Related papers: Characterizing heterogeneous dynamics at hydrated …
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 study the dynamics of flow-networks in porous media using a pore-network model. First, we consider a class of erosion dynamics assuming a constitutive law depending on flow rate, local velocities, or shear stress at the walls. We show…
Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through…
Dynamic heterogeneity in glass-formers has been related to their static structure using the concept of dynamic propensity. We re-examine this relationship by analyzing dynamical fluctuations in two atomistic glass-formers and two…
In this paper the phenomenon of dynamic heterogeneity in supercooled liquid systems is considered in terms of the recently proposed gauge theory of glass transition. The physical interpretation of the dynamic scaling is considered. It is…
Dynamical heterogeneities have been introduced in the context of the glass transition of molecular liquids and the lengthscale associated with them has been argued to be at the origin of the observed quasi-universal behaviour of glassy…
We introduce a microscopically realistic model of a physical gel and use computer simulations to study its static and dynamic properties at thermal equilibrium. The phase diagram comprises a sol phase, a coexistence region ending at a…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Many amorphous glassy materials exhibit complex spatio-temporal mechanical response and rheology, characterized by an intermittent stress-strain response and a fluctuating velocity profile. Under quasistatic and athermal deformation…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
The ground and excited vibrational states for the three hydrogen isotopes on the Pd(111) surface have been calculated. Notable features of these states are the high degree of anharmonicity, which is most prominently seen in the weak…
In this contribution we review a series of simple one dimensional lattice models that with an appropriate choice of parameters can account for various anomalous features of the behaviour of complex systems such as water. In particular, we…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…