Do you want to publish a course? Click here

Nanostructured Electrodes as Random Arrays of Active Sites: Modeling and Theoretical Characterization

193   0   0.0 ( 0 )
 Added by Oleksandr Oliynyk
 Publication date 2020
  fields Physics
and research's language is English




Ask ChatGPT about the research

This review presents the main principles underlying the theoretical description of the behavior of regular and random arrays of nanometric active sites. It is further shown how they can be applied for establishing a useful semi-analytical approximation of the arrays responses under diffusion limited conditions when they involve the common situation of active sites with identical sizes. This approximation is general and, as exemplified for different type of arrays, can be employed for describing the behavior of any array involving arbitrary distributions of their active sites onto the substrate surface. Furthermore, this efficient approach allows statistical characterization of active sites distributions of any array based on chronoamperometric data.



rate research

Read More

We numerically investigate the transport of a suspended overdamped Brownian particle which is driven through a two-dimensional rectangular array of circular obstacles with finite radius. Two limiting cases are considered in detail, namely, when the constant drive is parallel to the principal or the diagonal array axes. This corresponds to studying the Brownian transport in periodic channels with reflecting walls of different topologies. The mobility and diffusivity of the transported particles in such channels are determined as functions of the drive and the array geometric parameters. Prominent transport features, like negative differential mobilities, excess diffusion peaks, and unconventional asymptotic behaviors, are explained in terms of two distinct lengths, the size of single obstacles (trapping length) and the lattice constant of the array (local correlation length). Local correlation effects are further analyzed by continuously rotating the drive between the two limiting orientations.
Eumelanin is regarded to be an attractive candidate material for biomedical applications. Despite many theoretical studies exploring the structure of eumelanin, an exact mapping of the energetic landscape of the very large phase space of eumelanin is still elusive. In this work, we implement a piecewise Ising Model to predict formation enthalpies of Eumelanin single and double tetramers, and demonstrate its superior predictive and generalizable capabilities. We believe this model will prove very useful in theoretically characterizing the many unique properties attributed to its disorder. The modular nature of the predictive Ising model built up in this work is well-suited for analysis and characterization of a larger phase space of eumelanin polymers, including hexamers and octomers, as well as larger stacked structures, such as potential triple and quadruple eumelanin tetramers. Absorbance data can be incorporated with population-wide predictions of polymer abundance to produce weighted-average predictions of broadband absorbance of bulk eumelanin.
91 - Shuai Guo , Yao Li , Lei Liu 2020
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a theoretical study on the adsorption of CO$_2$ on the Ag electrode surface. The results show that the adsorption populations of CO$_2$ are extremely sensitive to the adsorption sites. Importantly, we found that the preferable adsorption positions are the terrace sites, rather than the previous reported step sites. The adsorption populations were found with the order of (211) > (110) > (111) > (100). Subsequently, the adsorption characteristics were correlated with the d-band theory and the charge transfers between Ag surfaces and CO$_2$.
We present semiempirical tight binding calculations on thienylenevinylene oligomers up to the hexadecamer stage (n=16) and ab initio calculations based on the local density approximation up to n=8. The results correctly describe the experimental variations of the gap versus size, the optical spectra, and the electrochemical redox potentials. We propose a simple model to deduce from the band structure of the polymer chain the electronic states of the oligomers close to the gap. We analyze the evolution of the gap as a function of the torsion angle between consecutive cells: the modifications are found to be small up to a ~30^{circ}; angle. We show that these oligomers possess extensive pi-electron delocalization along the molecular backbone which makes them interesting for future electronic applications such as molecular wires.
Field-scale properties of fractured rocks play crucial role in many subsurface applications, yet methodologies for identification of the statistical parameters of a discrete fracture network (DFN) are scarce. We present an inversion technique to infer two such parameters, fracture density and fractal dimension, from cross-borehole thermal experiments data. It is based on a particle-based heat-transfer model, whose evaluation is accelerated with a deep neural network (DNN) surrogate that is integrated into a grid search. The DNN is trained on a small number of heat-transfer model runs, and predicts the cumulative density function of the thermal field. The latter is used to compute fine posterior distributions of the (to-be-estimated) parameters. Our synthetic experiments reveal that fracture density is well constrained by data, while fractal dimension is harder to determine. Adding non-uniform prior information related to the DFN connectivity improves the inference of this parameter.
comments
Fetching comments Fetching comments
mircosoft-partner

هل ترغب بارسال اشعارات عن اخر التحديثات في شمرا-اكاديميا