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Electrical conductivity is an inherent property of a hydrophobic porous media (HPM) and has critical applications. This research aims to provide a solution for predicting the electrical conductivity of nanoscale HPM with heterogeneous pore…
The integration of the coupling effects of intrinsic wettability and surface charge in a nanochannel can cause non-intuitive behavior in the electrokinetic energy conversion processes. We demonstrate that in a nanofluidic device the energy…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
The non-destructive characterization of nanoscale devices, such as those based on semiconductor nanowires, in terms of functional potentials is crucial for correlating device properties with their morphological/materials features, as well…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
Hot carrier spatial and momentum distributions in nanoplasmonic systems depend sensitively on the optical excitation parameters and nanoscale geometry, which therefore determine the efficiency and functionality of plasmon-enhanced…
In this article we address the theoretical study of a multiscale drift-diffusion (DD) model for the description of photoconversion mechanisms in organic solar cells. The multiscale nature of the formulation is based on the co-presence of…
It is thought that nature already exploits quantum mechanical properties to increase the efficiency of solar energy harvesting devices. So, the operation of these devices can be enhanced by clever design of a nanoscopic, quantum mechanical…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially…
The degradation of the hemi-wicking property of superhydrophilic high-energy surfaces due to contaminant adsorption from the ambient atmosphere is well documented. This degradation compromises the performance of such surfaces, thus…
Recombination of photogenerated charge carriers in polymer bulk heterojunction (BHJ) solar cells reduces the short circuit current (Jsc) and the fill factor (FF). Identifying the mechanism of recombination is, therefore, fundamentally…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Nanoporous supercapacitors are an important player in the field of energy storage that fill the gap between dielectric capacitors and batteries. The key challenge in the development of supercapacitors is the perceived trade-off between…