Related papers: Modelling proton transfer in water molecule chains
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
The transport of water and protons in the cathode catalyst layer (CCL) of proton exchange membrane (PEM) fuel cells is critical for cell performance, but the underlying mechanism is still unclear. Herein, the ionomer structure and the…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Water autoionization plays a critical role in determining pH and properties of various chemical and biological processes occurring in the water mediated environment. The strikingly unsymmetrical potential energy surface of the dissociation…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Mathematical modeling is an important theoretical tool which provides researchers with quantification of the permeability of dialyzing systems in renal replacement therapy. In the paper we provide a short review of the most successful…
Active transport such as fluid flow is sought in molecular communication to extend coverage, improve reliability, and mitigate interference. Flow models are often over-simplified, assuming one-dimensional diffusion with constant drift.…
In various areas of science, technology, environment protection, construction, it is very important to study processes of porous materials interaction with different substances in different aggregation states. From the point of view of…
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which represents technologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4; X=S,Se). The…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
We derive the Hydrodynamics for a system of N active, spherical, underdamped particles, interacting through conservative forces. At the microscopic level, we represent the evolution of the particles in terms of the Kramers equation for the…
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 show how one can measure the signal from slow jumps of a single molecule between metastable positions using a setup where the molecule is fixed to one lead, and one of the coupling strengths is controlled externally. Such a measurement…