Related papers: Kinetics of proton pumping in cytochrome c oxidase
Time-resolved photoemission orbital tomography (tr-POT) offers unique possibilities for tracing molecular electron dynamics. The recorded pump-induced changes of the angle-resolved photoemission intensities allow to characterize unoccupied…
The phase transition kinetics in three phase systems was investigated using the numerically efficient cell dynamics method. A phasefield model with a simple analytical free energy and single order parameter was used to study the kinetics…
We propose a simple mathematical model that describes the time evolution of a self-propelled object on a liquid surface using such variables as the object location, the surface concentration of active molecules and the hydrodynamic surface…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
This paper investigates the fluid dynamics of mixing in the tanks of small-scale vanadium redox flow batteries. These systems use two redox pairs dissolved in separate electrolytes to convert electrical energy into chemical energy, a…
This paper studies the features of a homopolymer translocating through a flexible pore. The channel is modeled as a monolayer tube composed by monomers with two elastic parameters: spring-like two body interaction and bending three body…
A simple method to get all main characteristics of nucleation process is proposed. The advantage of this method is an applicability to situations with non-linear behavior in time of effective external source of vapor. It is important…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Water oxidation of photosynthesis at the oxygen evolving complex (OEC) is driven by the polarization field induced by the photoelectric hole. By highlighting the role of the polarization field in reshaping the spin and orbit potentials, we…
A number of degradation mechanisms have been observed during the long-term operation of solid oxide electrolysis cells (SOEC). Using an electrolyte charge carrier transport model, we quantify the oxygen potentials across the electrolyte and…
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced proton diffusion is often observed in hydrated materials where…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We discuss the electrostatic contribution to the elastic moduli of a cell or artificial membrane placed in an electrolyte and driven by a DC electric field. The field drives ion currents across the membrane, through specific channels, pumps…
It is difficult to observe a spontaneous translocation of cell-penetrating peptides(CPPs) within a short time scale (e.g., a few hundred ns) in all-atom molecular dynamics(MD) simulations because the time required for the translocation of…
The cross sections of the high energy proton-proton scattering are studied in a holographic QCD model, focusing on the Regge regime. In our model setup, the involved nonperturbative partonic dynamics is described by the Pomeron exchange,…
Integrating external heat into electrolysers can reduce the electrical power demand for carbon-neutral hydrogen production. Efficient operation requires detailed models that incorporate heat availability and its effect on startup costs.…
This thesis can be divided into two independent parts. In the first part of this thesis, we focus on studying the kinetic pathways of nucleation in colloidal systems. In Chapter 2, we briefly introduce the relevant theory of nucleation,…
Interfacial charge transfer is widely assumed to obey Butler-Volmer kinetics. For certain liquid-solid interfaces, Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
Despite decades of extensive research, the large-scale analysis of membrane proteins remains a difficult task. This is due to the fact that membrane proteins require a carefully balanced hydrophilic and lipophilic environment, which optimum…