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José A. Freire

Publications and source records attributed to José A. Freire.

3 recordsLinked to original sources

Exact mean-field phase diagram for self-avoiding active particles in a lattice

We investigate motility-induced phase separation in a lattice gas of self-propelled particles with hard-core exclusion, where an internal director biases particle hopping along the lattice coordination directions while undergoing rotational diffusion, together with a thermal-like translational diffusion. Rather than employing stochastic simulations, we adopt a master-equation formalism within a general mean-field approximation. By linearizing the mean-field master equation around the homogeneous stationary state and applying Bloch's theorem, the stability analysis is reduced to a $z$-dimensional tight-binding eigenvalue problem. A perturbation expansion in the wavenumber near $\vk = 0$ then yields the spinodal surface in closed analytical form for six Bravais lattices: linear, square, hexagonal, simple cubic, body-centered cubic, and face-centered cubic. The influence of lattice geometry is shown to enter exclusively through a single coefficient $\mathcal{A}$ which we evaluate exactly for each case. We further show that translational diffusion smooths the interface between the dense and dilute phases. Finally, we determine the rotational probability currents associated with the inhomogeneous stationary states, a distinctive signature of the broken detailed balance underlying active-system dynamics.

cond-mat.soft↗

Role of Translational Noise in Motility-Induced Phase Separation of Hard Active Particles

Self-propelled particles, like motile cells and artificial colloids, can spontaneously form macroscopic clusters. This phenomenon is called motility-induced phase separation (MIPS) and occurs even without attractive forces, provided that the self-propulsion direction fluctuates slowly. In addition to rotational noise, these particles may experience translational noise, not coupled to rotational noise, due to environmental fluctuations. We study the role of translational noise in the clustering of active Brownian hard disks. To tease apart the contribution of translational noise, we model excluded-volume interactions through a Monte-Carlo-like overlap rejection approach. We find that increasing translational diffusivity has a non-monotonic effect on clustering. At low values, it makes clusters more compact and rounded (less filamentous), eventually promoting genuine MIPS. For sufficiently higher translational diffusivity, clusters evaporate. We develop a theory for the cluster mass distribution, and employ a hydrodynamic approach with parameters taken from the simulation, that explains the clustering phase diagram.

cond-mat.soft↗

Nanoconfined Water Phase Transitions in Infinite Graphene Slits: Molecular Dynamics Simulations and Mean-Field Insights

Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in bulk systems. When combined with adsorption, nanoconfinement substantially enhances water uptake, primarily due to condensation occurring at the onset of the isotherm curve-a phenomenon intimately related to the facilitated formation of hydrogen bond networks. In this study, we adopt a dual approach to investigate water confined within infinite graphene slits. Our Molecular Dynamics simulations reveal hysteresis across all investigated temperatures. Unlike in finite slits, where hysteresis arises due to surface tension effects at the edges, in the case of infinite slits, the hysteresis is the result of a genuine phase transition at the nanoscale. We analyze the spatial and orientational arrangements of the water molecules, demonstrating how the graphene surface promotes the formation of a hydrogen bond network in the adjacent water layers. The remarkably low pressure required for water uptake in this nano-environment is explained at the mean-field level using a simple interacting lattice model. This is attributed to the exponential dependence of the critical pressure on the adsorbate-adsorbent interaction.

cond-mat.mtrl-sci↗