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The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
The low temperature transport of electron, or vibrational or electronic exciton towards polymer chains turns out to be dramatically sensitive to its interaction with transverse acoustic vibrations. We show that this interaction leads to…
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter particle-like as described by Peierls' formulation of the Boltzmann transport equation for phonon wavepackets. In glasses,…
Oscillatory double-diffusive convection (ODDC) (also known as semi- convection) refers to a type of double diffusive instability that occurs in regions of planetary and stellar interiors which have a destabilizing thermal stratification and…
Nano-graphene /polymer composites can functionas pressure induced electro-switches, at concentrations around their conductivity percolation threshold. Close to the critical point, the pressure dependence of the electron tunneling through…
Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…
In this work, electrically and thermally conductive poly (butylene terephthalate) nanocomposites were prepared by in-situ ring-opening polymerization of cyclic butylene terephthalate (CBT) in presence of a tin-based catalyst. One type of…
We clarify some aspects of the calculation of the thermal transport coefficients. For a tight-binding Hamiltonian we discuss the approximate nature of the charge current and the thermal current obtained by Peierls substitution which is also…
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…
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…
Defect formation in LiF, which is used as an observation window in ramp and shock experi- ments, has significant effects on its transmission properties. Given the extreme conditions of the experiments it is hard to measure the change in…
The advent of new-class of high-mobility semiconducting polymers opens up a window to address fundamental issues in electrical transport mechanism such as hopping between localized states versus extended state conduction. Here, we…
Accurate thermal modeling of Terminal Test Masses (TTMs) is crucial for optimizing the sensitivity of gravitational wave interferometers like Virgo. In fact, in such gravitational wave detectors even minimal laser power absorption can…
Thermally driven nanotube nanomotors provide linear mass transportation controlled by a temperature gradient. However, the underlying mechanism is still unclear where the mass transportation velocity in experiment is much lower than that…
In the present work, the morphology and the electrical and thermal conduction properties of co-continuous poly(vinylidene fluoride) (PVDF), maleated polypropylene (PPgMA) and multiwall carbon nanotubes (CNT) nanostructured blends are…
Different types of graphene-related materials (GRM) are industrially available and have been exploited for thermal conductivity enhancement in polymers. These include materials with very different features, in terms of thickness, lateral…
A two-dimensional three-phase conducting composite with coated circular inclusions, periodically distributed in a parallelogram, is studied. The phases are assumed to be isotropic, and perfect contact conditions at the interfaces are…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…