, which have a rich microstructure: chain-like molecular association for the former and micelle-like for the latter. The relation to hydrogen bonding interaction is demonstrated. The apparent failure to find microstructure in water -a stronger hydrogen bonding liquid- with the same tools, is discussed.

physics.chem-ph↗