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Ion transport mechanism in janus MoSSe and graphene sub-nanometer pore membrane
Ion transport mechanism in janus MoSSe and graphene sub-nanometer pore membrane
Developed computational models for sub-nm 2D pore membranes to characterize their ion translocation dynamics
Conducted free energy calculations with WHAM analysis to model ion-membrane interactions to quantify ion transport barriers and assess energy landscapes, providing insights into ion transport mechanisms
Analyzed ion translocation statistics to validate developed ion transport mechanism models
Outcome: Provided insights into ion transport mechanisms in novel 2D sub-nm pores, with implications for nanofluidic systems, filtration technologies and energy harvesting systems.
Algorithm development to detect RNA tails on dsDNA using MoS2 nanopore
Algorithm development to detect RNA tails on dsDNA using MoS2 nanopore
Designed and simulated dsDNA-RNA hybrid structures using MD for DNA-based data storge applications
Developed and optimized predictive algorithms to differentiate RNA tail lengths, achieving 40% higher accuracy through feature extraction, anomaly detection, and signal quantization
Performed velocity profiling and translocation kinetics analysis to quantify biomolecule transport dynamics
Evaluated algorithm’s robustness and sensitivity across multiple design parameters for optimal performance
Outcome: Developed a scalable and robust computational framework for integrating MoS2 nanopore-based sensors, enabling real-time signal processing for decoding DNA-based data storage.
Multi-layered nanopores of MoS2 and h-BN for biomolecule detection
Multi-layered nanopores of MoS2 and h-BN for biomolecule detection
Modeled and simulated stacked layers of MoS2 and h-BN superlattice architectures using MD to demonstrate reduction in conformational changes of ssDNA homopolymers during translocation
Performed statistical analysis and analyzed membrane-biomolecule interaction energies to explain motion quenching of biomolecules for improved sensor performance
Applied Fourier transform, Hilbert vibrational decomposition, signal filtering, and spectral analysis to demonstrate reduction in low-frequency noise by 51%
Outcome: Improved homopolymers detection accuracy in solid-state nanopores through motion quenching.
Electronic and optical modeling of novel 2D nanomaterials
Electronic and optical modeling of novel 2D nanomaterials
Designed and simulated computational models of novel 2D materials (GeSe, SnS, and stanene-silicene heterobilayer) using Density Functional Theory (DFT) to investigate their electronic structure, adsorption characteristics, and charge transfer properties relevant to biosensing and molecular interface applications
Evaluated stability of structures by calculating binding energies, charge redistribution, and defect formation energies
Investigated strain engineering and doping effects in nanomaterials demonstrating tunable bandgaps, spin polarization, and orientation-dependent electronic transitions in low-dimensional materials
Calculated modulation in electronic properties (band gap, density of states, effective mass, etc.) and optical properties (optical absorption coefficient) for advancing understanding in novel 2D material design
Outcome: Designed next-generation nanomaterials with tunable electronic, spintronic and optoelectronic properties, enabling advancements in functional device applications.
Paper Links:
Doped GeSe Monolayer (Nanotechnology)
Silicene Bilayers & hetero-bilayers (Mat. Sci. in Semiconductor Processing)
GeSe-SnS Hetero-bilayer (Jour. of Electronic Materials)
SnS Monolayer (ICECE 2018)
Timeline : 2017-21
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