Waterlike anomalies in a two-dimensional core-softened potential

Bordin, José Rafael; Barbosa, Márcia C.

doi:10.1103/physreve.97.022604

Cited by 25 publications

(23 citation statements)

References 80 publications

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“…A consequence of the anomalies in the phase diagram is the presence of a reentrant liquid phase and a transition from the well defined hexagonal lattice to an amorphous stripe-like structure. This ordered-disordered transition was observed in previous works where particles interact through two length potentials also known as the ramp-like potentials [30,33,49]. In the previous works as here the anomalies arise from the competition between the two length scales.…”

Section: A Polymer-grafted Nanoparticles With Fixed Polymerssupporting

confidence: 75%

“…Experiments [25] and simulations [26,27] showed that in the case of spherical colloids the mechanism behind the formation of these distinct patterns is the presence of competitive interactions. These com-peting forces can appear from the combination of a short range attraction of the core and a long-range repulsion [28] of the grafted polymers [29][30][31][32][33][34].…”

Section: Introductionmentioning

confidence: 99%

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Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

Marques

Nogueira

Dillenburg

et al. 2020

Journal of Applied Physics

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In this work, a two dimensional system of polymer grafted nanoparticles is analyzed using largescale Langevin Dymanics simulations. Effective core-softened potentials were obtained for two cases: one where the polymers are free to rotate around the nanoparticle core and a second where the polymers are fixed, with a 45 • angle between them. The use of effective core-softened potentials allow us to explore the complete system phase space. In this way, the P T , T ρ and P ρ phase diagrams for each potential were obtained, with all fluid and solid phases. The phase boundaries were defined analyzing the specific heat at constant pressure, the system mean square displacement, the radial distribution function and the discontinuities in the density-pressure phase diagram. Also, due the competition in the system we have observed the presence of waterlike anomalies, such as the temperature of maximum density -in addition with a tendency of the TMD to move to lower temperatures (negative slope)-and the diffusion anomaly. It was observed different morphologies (stripes, honeycomb, amorphous) for each nanoparticle. We observed that for the fixed polymers case the waterlike anomalies are originated by the competition between the potential characteristic length scales, while for the free to rotate case the anomalies arises due a smaller region of stability in the phase diagram and no competition between the scales was observed.

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Section: A Polymer-grafted Nanoparticles With Fixed Polymerssupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

Marques

Nogueira

Dillenburg

et al. 2020

Journal of Applied Physics

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“…36,[38][39][40] The flexibility to simulate a wide range of anomalous systems by changing the relative strength of two and three body terms has made the SW potential a key model for studying this behavior although soft-core potentials have also been successfully employed. [41][42][43][44][45][46][47][48][49][50][51][52] Although some of the work referenced above 29 employs methods to push the limits of metastability (by employing replica exchange techniques, for example), the anomalies in deeply supercooled regions of the phase space have not been reported in literature to date (in particular, in the low temperature limit). Related investigations, using the SW potential have studied the progression of the anomalous behavior as a function of the strength of the three body term by fitting the thermodynamic results to a two state model.…”

Section: Introductionmentioning

confidence: 99%

The interactions between thermodynamic anomalies

Fijan

Wilson

2019

The Journal of Chemical Physics

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The origin of and interactions between key thermodynamic anomalies are derived and analyzed, as are the interactions with the stability (or cavitation) limits. The conditions for interaction are derived from the underlying thermodynamic relations rather than using the morecommonly applied Taylor expansion method. As a result, we derive a general set of equations that govern the interactions between different lines of thermodynamic anomalies using standard manipulation of thermodynamic equations. The validity of the derivations is investigated by comparing them to numerical simulation data and previous Taylor expansion-based results. Simulations are performed using a modified Stillinger-Weber potential in which the balance of the two-and three-body interactions is varied and which serves to highlight the relationships between the various anomalies. The deeply supercooled regime is explored by employing replica exchange methods. The behavior of the anomalies is considered in terms of previously constructed thermodynamic "scenarios." Based on the newly uncovered interaction schemes, we propose a classification strategy for the thermodynamic anomalies (as first-or second-order) which could be extended to additional related anomalies.

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“…The property (iii) resembles recent results for other confined anomalous-fluid models where it was attributed to the competition of two interaction length-scales, 10,95 the appearance of amorphous phases 95 or the reentrance of the melting line. 96 However, here we find it also for the simple fluid without competing length-scales, amorphous phases or reentrant melting, showing that the presence of confinement is enough to get the property (iii), as well as the (i) and (ii), in the three fluids.…”

Section: Dynamicsmentioning

confidence: 54%

Nanoconfined fluids: Uniqueness of water compared to other liquids

Leoni,

Calero,

Franzese

2021

Preprint

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Nanoconfinement can drastically change the behavior of liquids, puzzling us with counterintuitive properties. Moreover, it is relevant in applications, including decontamination and crystallization control. However, it still lacks a systematic analysis for fluids with different bulk properties. Here we fill this gap. We compare, by molecular dynamics simulations, three different liquids in a graphene slit pore: (A) A simple fluid, such as argon, described by a Lennard-Jones potential; (B) An anomalous fluid, such as a liquid metal, modeled with an isotropic core-softened potential; (C) Water, the prototypical anomalous liquid, with directional hydrogen bonds. We study how the slit-pore width affects the structure, thermodynamics, and dynamics of the fluids. We check that all the liquids, as expected, have a) free-energy minima-hence mechanical stability-for widths that are optimal to accommodate fluid layers, b) mechanicallyunstable free-energy maxima for intermediate widths, c) an effective wall-wall repulsion at sub-optimal widths, i.e., for under-sized slit-pores, d) a fluid-mediated attraction for

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Waterlike anomalies in a two-dimensional core-softened potential

Cited by 25 publications

References 80 publications

Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

Waterlike anomalies in hard core–soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers

The interactions between thermodynamic anomalies

Nanoconfined fluids: Uniqueness of water compared to other liquids

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