A5056826792- Graphene research and applications
- Thermal properties of materials
- Advanced Battery Materials and Technologies
- Topological Materials and Phenomena
- Advancements in Battery Materials
- Advanced Thermoelectric Materials and Devices
- 2D Materials and Applications
- Quantum and electron transport phenomena
- Solid-state spectroscopy and crystallography
- Advanced Physical and Chemical Molecular Interactions
- Electrostatics and Colloid Interactions
- Advanced Battery Technologies Research
- Supercapacitor Materials and Fabrication
- Carbon Nanotubes in Composites
- Membrane-based Ion Separation Techniques
- Spectroscopy and Quantum Chemical Studies
Indian Institute of Technology Jodhpur
2023-2024
Tezpur University
2019
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class solid polymer electrolytes that contain biodegradable mechanically stable biopolymer pectin.
We report on first-principle calculations magnetic proximity effect in a van der Waals heterostructure formed by graphene monolayer induced its interaction with two-dimensional (2D) ferromagnet (chromium tribromide, CrBr3). observe that the arising from spin-dependent interlayer coupling depends sensitively electronic configuration. The results spin polarization of orbital up to 63.6 %, together miniband splitting band gap about 73.4 meV and 8% enhancement moment (3.47${\mu}$B/cell)...
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms the underlying changes induced by salt concentration ($c$) in organic liquid electrolytes remain poorly understood despite their widespread technological importance. Using molecular dynamics simulations employing nonpolarizable force fields for $c$ ranging between 10$^{-3}$ to 101 M, we show that low high regimes EC-LiTFSI are distinctly characterized $\eta\sim\tau_c^{1/2}$ $\eta\sim\tau_c^{1}$,...
We develop an accurate interlayer pairwise potential derived from the ab initio calculations and investigate thermal transport of silicene bilayers within framework equilibrium molecular dynamics simulations. The electronic properties are found to be sensitive temperature with opening band gap in $\mathrm{\ensuremath{\Gamma}}\ensuremath{\rightarrow}M$ direction. calculated phonon conductivity bilayer is surprisingly higher than that monolayer silicene, contrary trends reported for other...
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class solid polymer electrolytes that contain biodegradable mechanically stable biopolymer pectin. We simulate highly conducting ethylene carbonate (EC) as solvent for lithium-trifluoromethanesulfonimide (LiTFSI) salt containing different weight percentages Our simulations reveal pectin chains reduce coordination numbers lithium ions around counterions (and vice-versa) because...
We compute the thermal conductivity of monolayer beryllene using linearized phonon Boltzmann transport equation with interatomic force constants obtained from \textit{ab-initio} calculations. Monolayer exhibits an impressive 270 W/m$\cdot$K at room temperature, exceeding that bulk beryllium by over 100%. Our study reveals a remarkable temperature-dependent behavior: $\kappa \sim T^{-2}$ low temperatures, attributed to higher normal phonon-phonon scatterings, and T^{-1}$ high due Umklapp...
We report an anomalous temperature-induced transition in thermal conductivity germanene monolayer around a critical temperature $T_c = 350 \, \text{K}$. Equilibrium molecular dynamics simulations reveal from $\kappa \sim T^{-2}$ scaling below $T_c$ to T^{-1/2}$ above, contrasting with conventional T^{-1}$ behavior. This correlates long-scale characteristics timescale $\tau_2$ obtained double exponential fitting of heat current autocorrelation function. Phonon mode analysis using normal...
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate thermal transport of silicene bilayers within framework equilibrium molecular dynamics simulations. The electronic properties are found to be sensitive temperature with opening band gap in $\Gamma$$\rightarrow$M direction. calculated phonon conductivity bilayer is surprisingly higher than that monolayer silicene, contrary trends reported for other classes 2D materials like...