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Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods for these parameters can be slow, labor-intensive, and…
We review the current state of the art of graphene-enhanced thermal interface materials for the management of heat the next generation of electronics. Increased integration densities, speed, and power of electronic and optoelectronic…
In this paper, a nonlinear six order model is proposed for a proton exchange membrane fuel cell (PEMFC) as a control-oriented electrochemical model. Its validation is performed on a specific single cell PEMFC with effective dimension of 5…
In this thesis, we propose to tackle this important issue by designing and realizing a novel nano-optical device based on the use of a photonic crystal (PC) structure to generate an efficient coupling between the external source and a NA.…
The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The identification of spectral lines can be a tedious process requiring the interrogation of large spectroscopic databases, but it does lend itself to software algorithms that can determine the characteristics of candidate line…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The industrial implementation of biofuel production from lignocellulosic biomass faces a number of economic obstacles. One of these is the cost of enzymes, typically used for cellulose hydrolysis. Nature provides some hints towards the…
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining low loss at high applied electric fields. Recently, an…
Active microelectromechanical systems can couple the nanomechanical domain with the electronic domain by integrating electronic sensing and actuation mechanisms into the micromechanical device. This enables very fast and sensitive…
The physicochemical properties of lipid bilayers (membranes) are closely associated with various cellular functions and are often evaluated using absorption and fluorescence spectroscopies. For instance, by employing fluorescent probes that…
A free standing transparent film of solid state polymer electrolyte based on PEO/PAN + NaPF6 with different compositions of nano sized TiO2 in weight percent (x = 0, 1, 2, 5, 10, 15, 20 ) is synthesized by using standard solution cast…
AFM is a technique widely applied in the nanoscale characterisation of polymers and their surface properties. With nano-FTIR and IR-sSNOM imaging an optical dimension is added to this technique that allows for straightforward high…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value chemicals. The search for high-performance catalysts to achieve…
Polymer composite electrolytes of Nafion and phosphotungstic acid (PWA) are fabricated and analyzed using electrochemical strain microscopy (ESM) and conductive atomic force microscopy (C-AFM) to visualize hydrophilic ion channels near the…