Related papers: Ionic transport through a protein nanopore: a Coar…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
Electric-field-driven electrolyte transport through nanoporous membranes is important for applications including osmotic power generation, sensing and iontronics. We derive an analytical equation in the Debye--H\"uckel regime and a…
Recent surveys have shown that the number of nanoparticle-based formulations actually used at the clinical level is significantly lower than expected a decade ago. One reason for this is that the nanoparticle physicochemical properties fall…
Nanopores in solid state membranes are a tool able to probe nanofluidic phenomena or can act as a single molecular sensor. They also have diverse applications in filtration, desalination or osmotic power generation. Many of these…
Carbon nanofibres (CNF) were dispersed into an epoxy resin using a combination of ultrasonication and mechanical mixing. The electronic transport properties of the resulting composites were investigated by means of impedance spectroscopy.…
It is well established that magnetic fields have a significant effect on transport in certain classes of electronic conductors. Less reported, however, are similar effects in solid ionic conductors. Despite the rarity of Hall mobility…
This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…
Nanopores spanning synthetic membranes have been used as key components in proof-of-principle nanofluidic applications, particularly those involving manipulation of biomolecules or sequencing of DNA. The only practical way of manipulating…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
Ionic transport within charged nanopores is commonly represented by resistor-capacitor transmission line circuits, where charging electrical double layers are modeled as capacitors, and the resistance to ionic current is modeled as…
The data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
We have carried out time--domain electrostatic force spectroscopy on two different ion conducting glasses using an atomic force microscope. We compare the electrostatic force spectroscopic data obtained at different temperatures with…
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…
We calculate the power spectrum of electric-field-driven ion transport through cylindrical nanometer-scale pores using both linearized mean-field theory and Langevin dynamics simulations. With the atom-sized cutoff radius as the only…
The quasiparticle method, which has achieved a great success in solid state electronics and crystal lattice vibration, is adopted to study the solid state ion transport. A general recipe is put forward to map the classical solid state ion…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…
The activation kinetics of the ion channels formed by colicin Ia incorporated into a planar bilayer lipid membrane (BLM) was investigated by the voltage clamp technique using different step voltage stimuli. The temporal behaviour of ion…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…