相关论文: Molecular dynamics and charge transport in highly …
We perform extensive numerical simulations of a paradigmatic model glass former, the hard-sphere fluid with 10% polydispersity. We sample from the ensemble of trajectories with fixed observation time, whereby single trajectories are…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…
Orientational relaxation (OR) in a viscous, glassy liquid is investigated by carrying out extensive NPT molecular dynamics simulations of isolated ellipsoids in a glass forming binary mixture. Near the glass transition, the OR occurs mainly…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
We study the viscoelastic response of amorphous polymers using theory and simulations. By accounting for internal stresses and considering instantaneous normal modes (INMs) within athermal non-affine theory, we make parameter-free…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
Electrical conduction and relaxation phenomena in bismuth borate glasses in the composition 2Bi2O3-B2O3 (Bi4B2O9) were investigated. Dielectric studies carried out on these glasses revealed near constant loss (NCL) response in the 1 kHz to…
Polyvinyl-pyrrolidone (PVP) loaded with different fractions of dispersed nano-graphene platelets (NGP) were studied by Broadband Dielectric Spectroscopy in the frequency range from 1 mHz to 1 MHz. Complex permittivity and dynamic ac…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
The glass transition temperature and relaxation dynamics of the segmental motions of thin films of polystyrene labeled with a dye, 4-[N-ethyl-N-(hydroxyethyl)]amino-4-nitraozobenzene (Disperse Red 1, DR1) are investigated using dielectric…
Dielectric spectroscopy measurements over a broad range of temperature and pressure were carried out on poly(oxybutylene) (POB), a type-A polymer (dielectrically-active normal mode). There are three dynamic processes appearing at lower…
The thermal conductivity of polycrystalline semiconductors with type-I clathrate hydrate crystal structure is reported. Ge clathrates (doped with Sr and/or Eu) exhibit lattice thermal conductivities typical of amorphous materials.…
We present an extensive molecular dynamics (MD) simulation study of the lithium ion transport in ternary polymer electrolytes consisting of poly(ethylene oxide) (PEO), lithium-bis(trifluoromethane)sulfonimide (LiTFSI) and the ionic liquid…
In the present article, we have studied the effect of the salt concentration (LiPF6) on transport properties and ion dynamics of blend solid polymer electrolyte (PEO PAN) prepared by solution cast technique. Fourier transform infrared…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
A theoretical model of electromigrative, diffusive and convectivetransport polymer-gel composites is presented. Bulk properties are derived from the standard electrokinetic model with an impenetrable charged sphere embedded in an…