Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant-pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Effect of nickel nanofillers on the dielectric and magnetic properties of composites based on rubber in the X-band

Nickel–rubber nanocomposites were synthesized by incorporating ferromagnetic nickel nanoparticles in a natural rubber as well as neoprene rubber matrix. Complex dielectric permittivity and magnetic permeability of these composites were evaluated in the X-band microwave frequencies at room temperature using cavity perturbation technique. The dielectric loss in natural rubber is smaller compared to neoprene rubber. A steady increase in the dielectric permittivity is observed with increase in the content of nickel in both the composites. The magnetic permeability exhibits a steady decrease with increase in frequency and magnetic loss shows a relaxation at 8 GHz. The suitability of these composites as microwave absorbers is modeled based on the reflection loss which is dependant on the real and imaginary components of the complex dielectric permittivity and magnetic permeability.

Effects of MWNT nanofillers on structures and properties of PVA electrospun nanofibres

In this study, we have electrospun poly(vinyl alcohol)(PVA) nanofibres and PVA composite nanofibres containing multi-wall carbon nanotubes (MWNTs) (4.5 wt%), and examined the effect of the carbon nanotubes and the PVA morphology change induced by post-spinning treatments on the tensile properties, surface hydrophilicity and thermal stability of the nanofibres. Through differential scanning calorimetry (DSC) and wide-angle x-ray diffraction (WAXD) characterizations, we have observed that the presence of the carbon nanotubes nucleated crystallization of PVA in the MWNTs/PVA composite nanofibres, and hence considerably improved the fibre tensile strength. Also, the presence of carbon nanotubes in PVA reduced the fibre diameter and the surface hydrophilicity of the nanofibre mat. The MWNTs/PVA composite nanofibres and the neat PVA nanofibres responded differently to post-spinning treatments, such as soaking in methanol and crosslinking with glutaric dialdehyde, with the purpose of increasing PVA crystallinity and establishing a crosslinked PVA network, respectively. The presence of carbon nanotubes reduced the PVA crystallization rate during the methanol treatment, but prevented the decrease of crystallinity induced by the crosslinking reaction. In comparison with the crosslinking reaction, the methanol treatment resulted in better improvement in the fibre tensile strength and less reduction in the tensile strain. In addition, the presence of carbon nanotubes reduced the onset decomposition temperature of the composite nanofibres, but stabilized the thermal degradation for the post-spinning treated nanofibres. The MWNTs/PVA composite nanofibres treated by both methanol and crosslinking reaction gave the largest improvement in the fibre tensile strength, water contact angle and thermal stability.

Epoxy nanocomposites with aligned carbon nanofillers by external electric fields

This paper presents systematic studies on aligning carbon nanofillers in epoxy by external fields, either electric fields or magnetic fields, to create nanocomposites with greatly improved mechanical and electrical properties. Carbon nanofibers (CNFs) and graphene nanoplatelets (GnPs) were observed to align along the field direction in the epoxy resin. Compared to the unmodifed epoxy and those with randomly-oriented carbon nanofillers, the nanocomposites with aligned carbon nanofillers showed significantly higher fracture toughness and electrical conductivity along the direction of the external field. Compared with randomly-oriented nanofillers, aligned GnPs and CNFs produced 40% and 27% improvement in fracture energy at 1.0 wt%, bringing the total increase in fracture energy over the neat polymer to more than 10 times. Several key toughening mechanisms were identified through fractographic analysis, which was used to develop predictive models to quantify the increases in the value of GIc as a result of 1-D and 2D carbon nanofillers. The present findings suggest that aligning carbon nanofillers presents a very promising technique to create multi-scale reinforcement with greatly increased electric conductivity and fracture toughness.

The effect of carbon nanofillers on the performance of electromechanical polyaniline-based composite actuators

Different types of crystalline carbon nanomaterials were used to reinforce polyaniline for use in electromechanical bilayer bending actuators. The objective is to analyze how the different graphitic structures of the nanocarbons affect and improve the in situ polymerized polyaniline composites and their subsequent actuator behavior. The nanocarbons investigated were multiwalled carbon nanotubes, nitrogen-doped carbon nanotubes, helical-ribbon carbon nanofibers and graphene oxide, each one presenting different shape and structural characteristics. Films of nanocarbon-PAni composite were tested in a liquid electrolyte cell system. Experimental design was used to select the type of nanocarbon filler and composite loadings, and yielded a good balance of electromechanical properties. Raman spectroscopy suggests good interaction between PAni and the nanocarbon fillers. Electron microscopy showed that graphene oxide dispersed the best, followed by multiwall carbon nanotubes, while nitrogen-doped nanotube composites showed dispersion problems and thus poor performance. Multiwall carbon nanotube composite actuators showed the best performance based on the combination of bending angle, bending velocity and maximum working cycles, while graphene oxide attained similarly good performance due to its best dispersion. This parallel testing of a broad set of nanocarbon fillers on PAni-composite actuators is unprecedented to the best of our knowledge and shows that the type and properties of the carbon nanomaterial are critical to the performance of electromechanical devices with other conditions remaining equal.

Segmented polyurethane nanocomposites: Impact of controlled particle size nanofillers on the morphological response to uniaxial deformation

A series of TPU nanocomposites were prepared by incorporating organically modified layered silicates with controlled particle size. To our knowledge, this is the first study into the effects of layered silicate diameter in polymer nanocomposites utilizing the same mineral for each size fraction. The tensile properties of these materials were found to be highly dependent upon the size of the layered silicates. A decrease in disk diameter was associated with a sharp upturn in the stress-strain curve and a pronounced increase in tensile strength. Results from SAXS/SANS experiments showed that the layered silicates did not affect the bulk TPU microphase structure and the morphological response of the host TPU to deformation or promote/hinder strain-induced soft segment crystallization. The improved tensile properties of the nanocomposites containing the smaller nanofillers resulted from the layered silicates aligning in the direction of strain and interacting with the TPU sequences via secondary bonding. This phenomenon contributes predominantly above 400% strain once the microdomain architecture has largely been disassembled. Large tactoids that are unable to align in the strain direction lead to concentrated tensile stresses between the polymer and filler, instead of desirable shear stresses, resulting in void formation and reduced tensile properties. In severe cases, such as that observed for the composite containing the largest silicate, these voids manifest visually as stress whitening.

Ultrasensitive strain sensors made from metal-coated carbon nanofiller/epoxy composites

A set of resistance-type strain sensors has been fabricated from metal-coated carbon nanofiller (CNF)/epoxy composites. Two nanofillers, i.e., multi-walled carbon nanotubes and vapor growth carbon fibers (VGCFs) with nickel, copper and silver coatings were used. The ultrahigh strain sensitivity was observed in these novel sensors as compared to the sensors made from the CNFs without metal-coating, and conventional strain gauges. In terms of gauge factor, the sensor made of VGCFs with silver coating is estimated to be 155, which is around 80 times higher than that in a metal-foil strain gauge. The possible mechanism responsible for the high sensitivity and its dependence with the networks of the CNFs with and without metal-coating and the geometries of the CNFs were thoroughly investigated.

Characteristics of epoxy resin/SiO2 nanocomposite insulation : effects of plasma surface treatment on the nanoparticles

The present study compares the effects of two different material processing techniques on modifying hydrophilic SiO2 nanoparticles. In one method, the nanoparticles undergo plasma treatment by using a custom-developed atmospheric-pressure non-equilibrium plasma reactor. With the other method, they undergo chemical treatment which grafts silane groups onto their surface and turns them into hydrophobic. The treated nanoparticles are then used to synthesize epoxy resin-based nanocomposites for electrical insulation applications. Their characteristics are investigated and compared with the pure epoxy resin and nanocomposite fabricated with unmodified nanofillers counterparts. The dispersion features of the nanoparticles in the epoxy resin matrix are examined through scanning electron microscopy (SEM) images. All samples show evidence that the agglomerations are smaller than 30 nm in their diameters. This indicates good dispersion uniformity. The Weibull plot of breakdown strength and the recorded partial discharge (PD) events of the epoxy resin/plasma-treated hydrophilic SiO2 nanocomposite (ER/PTI) suggest that the plasma-treated specimen yields higher breakdown strength and lower PD magnitude as compared to the untreated ones. In contrast, surprisingly, lower breakdown strength is found for the nanocomposite made by the chemically treated hydrophobic particles, whereas the PD magnitude and PD numbers remain at a similar level as the plasma-treated ones.

Studies on the Tracking and Erosion Resistance of RTV Silicone Rubber Nanocomposite

One of the problems associated with outdoor polymeric insulators is tracking and erosion of the weathershed which can directly influence the reliability of the power system. Flame retardants are added to the base material to enhance its tracking and erosion resistance. Hydroxide fillers are regarded as the best flame retardants. This paper deals with studies related to nano - sized magnesium dihydroxide (MDH) and micron-sized Alumina Trihydrate (ATH) fillers as flame retardants in RTV silicone rubber. Tracking and erosion resistance studies were carried out on MDH and ATH silicone rubber composites using an inclined plane tracking and erosion (IPT) resistance tester. The MDH filled (5% by wt) composites performed much better than ATH composites in terms of eroded mass, depth of erosion, width and length of erosion. The eroded mass of MDH composite is 49.8 % that of ATH composite which can be attributed to high surface area and higher thermal stability of MDH nanofillers.

Partial Discharge Resistant Characteristics of Epoxy Nanocomposites

Epoxy nanocomposite samples with a good dispersion of alumina nanoparticles in epoxy matrix were prepared and experiments were performed to measure their partial discharge resistant characteristics. Epoxy alumina nanocomposites with 0.1, 1, 5, 10 and 15 wt% nanofillers were prepared in the laboratory and partial discharge (PD) experiments were conducted at a voltage of 10 kV for different durations using IEC (b) type electrodes. The degradation of the sample surfaces were analyzed using SEM techniques, surface profile studies, FTIR spectroscopy as well as PD studies. An attempt was made to understand the interaction dynamics between the nanoparticle and the epoxy chain by measuring the glass transition temperature of the nanocomposites. The partial discharge resistance obtained for the nanocomposites are compared with those of unfilled epoxy and epoxy microcomposites. It was observed that even with 0.1 wt% of nanofiller added to the epoxy matrix, the partial discharge resistance to degradation gets improved considerably. It was also observed that the inter particle distance has a significant effect on the discharge resistance to degradation. The improvement in the degradation resistance is attributed to the interactions between the nanoparticle and the epoxy chain. A possible mechanism for the surface degradation of nanocomposites has been proposed.

Antimicrobial and conducting polymer substrate derived from hybrid structures of silver nanoparticles and multiwall carbon nanotubes

Hybrid nanocomposites of polycaprolactone (PCL) with multiwall carbon nanotubes (MWNTs) and silver nanoparticles (nAg) were prepared by melt mixing. Synergetic effect of the two nanofillers (MWNT and nAg) in PCL matrix was evaluated for dielectric and antibacterial properties. Dielectric results showed that the addition of nAg as filler in PCL matrix (PCL/nAg) had no effect on conductivity, whereas addition of MWNT in PCL matrix (PCL/MWNT) caused a sharp increase in conductivity of PCL. Interestingly, the hybrid nanocomposite (PCL/MWNT/nAg) incorporating MWNT and nAg also exhibited high electrical conductivity. The hybrid composite was found to have antibacterial property similar to that of PCL/nAg composite for lower loading of nAg. This study demonstrates that the synergetic interaction of the nanofillers in the hybrid nanocomposite improves both electrical conductivity and antibacterial properties of PCL.

Synthesis and characterization of polyethylene/clay-silica nanocomposites: A montmorillonite/silica-hybrid-supported catalyst and in situ polymerization

A novel approach to the preparation of polyethylene (PE) nanocomposites, with montmorillonite/silica hybrid (MT-Si) supported catalyst, was developed. MT-Si was prepared by depositing silica nanoparticles between galleries of the MT. A common zirconocene catalyst [bis(cyclopentadienyl)zirconium dichloride/methylaluminoxane] was fixed on the MT-Si surface by a simple method. After ethylene polymerization, two classes of nanofillers (clay layers and silica nanoparticles) were dispersed concurrently in the PE matrix and PE/clay-silica nanocomposites were obtained. Exfoliation of the clay layers and dispersion of the silica nanoparticles were examined with transmission electron microscopy. Physical properties of the nanocomposites were characterized by tensile tests, dynamic mechanical analysis, and DSC. The nanocomposites with a low nanofiller loading (<10 wt %) exhibited good mechanical properties. The nanocomposite powder produced with the supported catalyst had a granular morphology and a high bulk density, typical of a heterogeneous catalyst system.