相关论文: Proton channels
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…
In this article, we review thermal transport in polymers with different morphologies from aligned fibers to bulk amorphous states. We survey early and recent efforts in engineering polymers with high thermal conductivity by fabricating…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the…
The permeability is one of the most fundamental transport properties in soft matter physics, material engineering, and nanofluidics. Here we report by means of Langevin simulations of ideal penetrants in a nanoscale membrane made of a fixed…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
This paper presents new results which may constitute a breakthrough in the effort to develop fuel cells truly suitable for use in cars and trucks. For decades, researchers have known that the alkaline fuel cell (AFC) is much cheaper to…
Coarse-grained molecular-dynamics simulations were used to study the morphological changes induced in a Nafion$^{\tiny \textregistered}$-like ionomer by the imposition of a strong electric field. We observe the formation of novel structures…
We study one-electron tunneling through atomic-scale one-dimensional wires in the presence of coherent electron-phonon (e-ph) coupling. We use a full quantum model for the e-ph interaction within the wire with open boundary conditions. We…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…
We consider a class of systems where, due to the large mismatch of dielectric constants, the Coulomb interaction is approximately one-dimensional. Examples include ion channels in lipid membranes and water filled nanopores in silicon or…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Five parameters of a model of a polymer electrolyte membrane fuel cell cathode (the porosity of the gas diffusion layer, the porosity of the catalyst layer, the exchange current density of the oxygen reduction reaction, the effective ionic…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
Polymers are usually considered as thermal insulators and their applications are limited by their low thermal conductivity. However, recent studies showed that certain polymers have surprisingly high thermal conductivity, some of which are…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…