Review of Recent Developments on Using an Off-Lattice Monte Carlo Approach to Predict the Effective Thermal Conductivity of Composite Systems with Complex Structures

Abstract

Here, we present a review of recent developments for an off-lattice Monte Carlo approach used to investigate the thermal transport properties of multiphase composites with complex structure. The thermal energy was quantified by a large number of randomly moving thermal walkers. Different modes of heat conduction were modeled in appropriate ways. The diffusive heat conduction in the polymer matrix was modeled with random Brownian motion of thermal walkers within the polymer, and the ballistic heat transfer within the carbon nanotubes (CNTs) was modeled by assigning infinite speed of thermal walkers in the CNTs. Three case studies were conducted to validate the developed approach, including three-phase single-walled CNTs/tungsten disulfide (WS2)/(poly(ether ether ketone) (PEEK) composites, single-walled CNT/WS2/PEEK composites with the CNTs clustered in bundles, and complex graphene/poly(methyl methacrylate) (PMMA) composites. In all cases, resistance to heat transfer due to nanoscale phenomena was also modeled. By quantitatively studying the influencing factors on the thermal transport properties of the multiphase composites, it was found that the orientation, aggregation and morphology of fillers, as well as the interfacial thermal resistance at filler-matrix interfaces would limit the transfer of heat in the composites. These quantitative findings may be applied in the design and synthesis of multiphase composites with specific thermal transport properties.

Modeling of cancer photothermal therapy using near‐infrared radiation and functionalized graphene nanosheets

“…The absorbed energy was assumed to be fully converted into heat. In this model, heat transport was modeled by using randomly moving heat walkers, each one carrying the same amount of thermal energy. This approach can be adopted, since the transport of heat in the biological tissue is assumed to occur only by conduction (and not by advection, since there are no flows assumed within and around the cell).…”

“…With the use of local heat agents, heat can be more effectively targeted to cancer cells rather than affect the healthy cells surrounding tumors, taking advantage of the strong absorbance of NIR to local heating agents. In recent years, various nanoparticles have been developed as efficient local heating agents, such as magnetic nanoparticles, gold nanoparticles, carbon nanotubes, and graphene/graphene oxide (GO) nanosheets.…”

Advances in Cancer Therapeutics: Conventional Thermal Therapy to Nanotechnology-Based Photothermal Therapy

“…The NIR graphene exhibits remarkably high photon absorption, which renders it fit for the photothermal therapy. The ability of graphene/graphene oxide nanomaterials to cause local heating makes them a promising candidate for photothermal therapy of tumors [ 123 , 124 , 125 , 126 , 127 , 128 ]. Although graphene and its derivatives have wide applications, still the graphene is not completely biocompatible due to its poor solubility in biological fluids.…”

Review of Graphene in Cathode Materials for Lithium-Ion Batteries

“…The electrical conductivity of graphene mainly depends upon the long-range conjugate network of the graphite crystal lattice. 72,73 The oxides of graphite and graphene are electrical insulating materials because they destroy the sp 2 bonding network. 74 Functionalization in GO destroys the structure of conjugation.…”