Related papers: Superior thermal conductivity of poly (ethylene ox…
Thermally conductive polymers are of fundamental interest and can also be exploited in thermal management applications. Recent studies have shown stretched polymers can achieve high thermal conductivity. However, the transport mechanisms of…
Room-temperature (RT) conductivity of most candidates for solid electrolytes of miniaturized lithium-ion batteries is still 1-2 orders of magnitude below commercial requirements, therefore several approaches are being pursued aiming the…
Due to the importance of using supercapacitors in electronic storage devices, improving their efficiency is one of the topics that has attracted the attention of many researchers. Choosing the proper electrolyte for supercapacitors is one…
Design novel solid oxide electrolyte with enhanced ionic conductivity forms one of the Holy Grails in the field of materials science due to its great potential for wide range of energy applications. Conventional solid oxide electrolyte…
We report the ion transport mechanisms in succinonitrile (SN) loaded solid polymer electrolytes containing polyethylene oxide (PEO) and dissolved lithium bis(trifluoromethane)sulphonamide (LiTFSI) salt using molecular dynamics simulations.…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
Particle beds are widely used in various systems and processes, such as particle heat exchangers, granular flow reactors, and additive manufacturing. Accurate modeling of thermal conductivity of particle beds and understanding of their heat…
Solid polymer electrolytes exhibit ion conduction and high mechanical properties, thus are promising materials for future energy storage devices. The ion conductivity in an SPE is intricately connected to salt ion distribution in the…
Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametrized on (a) a set of 8 free energies of transfer of…
Entropy stabilization has garnered significant attention as a new approach to designing novel materials. Much of the work in this area has focused on bulk ceramic processing, leaving entropy-stabilized thin films relatively underexplored.…
We have developed a technique to tune the carrier density in graphene using a lithium-ion-based solid electrolyte. We demonstrate that the solid electrolyte can be used as both a substrate to support graphene and a back gate.It can induce a…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Thermoelectric materials allow the direct conversion of waste heat into electricity, and novel materials are being investigated for this purpose. Recently, doped Bi$_2$O$_2$Se has shown high application potential. In this study, we discuss…
Improving lithium-ion batteries (LIBs) safety remains in a challenging task when compared with the tremendous progress made in their performance in recent years. Embedding thermo-responsive polymer switching materials (TRPS) into LIB cells…
Solid state battery technology has recently garnered considerable interest from companies including Toyota, BMW, Dyson, and others. The primary driver behind the commercialization of solid state batteries (SSBs) is to enable the use of…
We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV and a high ionic conductivity of $5.7 \times 10^{-4}$ S…
Pb-based compounds have garnered considerable theoretical and experimental attention due to their promising potential in energy-related applications. In this study, we explore the glass-like alkali metal lead oxides X$_2$PbO$_3$ (X=Li, Na,…