相关论文: Electrostatic models of electron-driven proton tra…
Electron transfer (ET) between primary electron donors and acceptors is modeled in the photosystem II reaction center (RC). Our model includes (i) two discrete energy levels associated with donor and acceptor, interacting through a…
Biomembranes are thin capacitors with the unique feature of displaying phase transitions in a physiologically relevant regime. We investigate the voltage and lateral pressure dependence of their capacitance close to their chain melting…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…
The electroosmotic transfer (ratio of velocity of liquid to electric current density) and conductivity of disperse system were calculated as functions of volume fraction of disperse particles. The considered model of electric double layer…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…
Half-lives of proton emission for Z$\ge$51 nuclei are calculated within a simple analytical model based on the WKB approximation for the barrier penetration probability which includes the centrifugal and overlapping effects besides the…
We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of…
Photon impingement is capable of liberating electrons in semiconductors. When the electron transport is primarily governed by temperature gradients, high irreversibilities will result, thus lowering converters' efficiencies. A fundamental…
Polymer translocation experiments typically involve anionic polyelectrolytes such as DNA molecules driven through negatively charged nanopores. Quantitative modelling of polymer capture to the nanopore followed by translocation therefore…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
A proton exchange membrane fuel cell (PEMFC) for low power and portable applications is studied with thermal neutron radiography. The PEMFC operates under full passive conditions, with an air-breathing cathode and a dead-end anode supplied…
We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…
The mutual influence of two layers with strongly loclized electrons is exercised through the random Coulomb shifts of site energies in one layer caused by electron hops in the other layer. We trace how these shifts give rise to a voltage…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug delivery carriers. Inducing shape deformations by…