Tohoku University · 공학
Surya Velappa Jayaraman 교수의 연구실은 주로 나노소재 기반의 센서 및 에너지 저장 소재 개발에 초점을 맞추고 있습니다. 특히 이산화탄소, 수증기 등 기질에 영향을 미치는 요소를 고려한 바이오마커로 활용 가능한 유기화합물(VOCs)의 정밀 감지 기술을 전자구조 계산과 분자역학 시뮬레이션을 기반으로 연구하고 있습니다. 또한 그래핀, MXene, 희토류 이온 액체, 페로포르피린 유사 분자 등 다양한 나노소재의 전자적 특성 조절과 그 응용 가능성을 탐색하고 있습니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
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
