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Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
The number of precise conductance measurements in nanopores is quickly growing. In order to clarify the dominant mechanisms at play and facilitate the characterization of such systems for which there is still no clear consensus, we propose…
The use of CO2 as a natural refrigerant in data center cooling, oil recovery and in CO2 capture and storage which is gaining traction in recent years involves heat transfer between CO2 and the base fluid. A need arises to improve the…
This paper investigates the thermoelectric properties of solid polymer electrolytes (SPE) containing lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and sodium bis(trifluoromethanesulfonyl)imide (NaTFSI) salts, along with carbon-based…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Polymers are usually considered as thermal insulators and their applications are limited by their low thermal conductivity. However, recent studies showed that certain polymers have surprisingly high thermal conductivity, some of which are…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
Understanding the atomistic mechanism of ion conduction in solid electrolytes is critical for the advancement of all-solid-state batteries. Glass-ceramics, which undergo crystallization from a glass state, frequently exhibit unique…
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…
Embedding silicon nanoparticles in an intermetallic matrix is a promising strategy to produce remarkable bulk anode materials for lithium-ion (Li-ion) batteries with low potential, high electrochemical capacity and good cycling stability.…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the…
There is a growing interest in the development of functional metal oxides with mixed ionic electronic conduction for their application in different strategic fields. In particular, ionic transport-related phenomena are of primary importance…
Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
Silicon nanocrystals (Si NCs) have shown great promise for electroluminescent and photoluminescent applications. In order to optimize the properties of Si NC devices, however, electronic transport in Si NCs films needs to be thoroughly…
Since solid-state heat transport in a highly porous nanocomposite strongly depends on the thermal boundary conductance (TBC) between constituent nanomaterials, further suppression of the TBC is important for improving performance of thermal…