Related papers: Interface-induced hysteretic volume phase transiti…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Using a novel suite of cosmological simulations zooming in on a Mpc-scale intergalactic sheet or "pancake" at z~3-5, we conduct an in-depth study of the thermal properties and HI content of the warm-hot intergalactic medium (WHIM) at those…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
Hydrogels have had a profound impact in the fields of tissue engineering, drug delivery, and materials science as a whole. Due to the network architecture of these materials, imbibement with water often results in uniform swelling and…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
The thermoresponsive behavior of Pluronic F127 solutions is governed by temperature-dependent micellization and complex self-assembly of these micelles. This study investigates the effect of thermal stimuli on the kinetics of phase…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
The wetting behaviour of surfaces is important for various applications like super-hydrophobic surfaces, enhanced oil recovery, mining of metal ores and anti-icing surfaces etc. For rough surfaces, which are the rule rather than the…
The macroscopic behaviour of foams is deeply related to rearrangements occurring at the bubble scale, which dynamics depends on the mobility of the interstitial phase. In this paper, we resort to drainage experiments to quantify this…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
Herein, thermal, dynamical properties, host-guest intermolecular interactions, and wettability of a series of monohydroxy phenyl-substituted alcohols (PhAs) infiltrated into native and silanized silica mesopores (d = 4 nm) were investigated…
The behavior at the air/water interface of multilamellar tubes made of the ethanolamine salt of the 12-hydroxy stearic acid as a function of the temperature has been investigated using Neutron Reflectivity. Those tubes are known to exhibit…
Deformable colloids and macromolecules adsorb at interfaces, as they decrease the interfacial energy between the two media. The deformability, or softness, of these particles plays a pivotal role in the properties of the interface. In this…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
We show that hysteresis can occur in the transition between a neutral plasma and the insulating gas consisting of neutral pairs bound by Coulomb attraction. Since the transition depends sensitively on the screening length in the plasma,…
The air-water interface plays a crucial role in many aspects of science, because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately…
Prior to macroscopic yielding, most materials undergo a regime of plastic activity that cannot be resolved in conventional bulk deformation experiments. In this pre-yield, or micro-plastic regime, it is the initial three dimensional defect…
An extended volume of fluid method is developed for two-phase direct numerical simulations of systems with one viscoelastic and one Newtonian phase. A complete set of governing equations is derived by conditional volume-averaging of the…
There is mounting evidence indicating that relaxation dynamics in liquids approaching their glass transition not only becomes increasingly cooperative (1,2) but the relaxing regions also become more compact in shape(3-7). While the surface…