Rajat Srivastava

Università del Salento | Unisalento · Department of Engineering for Innovation

The development of nanocomposites relies on structure–property relations, which necessitate multiscale modeling approaches. This study presents a modeling framework that exploits mesoscopic models to predict the thermal and mechanical properties of nanocomposites starting from their molecular structure. In detail, mesoscopic models of polypropylene...

This research addresses the need for a multiscale model for the determination of the thermophysical properties of nanofiller-enhanced thermoset polymer composites. Specifically, we analyzed the thermophysical properties of an epoxy resin containing bisphenol-A diglyceryl ether (DGEBA) as an epoxy monomer and dicyandiamide (DICY) and diethylene tria...

Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging/discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most important performance-related characteristics of a supercapacitor’s electrode. In the current study, Machine Learnin...

The increasing population of space debris, also known as space junk, presents a significant challenge for all space economic activities, including those involving human-onboard spacecraft, due to the rising collision threats. Therefore, there is an urgent need for detecting and removing these debris. Numerous scientific investigations have focused...

The development of nanocomposites relies on structure-property relations, which necessitate multiscale modeling approaches. This study presents a modelling framework based on mesoscopic models to predict the thermal and mechanical properties of nanocomposites starting from their molecular structure. Mesoscopic models of polypropylene (PP) and graph...

With an ever-increasing population, the water crisis is increasing day by day due to limited water resources. Even with limited resources, water pollution aggravates this situation even more. Treatment of polluted water is one of the key areas of focus to make it reusable. Heavy metal treatment of contaminated water is being pursued with various te...

Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging/discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most important performance-related characteristics of a supercapacitor's electrode. In the current study, Machine Learnin...

Carbon nanotubes/epoxy composites are increasingly employed in several industrial fields, because of the enhanced material properties provided by the nanofillers. In particular, the thermal conductivity of these nanocomposites is determined by heat transfer mechanisms occurring over multiple scales, thus causing a complex relation between effective...

Because of their high thermal conductivity, graphene nanoribbons (GNRs) can be employed as fillers to enhance the thermal transfer properties of composite materials, such as polymer-based ones. However, when the filler loading is higher than the geometric percolation threshold, the interfacial thermal resistance between adjacent GNRs may significan...

The presence of high concentration of arsenic in conventional water sources can cause serious health and environmental hazards. An urgent need is to find an efficient adsorbent for the removal of arsenic ions (As ) from contaminated water. In the present study, molecular dynamics simulation is used to understand the adsorption behaviour of As on he...

The effects of the electric field on the vapor–liquid equilibria of methanol and ethanol confined in a graphitic slit pore of width 4 nm using molecular dynamics simulations are reported. The vapor–liquid critical temperature of methanol gets suppressed under confinement. The external electrical field further decreases the critical temperature with...

We examined the influence of external electric field on the vapor–liquid coexistence curve and on structural properties of TIP4P/2005 water confined in hydrophobic and hydrophilic pores using all-atom molecular dynamics simulations. While the electric field increases the critical temperature of bulk water, the effect is contrary on the confined wat...

We report all-atom molecular dynamics simulations of water confined in graphite and mica slit pores of variable size ranging from 10 to 60 angstrom. For each pore size, we demonstrate that the confinement not only reduces the critical temperature of the water but also introduces inhomogeneity in the system that, in turn, results in different vapor...

The hydrodynamic equations of the Enskog theory for inelastic hard spheres is considered as a model for rapid flow granular fluids at finite densities. A detailed analysis of the shear viscosity of the granular fluid has been done using homogenous cooling state (HCS) and uniform shear flow (USF) models. It is found that shear viscosity is sensitive...

Shear viscosity ηshear and diffusion coefficient D for a classical fluid are investigated for two- and three-body intermolecular forces for a square-well fluid based on the time correlation function described by Smoluchowski equations. Square-well fluid has two important parameters well-width and well-depth. We have investigated the influence of tw...

Formula for the shear viscosity of square well fluids has been proposed through the modified pair correlation function in hard sphere system. The results are compared with the expression derived by Nigra and Evans [J Chem Phys, 122 (2005) 244508] for square well potential and with those derived from the diffusion coefficient of L-J potential by emp...

Diffusion coefficient and shear viscosity are calculated for fluids containing molecules modelled as chains of tangent hard spheres. A formula for the Stokes–Einstein relation is proposed for hard chain fluids to calculate the shear viscosity from the diffusion coefficient. The numerical results show a good agreement between theoretical values and...

The Stokes−Einstein relation, relating the self-diffusion coefficient D to the shear viscosity η (D = kBT/2πησ), is tested for two- and three-dimensional fluids. The influence of attractive potential and temperature on the validity of the Stokes−Einstein relation by employing square-well potential is analyzed. A breakdown of the Stokes−Einstein rel...

The analytical forms of the time correlation functions of the transport coefficients in Green–Kubo formulas have been analyzed to determine the dependence of the shear viscosity, longitudinal viscosity and thermal conductivity on the excess entropy for a hard sphere system. Thus the scaling laws between the transport coefficients and the excess ent...

We analyze the analytical form of the velocity time correlation function of a hard sphere system obtained by employing generalized Langevin equation for a square-well fluid. The self-diffusion coefficient and shear viscosity have been calculated using this analytical form of velocity tcf for a square-well fluid. The addition of an attractive square...

Self-diffusion coefficients for a dense fluid of particles interacting with a square-well potential employing high temperature approximation have been described. Further, the dependence of the diffusion coefficient and shear viscosity on the excess entropy have been analyzed for a square-well potential. Hence, scaling laws of diffusion coefficients...

The specific heat (Cp) of linear tangent hard sphere chains of varying length is determined by employing Wertheim's first order perturbation theory. It is shown that the equation of state obtained by Wertheim's first order perturbation theory predicts the same values of specific heat as those obtained through the equation of state obtained by Monte...

A simple analytical expression of the mean spherical solution (Mean spherical approximation - high temperature expansion) to the Ornstien-Zernike equation for repulsive hard core Yukawa fluid is examined. The thermodynamic and structural properties of purely repulsive hard-core Yukawa particles in the fluid state are determined by employing this mo...