46 citations · 201 across the 17 of their papers we have counts for
17 papers
A molecular dynamics study of surface-directed spinodal decomposition on a chemically patterned amorphous substrate
Syed Shuja Hasan Zaidi, Hema Teherpuria, Santosh Mogurampelly +1
We employ a molecular dynamics (MD) study to explore pattern selection in binary fluid mixtures () undergoing surface-directed spinodal decomposition on a chemically patterned…
A hybrid Green-Kubo (hGK) framework for calculating viscosity from short MD simulations
Akash K. Meel, Santosh Mogurampelly
Viscosity calculation from equilibrium molecular dynamics (MD) simulations relies on the traditional Green-Kubo (GK) framework, which integrates the stress autocorrelation function…
Tunable Interfacial Thermal Conductance in Graphene/Germanene van der Waals Heterostructure using an Optimized Interlayer Potential
Sapta Sindhu Paul Chowdhury, Sourav Thapliyal, Bheema Lingam Chittari +1
Accurately modeling interfacial thermal transport in van der Waals heterostructures is challenging due to the limited availability of interlayer interaction potentials. We develop…
Anomalous Temperature Induced Transition and Convergence of Thermal Conductivity in Germanene Monolayer
Sapta Sindhu Paul Chowdhury, Sourav Thapliyal, Santosh Mogurampelly
We report an anomalous temperature-induced transition in thermal conductivity in germanene monolayer around a critical temperature . Equilibrium molecular dy…
Extreme Suppression of Thermal Conductivity in Monolayer Beryllene
Sapta Sindhu Paul Chowdhury, Santosh Mogurampelly
We demonstrate an extreme suppression of thermal conductivity in monolayer beryllene through first-principles solutions of the phonon Boltzmann transport equation. While the fully…
Salt Effects on Ionic Conductivity Mechanisms in Ethylene Carbonate Electrolytes: Interplay of Viscosity and Ion-ion Relaxations
Hema Teherpuria, Sapta Sindhu Paul Chowdhury, Sridhar Kumar Kannam +2
The intricate role of shear viscosity and ion-pair relaxations on ionic conductivity mechanisms and the underlying changes induced by salt concentration () in organic liquid ele…
Ion Transport Mechanisms in Pectin-containing EC-LiTFSI Electrolytes
Sipra Mohapatra, Hema Teherpuria, Sapta Sindhu Paul Chowdhury +4
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and…
Modeling Interlayer Interactions and Phonon Thermal Transport in Silicene Bilayer
Sapta Sindhu Paul Chowdhury, Appalakondaiah Samudrala, Santosh Mogurampelly
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framewor…
Insights into the Structure and Ion Transport of Pectin-[BMIM][PF] Electrolytes
Sipra Mohapatra, Sougata Halder, Sachin R. Chaudhary +2
We investigate the effect of pectin on the structure and ion transport properties of the room-temperature ionic liquid electrolyte 1-n-butyl-3-methylimidazolium hexafluorophosphate…
Effect of Succinonitrile on Ion Transport in PEO-based Lithium Ion Battery Electrolytes
Sipra Mohapatra, Shubham Sharma, Aman Sriperumbuduru +2
We report the ion transport mechanisms in succinonitrile (SN) loaded solid polymer electrolytes containing polyethylene oxide (PEO) and dissolved lithium bis(trifluoromethane)sulph…
What do we know about DNA mechanics so far?
Abhishek Aggarwal, Supriyo Naskar, Anil Kumar Sahoo +3
The DNA molecule, apart from carrying the genetic information, plays a crucial role in a variety of biological processes and find applications in drug design, nanotechnology and na…
Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets
Himanshu Chakraborty, Santosh Mogurampelly, Vivek K. Yadav +2
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonon…
Translational Mobilities of Proteins in Nanochannels: A Coarse-Grained Molecular Dynamics Study
Navaneeth Haridasan, Sridhar Kumar Kannam, Santosh Mogurampelly +1
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities wit…
Overstretching of B-DNA with various pulling protocols: Appearance of structural polymorphism and S-DNA
Ashok Garai, Santosh Mogurampelly, Saientan Bag +1
We report a structural polymorphism of the S-DNA when a canonical B-DNA is stretched under different pulling protocols and provide a fundamental molecular understanding of the DNA…
Dramatic changes in DNA Conductance with stretching: Structural Polymorphism at a critical extension
Saientan Bag, Santosh Mogurampelly, William A Goddard +1
In order to interpret recent experimental studies of the dependence of conductance of ds-DNA as the DNA is pulled from the 3'end1-3'end2 ends, which find a sharp conductance jump f…
Translocation and encapsulation of siRNA inside carbon nanotubes
Santosh Mogurampelly, Prabal K. Maiti
We report spontaneous translocation of small interfering RNA (siRNA) inside carbon nanotubes (CNTs) of various diameters and chirality using all atom molecular dynamics (MD) simula…
Unraveling siRNA Unzipping Kinetics with Graphene
Santosh Mogurampelly, Swati Panigrahi, Dhananjay Bhattacharyya +2
Using all atom molecular dynamics simulations, we report spontaneous unzipping and strong binding of small interfering RNA (siRNA) on graphene. Our dispersion corrected density fun…