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.

FRP-Confined Clay Brick Masonry Assemblages under Axial Compression: Experimental and Analytical Investigations

Unreinforced masonry (URM) structures that are in need of repair and rehabilitation constitute a significant portion of building stock worldwide. The successful application of fiber-reinforced polymers (FRP) for repair and retrofitting of reinforced-concrete (RC) structures has opened new avenues for strengthening URM structures with FRP materials. The present study analyzes the behavior of FRP-confined masonry prisms under monotonic axial compression. Masonry comprising of burnt clay bricks and cement-sand mortar (generally adopted in the Indian subcontinent) having E-b/E-m ratio less than one is employed in the study. The parameters considered in the study are, (1) masonry bonding pattern, (2) inclination of loading axis to the bed joint, (3) type of FRP (carbon FRP or glass FRP), and (4) grade of FRP fabric. The performance of FRP-confined masonry prisms is compared with unconfined masonry prisms in terms of compressive strength, modulus of elasticity and stress-strain response. The results showed an enhancement in compressive strength, modulus of elasticity, strain at peak stress, and ultimate strain for FRP-confined masonry prisms. The FRP confinement of masonry resulted in reducing the influence of the inclination of the loading axis to the bed joint on the compressive strength and failure pattern. Various analytical models available in the literature for the prediction of compressive strength of FRP-confined masonry are assessed. New coefficients are generated for the analytical model by appending experimental results of the current study with data available in the literature. (C) 2014 American Society of Civil Engineers.

Synergistic effect of polymorphism, substrate conductivity and electric field stimulation towards enhancing muscle cell growth in vitro

Poly(vinylidene difluoride), a well-known candidate for artificial muscle patch applications is a semi-crystalline polymer with a host of attributes such as piezo- and pyroelectricity, polymorphism along with low dielectric constant and stiffness. The present work explores the unique interplay among the factors (conductivity, polymorphism and electrical stimulation) towards cell proliferation on poly(vinylidene difluoride) (PVDF)-based composites. In this regard, multi-walled carbon nanotubes (MWNTs) are introduced in the PVDF matrix (limited to 2%) through melt mixing to increase the conductivity of PVDF. The addition of MWNTs also led to an increase in the fraction of piezoelectric beta-phase, tensile strength and modulus. The melting and crystallization behaviour of PVDF-MWNT together with FT-IR confirms that the crystallization is found to be aided by the presence of MWNT. The conducting PVDF-MWNTs are used as substrates for the growth of C2C12 mouse myoblast cells and electrical stimulation with a range of field strengths (0-2 V cm(-1)) is intermittently delivered to the cells in culture. The cell viability results suggest that metabolically active cell numbers can statistically increase with electric stimulation up to 1 V cm(-1), only on the PVDF + 2% MWNT. Summarising, the current study highlights the importance of biophysical cues on cellular function at the cell-substrate interface. This study further opens up new avenues in designing conducting substrates, that can be utilized for enhancing cell viability and proliferation and also reconfirms the lack of toxicity of MWNTs, when added in a tailored manner.