Related papers: Characterizing heterogeneous dynamics at hydrated …
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
In this study, we investigate the complexity of two-phase flow (air/water) in a heterogeneous soil sample by using complex network theory, where the supposed porous media is non-deformable media, under the time-dependent gas pressure. Based…
First shells of hydration and bulk solvent plays a crucial role in the folding of proteins. Here, the role of water in the dynamics of proteins has been investigated using a theoretical protein-solvent model and a statistical physics…
We investigate the heterogeneous dynamics in a model, where chemical gelation and glass transition interplay, focusing on the dynamical susceptibility. Two independent mechanisms give raise to the correlations, which are manifested in the…
We report an extensive and systematic investigation of the multi-point and multi-time correlation functions to reveal the spatio-temporal structures of dynamic heterogeneities in glass-forming liquids. Molecular dynamics simulations are…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…
Hydrodynamic electron transport arises when carrier kinetics are dominated by interelectron collisions rather than the relaxation of momentum out of the electron system. In recent years, signatures of electron hydrodynamics have been…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
We use computer simulations to study the relaxation dynamics of a model for oil-in-water microemulsion droplets linked with telechelic polymers. This system exhibits both gel and glass phases and we show that the competition between these…
Collagen type I is well-known for its outstanding mechanical properties which it inherits from its hierarchical structure. Collagen type I fibrils may be viewed as an heterogeneous material made of protein, macromolecules (such as…
The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
The presence of dynamical heterogeneities, i.e. nanometer-scale regions containing molecules rearranging cooperatively at very different rates compared to the bulk, is increasingly being recognized as crucial in our understanding of the…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…