相关论文: Water is not a Dynamic Polydisperse Branched Polym…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Poly-N-isopropylacrylamide (PNIPAM) is a thermoresponsive polymer, an essential building block of a large family of soft smart materials. In neat water it undergoes upon heating at $\approx$305K a phase transition from swollen to collapsed…
We view a complex liquid as a network of bonds connecting each particle to its nearest neighbors; the dynamics of this network is a chain of discrete events signaling particles rearrangements. Within this picture, we studied a…
A revised phase diagram for water shows three distinct fluid phases. There is no continuity of liquid and gas and no critical point on Gibbs density surface. A liquid state, water, spans all temperatures. A thermodynamic rigidity function,…
Recently, we have proposed a new dynamic line on the phase diagram in the supercritical region. Crossing this line corresponds to the radical changes of the fluid properties. Here, we focus on the dynamics of model Lennard-Jones and…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
To study the possibility of a fluid-fluid phase transition, we analyze a three-dimensional soft-core isotropic potential for a one-component system. We utilize two independent numerical approaches, (i) integral equation in the…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
We investigate liquid-liquid phase separation (LLPS) and interfacial properties of two LLPS modes: associative (ALLPS) and segregative (SLLPS). Analytical expressions for the critical point (CP) and binodal boundaries are derived and show…
The intriguing dynamics of a compound liquid-system comprising of water and (uncured) poly-dimethylsiloxane is explored in the present work. The viscoelastic nature of the film, coupled with the dynamics of evaporation, triggered a…
A three-dimensional model of polydisperse reactive sedimentation is developed by means of a multilayer shallow water approach. The model consists of a variety of solid particles of different sizes and densities, and substrates diluted in…
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
In this work, we study a class of nonlocal-in-time kinetic models of incompressible dilute polymeric fluids. The system couples a macroscopic balance of linear momentum equation with a mezoscopic subdiffusive Fokker-Planck equation…
An experimental proposal to test the existence of a liquid-liquid critical point in water, based on high pressure calorimetric measurements, is presented on this paper. Considering the existence of an intramolecular correlation in the water…
We compute critical exponents governing universal features of supercooled liquids through the effective theory of an overlap field. The correlation length diverges with the Ising exponent; the size of dynamically heterogeneous patches grows…
Within the inherent structure (IS) thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A {\bf 25}, 978 (1982)] we address the basic question of the physics of the liquid-liquid transition…
Molecular dynamics simulations are used to examine the relationship between water-like anomalies and the liquid-liquid critical point in a family of model fluids with multi-Gaussian, core-softened pair interactions. The core-softened pair…
We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature and pore radius. The confining cylindrical wall is hydrophilic and disordered, which has a destabilizing effect on ordered water…