Tohoku University · Engineering
Professor Surya Velappa Jayaraman's research lab specializes in computational materials science with a focus on designing advanced nanomaterials for environmental and biomedical sensing applications. The lab investigates two-dimensional MXenes, graphene-based nanomaterials, and functionalized ionic liquids to understand their electronic, structural, and solvation properties at the atomic level. Key research directions include the development of highly sensitive volatile organic compound (VOC) sensors, hydrogen storage materials, and task-specific ionic liquids for selective molecular recognition. The lab employs first-principles density functional theory (DFT) and molecular dynamics simulations to guide experimental design and predict material behavior under real-world conditions.
Figures are computed from collected data and may differ slightly.
Volatile organic compounds (VOCs), namely, acetone, ethanol, acetonitrile, 2-propanol, isoprene, and toluene exhaled in human breath act as potential biomarkers for the identification of certain physiological disorders. This work investigates the sensing capability of two-dimensional Sc2CO2 MXene nanosheets toward these VOCs using first-principles density functional theory calculations. Since carbon dioxide and water vapor persist in the exhaled breath, their interaction with Sc2CO2 as interfere
Based on first-principles study, tuning of electronic structure of graphene is reported. The emergence of band gap in this semimetal can be accomplished through different mechanisms. In this study, we have reported on the band gap modulations in graphene through chemical functionalization with oxygen, under the application of external stress, and through the creation of vacancies. Our study suggests that all these mechanisms alter either electronic properties or both structural and electronic pr
The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2]
Two newly synthesized π-conjugated molecules L1 and L2 self-assemble into various superstructures with tunable multiple luminescent colours, exhibiting promising potential to develop simple and efficient VOC sensors.
Abstract In this paper, we have analyzed the intermolecular interactions between H 2 and single walled carbon nanotube (SWCNT)–hydride complexes and project their capability as a practicable hydrogen storage medium (HSM). In this respect, we have investigated the type of interactions namely van der Waals, electrostatic, and orbital interactions to understand the molecular hydrogen binding affinity of various systems. We found that the charge transfer effects coupled with induced electrostatic in
Porphyrins and phthalocyanines based sensors for selective detection of VOCs in and around us.
In this work, we have employed density functional theory calculations and ab initio molecular dynamics (AIMD) simulations to identify suitable ionic liquids (ILs) as better electrolytes for rechargeable lithium (Li+), sodium (Na+), potassium (K+), magnesium (Mg2+), and aluminum (Al3+) ion batteries. We have considered 12 different ILs which include imidazolium, pyridinium, pyrrolidinium, piperidinium cations, and [BF4], [Cl], [DCA], [FSI], and [TFSI] anions for the calculations. Interaction stud
Open papers in the app to read, cite, and organize with AI.
