Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical double layer by capacitance measurements and the thermodynamics of the inner layer with potential of maximum entropy measurements. Relating these properties by computational modeling of the electrochemical interface has so far been challenging due to the low accuracy of classical molecular dynamics (MD) for capacitance and the limited time and length scales of ab initio MD. Here, we combine large ensembles of long-time-scale classical MD simulations with charge response from electronic density functional theory to predict the potential-dependent capacitance of a family of ideal aqueous electrochemical interfaces with different peak capacitances. We show that while the potential of maximum capacitance varies, this entire family exhibits an electrode charge of maximum capacitance (CMC) between −2.9 and −2.2 μC/cm2, regardless of the details in the electronic response. Simulated heating of the same interfaces reveals that the entropy peaks at a charge of maximum entropy (CME) of −5.1 ± 0.6 μC/cm2, in agreement with experimental findings for metallic electrodes. The CME and CMC both indicate asymmetric response of interfacial water that is stronger for negatively charged electrodes, while the difference between CME and CMC illustrates the richness in behavior of even the ideal electrochemical interface.

Polymer nanodielectrics are an emerging class of materials with intriguing combinations of properties. They have application in everything from energy storage to high voltage electrical transmission, and energy generation. This article focuses on insulating nanodielectrics. In all cases, however, the complex set of parameters controlling the properties have made it difficult to both validate models and develop a design methodology. This paper demonstrates a recent approach to developing a data driven design methodology grounded in physics-based models and experimental calibration. Specifically, it combines finite element modeling of dielectric constant and loss functions with a Monte Carlo multi-scale simulation of carrier hopping to predict break down strength predictions. In both cases, the filler dispersion and interface properties are explicitly taken into to account to compute objective functions for ideal nanodielectric insulators. Using a Gaussian process for meta-modeling and multi-objective optimization of these computational predictions for polystyrene-silica composites, this paper identifies the Pareto frontiers with respect to loading and dispersion of nanofillers for maximizing breakdown strength and minimizing the dielectric constant and loss tangents.

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Abstract

Introduction: Mupirocin (pseudomonic acid A) is an antibacterial agent with topical usage and wonderful antistaphylococcal and antistreptococcal characteristics. The formulation for nasal usage has been permitted by the U.S. Food and Drug Administration to eradicate nasal infections in adults. Healthcare workers possessing S. aureus as healthy carriers can be major origin of infection for the admitted patients. The anterior nares have proved to be the major reservoir for strains of S. aureus in both adult and children masses. To determine the Objective: prevalence of mupirocin susceptibility in S. aureus, coagulase-negative staphylococci (CoNS) and MRSA species by disk diffusion. A total of 100 nasal swabs were collected from health care personnel, aseptically during Materials And Methods: the study period. All the swab samples were processed immediately and isolated by standard microbiological methods. Antibiotic susceptibility testing was done by Kirby-Bauer disc diffusion method. Carriage rat Results: e of staphylococci was found to be 51% (including 44% of S. aureus and 7% CoNS), out of 100 nasal swabs collected during the study period. Prevalence rate of MRSA is detected to be 60.7% (31/44) in the health care workers. A total of 13 MSSA were detected in the sample collected from the anterior nares and 5 cases of MRCoNS also observed. The present study shows that all the identied S. aureus isolates were susceptible to low level mupirocin (5µg) as well as high level mupirocin (200µg). Nasal carri Conclusions: age of S. aureus is a major threat for public health as they can disseminate the same to the patients as well as to their colleagues. To reduce the prevalence and antimicrobial resistance, emphasis should be given to aseptic precaution, protective measures and topical application of mupirocin for eradication of nasal carriage.