相关论文: The mechanism of the decrease of barriers for oxyg…
In charged nanopores, ionic diffusion current reflects the ionic selectivity and ionic permeability of nanopores which determines the performance of osmotic energy conversion, i.e. the output power and efficiency. Here, theoretical…
Colloidal zinc oxide (ZnO) nanoparticles are frequently used in the field of organic photovoltaics for the realization of solution-producible, electron-selective interfacial layers. Despite of the widespread use, there is a lack of detailed…
Ion channels play a key role in regulating cell behavior and in electrical signaling. In these settings, polar and charged functional groups -- as well as protein response -- compensate for dehydration in an ion-dependent way, giving rise…
The ionic conductivity at the grain boundaries (GBs) in oxide ceramics is typically several orders of magnitude lower than that within the grain interior. This detrimental GB effect is the main bottleneck for designing high-performance…
Ionic Coulomb blockade is one of the mesoscopic effects in ion transport revealing the quantized nature of ionic charges, which is of crucial importance to our understanding of the sub-continuum transport in nanofluidics and the mechanism…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…
We have performed the calculations of the size effect in the temperature dependence of BaTiO3 nanograin ceramics specific heat and dielectric permittivity. We took into account the distribution of the grain sizes, that exists in any real…
Precise control of tensile stress and intrinsic damping is crucial for the optimal design of nanomechanical systems for sensor applications and quantum optomechanics in particular. In this letter we study the in uence of oxygen plasma on…
Nanodiamonds (NDs) gained increasing attention in multiple research areas due to the possibility of tuning their physical and chemical features by functionalizing their surface. This has a crucial impact on their electrical properties,…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaCl structure VMoN alloys exhibit surprisingly high ductility combined…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
So far, magneto-ionics, understood as voltage-driven ion transport in magnetic materials, has largely relied on controlled migration of oxygen ion/vacancy and, to a lesser extent, lithium and hydrogen. Here, we demonstrate efficient,…
Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate extensively this phenomenon using all-atom molecular dynamics of ionic transport…
Surface tension plays a ubiquitous role in phase transitions including condensation or evaporation of atmospheric liquid droplets. Especially, understanding of interfacial thermodynamics of the critical nucleus of 1 nm scale is important…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
The phase offset between surface charge modulation and geometric undulations in a corrugated nanochannel provides a tunable mechanism for rectified, diode-like ion transport under purely pressure-driven conditions: reversing the applied…
High-performance osmotic energy conversion (OEC) requires both high ionic selectivity and permeability in nanopores. Here, through systematical explorations of influences from individual charged nanopore surfaces on the performance of OEC,…