Related papers: Thermodynamic behaviour and structural properties …
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature. We used as spectroscopic technique the…
Fluids at supercritical pressures exhibit large variations in density near the pseudo critical line, such that buoyancy plays a crucial role in their fluid dynamics. Here, we experimentally investigate heat transfer and turbulence in…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…
In contrast to the abundance of work on the anomalous behavior of water, the relationship between the water's thermodynamic anomalies and kinetics of phase transition from metastable water is relatively unexplored. In this work, we have…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
We present an investigation on effect of the ion-neutral (or ambipolar) diffusion heating rate on thermal phases of a molecular cloud. We use the modeling of ambipolar diffusion with two-fluid smoothed particle hydrodynamics, as discussed…
We analyze thermodynamics of water samples confined in nanopores and prove that although the freezing temperature can be dramatically lower, the suppression of the ice nucleation leading to the freezing temperature depression is a truly…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in…
A notable characteristic of PbTaSe$_2$, a prototypical noncentrosymmetric (NCS) superconductor, is that its superconductivity can be modulated through a structural transition under hydrostatic pressure [Phys. Rev. B 95, 224508 (2017)]. Here…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Studies of water thermodynamics have long been tied to the identification of two distinct families of local structures, whose competition could explain the origin of the many thermodynamic anomalies and of the hypothesized liquid-liquid…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Liquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of competing local states (or, structures) in…
Thermodynamic multi-component solution solidification approach to liquid-to-glass transition is proposed and actual mechanisms underlying vitrification, other than viscous slowdown, are identified. Due to polydisperse aggregation in liquid…