Modulating Electrochemical Energy Storage Properties of Cassava Peel-Derived Carbon Dots Via Solvent Engineering
carbon dots; compositional engineering; electrochemical properties; energy storage mechanism; solvent engineering
Despite their small size, constrained within a few nanometers, Carbon dots, the tiny 0D materials, have the potential to revolutionize the realm of materials, design, and technology. The elemental composition of carbon dots, more specifically, the non-carbon elements forming functional groups, has crucial roles in determining the structure and properties, opening a wide scope for tailoring through compositional engineering. In this work, tuned carbon dots derived from waste Cassava peel, synthesized by applying solvent engineering strategy in facile single-step microwave-assisted solvothermal treatment, are reported. The proportion of charge accumulation mechanisms is found to be highly dependent on the elemental composition of oxygen and nitrogen in the carbon dots, evidencing the pivotal role of functional groups. Among the carbon dots synthesized using three different solvents. Ethylenediamine based ones show highest energy storage capability (114.57Fg?1 at 0.1Ag?1) owing to nitrogen-oxygen co-functionalization. Though these carbon dots have low storage capabilities as such, they have potential prospects to be incorporated into electrode materials to tune charge storage mechanisms desirably, often with the added advantage of enhanced stability and performance. Additionally, the redox properties exhibited by the tuned samples give promising prospects toward applications like electrochemical sensing and electrolyte engineering for energy storage. 2025 Wiley-VCH GmbH.
Advanced Sustainable Systems;Volume;9;Issue;10;Article No.;e00325;
Restricted Access; Hardcopy may be available in the library
https://doi.org/10.1002/adsu.202500325 https://www.scopus.com/pages/publications/105011838992?origin=resultslist
George J., Department ofPhysics andElectronics, Christ (Deemed To Be University), Bangalore, 560029, India; Balachandran M., Department ofPhysics andElectronics, Christ (Deemed To Be University), Bangalore, 560029, India
MOF derived cobalt-phospho-boride for rapid hydrogen generation via NaBH4 hydrolysis
Hydrogen generation; Hydrolysis of NaBH4; Metal-organic framework; Transition metal phospho-borides
Developing effective transition metal catalysts that can replace precious metal-based catalysts for hydrogen generation from the hydrolysis of chemical hydride has attracted extensive interest. This study focuses on synthesizing cobalt phospho-boride (CoPB) within a metal-organic framework (MOF) framework using hydrothermal and chemical reduction methodologies. Incorporating boron and phosphorous into Co-MOF enhances the hydrogen generation rate, reaching 1.8 L/min/g and 3.6 L/min/g for CoB-MOF and CoPB-MOF, respectively, during NaBH4 hydrolysis. Along with the nanostructured morphology of MOF, the electron modulation around Co-sites due to the presence of P and B creates a synergic effect to produce this high H2 generation rate and very low activation energy of 20.7 kJ/mol. The kinetic studies on NaBH4 hydrolysis reaction revealed zero-order kinetics with respect to NaBH4 concentration for CoPB-MOF, where porous morphology renders facile movement of BH4? ions to the active sites. The heat treatment at 773 K in the N2 atmosphere did not show any significant fall in the activity of CoPB-MOF, thus showcasing its robust nature. Moreover, the present catalyst also displayed recycling behavior with no signs of deactivation. 2024 Hydrogen Energy Publications LLC
Abraham A.; Silviya R.; Patel R.; Patel N.; Fernandes R.
International Journal of Hydrogen Energy, Vol-77, pp. 1245-1253.
https://doi.org/10.1016/j.ijhydene.2024.06.247 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85196516475&doi=10.1016%2fj.ijhydene.2024.06.247&partnerID=40&md5=5050b01c79dc3666d3de39dba2a80760
Abraham A., Department of Physics and Electronics, CHRIST University, Bengaluru, 560029, India; Silviya R., Department of Physics and Electronics, CHRIST University, Bengaluru, 560029, India; Patel R., Department of Physics and Electronics, CHRIST University, Bengaluru, 560029, India; Patel N., Department of Physics and Electronics, CHRIST University, Bengaluru, 560029, India; Fernandes R., Department of Physics and Electronics, CHRIST University, Bengaluru, 560029, India
Moisture-Sensitive Fe2O3 Nanoparticle-Based Magnetic Soft Actuators
DFT; flexible actuator; moisture; soft magnetic actuators; soft robotics
Multifunctional soft robots are emerging as a new-generation intelligent device for challenging environments. To meet the requirements of smart applications and soft robotics, developing a soft actuator capable of multiple functions and mechanical deformation is essential. In this study, we designed a free-standing magnetic soft actuator constructed from iron oxide (Fe2O3) nanoparticles and poly(vinyl alcohol) (PVA), that responds to both moisture and magnetic fields. We used computational modeling (density functional theory and ab initio molecular dynamics) to explain the experimental findings demonstrating the deformation and high-bending angle (?150), which is about twice as large under combined moisture and magnetic field exposure compared to their individual effect. Additionally, a flower-shaped soft robot was designed by using the continuous bending deformation of the actuator in response to moisture changes, performing directional bending in an ambient environment. These findings demonstrate the materials sensitivity to moisture and magnetic fields, opening up new possibilities for designing responsive structures in the smart device industry. 2024 American Chemical Society.
Narendhiran S.; Meher S.; Midya S.; Mishra S.; Prusti S.P.; Balachandran M.; Singh A.K.; Kumbhakar P.
ACS Applied Nano Materials, Vol-7, No. 17, pp. 21200-21208.
https://doi.org/10.1021/acsanm.4c04627 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85202751803&doi=10.1021%2facsanm.4c04627&partnerID=40&md5=e2c5de6cc7174167224d32a6959f98d0
Narendhiran S., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore, 560029, India; Meher S., Materials Research Centre, Indian Institute of Science, Karnataka, Bangalore, 560012, India; Midya S., Materials Research Centre, Indian Institute of Science, Karnataka, Bangalore, 560012, India; Mishra S., Materials Research Centre, Indian Institute of Science, Karnataka, Bangalore, 560012, India; Prusti S.P., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore, 560029, India; Balachandran M., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore, 560029, India; Singh A.K., Materials Research Centre, Indian Institute of Science, Karnataka, Bangalore, 560012, India; Kumbhakar P., Department of Physics and Electronics, CHRIST (Deemed to be University), Bangalore, 560029, India
Molecular and electronic structure of 5-coordinated [Fe(CO)?(X?)] complexes: A quantum chemical study
Quantum mechanical DFT calculations were performed on Fe(CO)5 and for the axial and equatorial isomers of 5-coordinated [Fe(CO)4(X2)] (where X = N, P, As, and Sb) complexes. The equatorially substituted complexes of 5-coordinated [Fe(CO)4(X2)] are more stable than the axially substituted complexes, as seen from their energy values. These complexes were further studied to understand their bonding nature using results from Natural population analysis (NPA) and energy decomposition analysis (EDA) calculations. The Wiberg bond indices (WBI) analysis provides the bond index of the bond between Fe and X2. The Frontier molecular orbital (FMO) studies show these complexes have a HOMO-LUMO energy gap in the values ranging from 1.99 to 5.04 eV, which is less than that of [Fe(CO)5]. From the Natural bond order (NBO) analysis, the contribution of the X?-atom is smaller in the ? bond formation compared to X? in P2, As2, and Sb2. Similar contributions are seen with the carbonyl group (in the Fe[sbnd]C bond), although the contribution of the carbon atom is larger than that of the X atom. 2025 Elsevier B.V.
Vishwanath, Murugiah; Rajaram, Rajendran; Thomas, Jisha Mary; Nandhakumar, Velankanni; Christopher Jeyakumar, Thayalaraj
Inorganica Chimica Acta;Volume;588;Issue;;Article No.;122879;
https://doi.org/10.1016/j.ica.2025.122879 https://www.scopus.com/pages/publications/105014164812?origin=resultslist
Vishwanath M., PG and Research Department of Chemistry, The American College (Autonomous), Tamil Nadu, Madurai, 625002, India; Rajaram R., Department of Chemistry, Madanapalle Institute of Technology & Science, Angallu (V), Andhra Pradesh, Madanapalle, 517325, India; Thomas J.M., Department of Chemistry, CHRIST University, Karnataka, Bengaluru, 560029, India; Nandhakumar V., Department of Biomaterials (Prosthodontics), Saveetha Dental College and Hospitals, Tamil Nadu, Chennai, 600077, India; Christopher Jeyakumar T., PG and Research Department of Chemistry, The American College (Autonomous), Tamil Nadu, Madurai, 625002, India
Molecular architecture of PANI/V2O5/MnO2 composite designed for hydrogen evolution reaction
Energy production; HER; PANI/V2O5/MnO2 ; Polyaniline composites; Water splitting
An ever increasing demand for energy has mandated scientists towards exploring innovative and environmentally friendly energy production techniques that can meet the needs of human beings and the world at large. Among the various techniques, hydrogen evolution reaction (HER) is a cost-effective and efficient method that produces hydrogen, a better fuel, for meeting our energy requirements. The large surface area, good redox capacity, high electroactivity, and tunable bandgap of polyaniline (PANI) makes it a preferred candidate for various energy-related applications. Incorporating mixed metal oxides into a polymer enhances its catalytic activities and can be used as an electrocatalyst for HER. In situ chemical oxidative polymerization method has been carried out to synthesize PANI/V2O5/MnO2 composite. The characterization studies of PANI/V2O5/MnO2 composite are done using XRD, FT-IR, BET, XPS, and FE-SEM analysis. The PANI/V2O5/MnO2 composite is used for linear sweep voltammetry studies and shows that it acts as an efficient electrocatalyst which gives an overpotential of 130 mV at 10 mA/cm2. The high electrocatalytic activity of the composite is due to the better surface phenomenon that is enhanced by the high porosity and surface area. The electrochemical impedance spectroscopy also shows lower charge transfer resistance for the PANI/V2O5/MnO2, confirming its excellent electroactivity. 90% of the current density is retained even after 7200 seconds, validating its stability. 2023 Elsevier B.V.
Varghese A.; Devi K R S.; Pinheiro D.; Mohan M.K.
https://doi.org/10.1016/j.surfin.2023.103221 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85166288515&doi=10.1016%2fj.surfin.2023.103221&partnerID=40&md5=58b25b10df81f15822d96a2d277c0d54
Varghese A., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, 560029, India; Devi K R S., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, 560029, India; Pinheiro D., Department of Chemistry, CHRIST (Deemed to be University), Karnataka, Bengaluru, 560029, India; Mohan M.K., Department of Sciences and Humanities, School of Engineering and Technology, CHRIST (Deemed to be University), Kumbalagodu, Mysore Road, Bangalore, 560074, India
Molecular detection of Kudoa septempunctata (Myxozoa: Multivalvulida) in sea water and marine invertebrates
Kudoa septempunctata; Myxozoa; Naineris laevigata; Olive flounder; Paralichthys olivaceus
The exportation of cultured olive flounder (Paralichthys olivaceus) in Korea has been recently decreasing due to the infections with a myxozoan parasite Kudoa septempunctata, and there is a strong demand for strict food safety management because the food poisoning associated with consumption of raw olive flounder harbouring K. septempunctata has been frequently reported in Japan. The life cycle and infection dynamics of K. septempunctata in aquatic environment are currently unknown, which hamper establishment of effective control methods. We investigated sea water and marine invertebrates collected from olive flounder farms for detecting K. septempunctata by DNA-based analysis, to elucidate infection dynamics of K. septempunctata in aquaculture farms. In addition, live marine polychaetes were collected and maintained in well plates to find any possible actinosporean state of K. septempunctata. The level of K. septempunctata DNA in rearing water fluctuated during the sampling period but the DNA was not detected in summer (June-July in farm A and August in farm B). K. septempunctata DNA was also detected in the polychaetes Naineris laevigata intestinal samples, showing decreased pattern of 40 to 0%. No actinosporean stage of K. septempunctata was observed in the polychaetes by microscopy. The absence of K. septempunctata DNA in rearing water of fish farm and the polychaetes N. laevigata intestinal samples during late spring and early summer indicate that the infection may not occur during this period. N. laevigata was suspected as the possible alternate invertebrate host of K. septempunctata, but the actinosporean stage was not found by well plate method and further studies will be necessary. This research provides important baseline information for understanding the infection dynamics of K. septempunctata in olive flounder farms and further establishment of control strategies. 2017 The Author(s).
Paari A.; Jeon C.-H.; Choi H.-S.; Jung S.-H.; Kim J.-H.
Fisheries and Aquatic Sciences, Vol-20, No. 1
Paari A., Gangneung-Wonju National University, Department of Marine Bioscience, Gangneung, Gangwon, 25457, South Korea, Gangneung-Wonju National University, East Coast Life Science Institute, Gangneung, Gangwon, 25457, South Korea, Christ University, Department of Life science, Bengaluru, Karnataka, India; Jeon C.-H., Gangneung-Wonju National University, Department of Marine Bioscience, Gangneung, Gangwon, 25457, South Korea, Gangneung-Wonju National University, East Coast Life Science Institute, Gangneung, Gangwon, 25457, South Korea, Korea Fisheries Resources Agency, East Sea Life Resources Center, Uljin, 36340, South Korea; Choi H.-S., National Institute of Fisheries Science (NIFS), Pathology Division, Busan, 46041, South Korea, NIFS, Inland Aquaculture Research Center, Changwon, 51688, South Korea; Jung S.-H., National Institute of Fisheries Science (NIFS), Pathology Division, Busan, 46041, South Korea; Kim J.-H., Gangneung-Wonju National University, Department of Marine Bioscience, Gangneung, Gangwon, 25457, South Korea, Gangneung-Wonju National University, Department of Marine Bioscience, Gangneung, Gangwon, 210-702, South Korea
Molecular docking study, and ADMET analysis for the synthesized novel Zn(II) complexes as potential SARS-CoV-2 inhibitors
ADMET; Molecular docking; SARS coronavirus; synthesis; Zinc complexes
A new SARS-CoV-2 virus and its variants including omicron created a pandemic situation and caused more deaths in worldwide prompted many researchers to explore potential drug candidates. In this connection, we explored the first-of-its-kind report on computational studies such as molecular docking, and ADMET properties of Zn(II) complexes. The studies revealed the novel zinc complexes have high binding affinities with the SARS-CoV-2 spike glycoprotein (6vxx) alpha variant (7EKF), beta variant (7ekg), gamma variant (7EKC), delta variant (7V8B), and the omicron variant (7T9J). Molecular docking results of RMSD for SARS-CoV-2 beta variant (7ekg) and gamma variant (7EKC) are within excellent chemical stability in their protein-ligand complex state and should be effective in the biological system. ADME studies provided the better results with no adverse effect of toxicity related AMES along with absence of hepatotoxicity and skin sensitization when compared to Molnupiravir drug and it has a greater hepatotoxicity. This study could open further exploration of these novel zinc complexes for SARS-CoV-2 inhibition. (2024) DergiPark.
Manjunatha M.N.; Chinnam S.; Challa M.; Sushmitha N.; Chigurupati S.; Bobbala P.; Patnala H.; Madamala S.; Fernandes V.T.
Turkish Computational and Theoretical Chemistry, Vol-8, No. 3, pp. 122-128.
https://doi.org/10.33435/tcandtc.1385998 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85195859190&doi=10.33435%2ftcandtc.1385998&partnerID=40&md5=ea9cf068ea6993fe4b2c08907a5fa317
Manjunatha M.N., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Chinnam S., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Challa M., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Sushmitha N., Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University Belgaum), Karnataka, Bengaluru, 560054, India; Chigurupati S., Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, Qassim University, Buraydah, 52571, Saudi Arabia, Department of Biotechnology, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Saveetha Nagar Thandalam, Chennai, 602105, India; Bobbala P., R.K. College of Engineering, Kethanakonda, Ibrahimpatnam, Andhra Pradesh, Vijayawada, 521456, India; Patnala H., Department of Science & Humanities, MLR Institute of Technology, Telangana, Hyderabad, 500043, India; Madamala S., Department of Chemistry, MVJ College of Engineering, Near ITBP, Whitefield, Karnataka, Bengaluru, 560067, India; Fernandes V.T., CHRIST (Deemed to be University), Hosur Road, Karnataka, Bengaluru, 560029, India
Molecular energy transfer: utilizing biogenically-synthesized ZnMn2O4 nanoparticles from Arachis hypogaea seeds for photoluminescence, adsorption, and photocatalytic applications
The green synthesis of nanoparticles (NPs) has emerged as a sustainable alternative to conventional chemical approaches, primarily due to the use of phytochemicals as reducing and stabilizing agents. In the present study, bimetallic ZnMn2O4 nanoparticles were synthesized via a green combustion method employing Arachis hypogaea (peanut) seed powder as a natural fuel source. The synthesized ZnMn2O4 NPs were systematically characterized using XRD, FTIR, SEM, BET, UV-Vis, and PL spectroscopy to elucidate their structural, morphological, and optical properties. Distinct bluish-green fluorescence was observed under short-wave UV irradiation (254 nm), enabling their application in latent fingerprint visualization. The multifunctional performance of the ZnMn2O4 NPs was further demonstrated in environmental applications. The materials exhibited enhanced adsorption (63% 0.2%) and photocatalytic degradation (79% 0.3%) efficiencies against Methylene Blue (MB) dye under UV irradiation, with results statistically significant (p < 0.05). In addition, the NPs effectively reduced toxic Cr(vi) ions in aqueous media, highlighting their potential as efficient detoxification agents. Overall, this work demonstrates a novel, green synthesis route for ZnMn2O4 nanoparticles that uniquely integrates environmental remediation and forensic applications. The dual functionality addressing both pollutant degradation/detoxification and forensic fingerprint visualization positions this study as a rare and innovative contribution to the field of nanotechnology. 2025 The Royal Society of Chemistry.
Venkatesan, Aakash; Nizam, Aatika; Cherian, Anila Rose; Patel, Rupali; Xavier, Jobi; Pooja, K.R.; Harini, R.; Nagaraju, G.
RSC Advances;Volume;15;Issue;39;pp.32638-32653
All Open Access; Gold Open Access; Green Open Access
https://doi.org/10.1039/d5ra05696a https://www.scopus.com/pages/publications/105015812073?origin=resultslist
Venkatesan A., Department of Chemistry, Christ University, Bangalore, 560029, India; Nizam A., Department of Chemistry, Christ University, Bangalore, 560029, India; Cherian A.R., Department of Chemistry, Christ University, Bangalore, 560029, India; Patel R., Department of Physics, Christ University, Bangalore, 560029, India; Xavier J., Department of Life Sciences, Christ University, Bangalore, 560029, India; Pooja K.R., Department of Chemistry, Rani Channamma University, Belagavi, 591156, India; Harini R., Department of Electronics and Communication Engineering, Govt. Polytechnic, Hiriyur, 577599, India; Nagaraju G., Energy Materials Research Laboratory, Department of Chemistry, Siddaganga Institute of Technology, Tumakuru, 572103, India
Molecular level investigation on the impact of geometric isomers as fluorinated ligands in SIFSIX MOF for natural gas sweetening
In natural gas (NG), significant amounts of hydrogen sulfide (H2S) and carbon dioxide (CO2) are the most menacing contaminants that cause degradation of the purity of fuel. We considered fluorine-functionalized MOFs and employed cheaper and faster computational simulation techniques to understand the adsorption process. Hence, this includes structural optimization of newly designed fluorine-functionalized MOF with Density Functional Theory (DFT) and further Grand Canonical Monte Carlo (GCMC) simulation at room temperature on those MOFs for understanding in detail the adsorptive separation process on sour gases. However, the main emphasis has been made on the adsorptive separation of H2S gas from sour gas. Eventually, the fluorination of organic ligand in [(SiF6)Ni(1,2-di(pyridin-4-yl)ethyne)2] MOF has resulted in an excellent H2S/CO2 separation performance from NG because of the different geometrical isomers. The cis isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-cis, shows a high CO2 affinity than H2S; on the contrary, the trans isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-trans, has H2S selective over CO2 and CH4. So, the resulting affinity variation indicates that structural variation by the stereochemistry of ligands in MOF plays a significant role in NG purification, which is further validated through detailed molecular simulation analysis. 2022 Taylor & Francis Group, LLC.
Palakkal A.S.; Prabhakar S.; Pillai R.S.
Separation Science and Technology (Philadelphia), Vol-57, No. 16, pp. 2554-2565.
Palakkal A.S., Department of Chemistry, School of Basic Sciences, SRM Institute of Science and Technology, Kattankulathur, India; Prabhakar S., Department of Chemistry, School of Basic Sciences, SRM Institute of Science and Technology, Kattankulathur, India; Pillai R.S., Department of Chemistry, Christ University, Bengaluru, India
Molecular phylogenetics and character evolution in Haplanthodes (Acanthaceae), an endemic genus from peninsular India
Acanthaceae; Andrographis; cladode; endemic genus; Haplanthodes
Haplanthodes (Acanthaceae) is an Indian endemic genus with four species. It is closely related to Andrographis which is also mainly distributed in India. Haplanthodes differs from Andrographis by the presence of cladodes in the inflorescences, subactinomorphic flowers, stamens included within the corolla tube, pouched stamens and oblate pollen grains. To understand the phylogenetic relationship of Haplanthodes, Andrographis and Haplanthus, which are putatively closely related taxa, we used four plastid markers, matK, rbcL, psbA-trnH and trnGRto construct a molecular phylogeny. Our results established the monophyly of Haplanthodes and revealed a sister relationship to Andrographis and Haplanthus. Further, to understand the historical biogeography of the genus, we inferred the divergence time and performed an ancestral area reconstruction. Our analyses suggest that Haplanthodes evolved during Late Miocene 5.85 Ma (95%HPD: 2.1810.34 Ma) in peninsular India where it might have shared a common ancestor with Andrographis. To understand character evolution, the ancestral states of important morphological characters were inferred and discussed based on the equal rate model. The generic status of Haplanthus was not resolved due to incomplete sampling. 2022 Nordic Society Oikos. Published by John Wiley & Sons Ltd.
Surveswaran S.; Tiwari N.; Karanth P.K.; Deshmukh P.V.; Lekhak M.M.
Nordic Journal of Botany, Vol-2022, No. 4
https://doi.org/10.1111/njb.03238 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125049893&doi=10.1111%2fnjb.03238&partnerID=40&md5=ff47c7b106bd07a515c7cddc72f32bf4
Surveswaran S., Dept of Life Sciences, CHRIST (Deemed to be Univ.), Karnataka, Bangalore, India; Tiwari N., Centre for Ecological Sciences, Indian Inst. of Science, Karnataka, Bangalore, India, Suri Sehgal Centre for Biodiversity and Conservation, Ashoka Trust for Research in Ecology and the Environment, Royal Enclave, Shrirampura, Jakkur, Karnataka, Bangalore, India; Karanth P.K., Centre for Ecological Sciences, Indian Inst. of Science, Karnataka, Bangalore, India; Deshmukh P.V., Angiosperm Taxonomy Laboratory, Dept of Botany, Shivaji Univ., Maharashtra, Kolhapur, India; Lekhak M.M., Angiosperm Taxonomy Laboratory, Dept of Botany, Shivaji Univ., Maharashtra, Kolhapur, India
Molecular Simulation Prediction on SO2 Gas Adsorption in Bipyridine Ligand-Based Square-Pillared MOFs
adsorption; DFT; flue gas; GCMC; SO2; square-pillared fluorinated MOFs, bipyridine ligand
Increasing concentrations of toxic gases caused by the burning of fossil fuels necessitates the development of efficient porous materials for gas capture. Metal-organic frameworks (MOFs) have attracted a lot of attention as potential porous materials due to their effectiveness in adsorption of toxic gases. In particular, square-pillared metal-organic frameworks stand out for their exceptional potential toward gas adsorption, attributed to their remarkable surface area, thermal and chemical stabilities, and tunable properties. In this context, molecular simulations have been executed to observe and analyze the adsorption process of toxic flue gases such as SO2 and CO2 on MOFs. The present work deals with two different stable fluorinated MOFs named [Ni(4,4?-bipyridine)2(AlF5)]n (ALFFIVE-Ni-bipy) and [Ni(4,4?-bipyridine)2(NbOF5)]n, (NBOFFIVE-Ni-bipy) featuring AlF52- and NbOF52- anion pillars, respectively, comprising 4,4?-bipyridine as organic ligand and nickel as the central metal. The significance of utilizing the 4,4?-bipyridine ligands in these fluorinated MOFs enhances the SO2 gas adsorption and selectivity in the framework. Density functional theory has been implemented for geometry optimization, and Grand Canonical Monte Carlo simulations have been performed to forecast the adsorption isotherms. Both ALFFIVE-Ni-bipy (11.4 mmol/g) and NBOFFIVE-Ni-bipy (8.7 mmol/g) showed high SO2 adsorption capacity at 1 bar pressure, but ALFFIVE-Ni-bipy showed very good adsorption than other square-pillared MOFs and also unveiled good selectivity of SO2 gas. The coadsorption of binary SO2/CO2 and ternary SO2/CO2/N2 gas mixtures at ambient conditions indicated that the cost-effective aluminum (Al)-based square-pillared ALFFIVE-Ni-bipy is particularly suitable for acid gas adsorption. 2024 American Chemical Society
Devaraj M.; Devi Kalathiparambil Rajendra Pai S.; Badawi M.; Pillai R.S.
ACS Applied Nano Materials, Vol-7, No. 14, pp. 16630-16638.
https://doi.org/10.1021/acsanm.4c02680 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85199181616&doi=10.1021%2facsanm.4c02680&partnerID=40&md5=05ac5bce989cafb76df2a89bb159c78f
Devaraj M., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Devi Kalathiparambil Rajendra Pai S., Department of Chemistry, Christ University, Karnataka, Bengaluru, 560029, India; Badawi M., Laboratoire Lorrain de Chimie Molulaire, UMR CNRS 7053, Universitde Lorraine, Nancy, 54000, France; Pillai R.S., Analytical and Spectroscopy Division, Vikram Sarabhai Space Center, Indian Space Research Organisation, Kerala, Thiruvananthapuram, 695022, India
Molecular simulations to investigate the guest-induced flexibility of Pu-UiO-66 MOF
Actinide Metal-Organic Frameworks; Flexibility; GCMC simulation; MD simulation
Actinide metal-organic frameworks are highly popular because of their significant coordination benefits. Due to production and characterisation challenges, An-MOFs are a relatively less explored coordination polymer. In this study, we considered the experimentally synthesised Pu-UiO-66 MOF, which was the first reported plutonium MOF. In most MOF studies, the framework has been maintained rigid, however, in this case, we investigate both rigid and flexible frameworks. To gain a better understanding of the framework's flexibility, flexible Grand Canonical Monte Carlo (GCMC) simulations were conducted and the calculated results were compared with that of rigid frameworks. Molecular Dynamics (MD) simulations were carried out to examine the effects of framework flexibility of Pu-UiO-66 MOF, a force field-built Grand Canonical Monte Carlo (GCMC) on adsorption of guest molecules, and to analyse the self-diffusion coefficients of acidic gases such as CO2, SO2, and NO2 in the framework. The adsorption isotherms and radial distribution functions for both rigid and flexible frameworks in the presence of gas molecules were compared and analysed using GCMC simulation. Similarly, molecular dynamics simulations including guest molecules were carried out. Following that, the GCMC and MD results were compared and analysed to determine the flexibility of the system. Diffusion studies were conducted at various temperatures and the coefficient of self-diffusion of each gas was examined. In addition, structural analyses, such as angle analysis, were carried out to explore the local changes, such as tilting, observed in the organic ligand derivative. It was also shown that the UFF force field is suitable for Pu-UiO-66. 2022
Peters S.; Renjith Pillai S.; Varathan E.
Materials Today: Proceedings, Vol-68, pp. 35-42.
https://doi.org/10.1016/j.matpr.2022.05.511 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131538160&doi=10.1016%2fj.matpr.2022.05.511&partnerID=40&md5=a8fd7310537058c74e60b625b9514750
Peters S., Department of Chemistry, SRM Institute of Science and Technology, Tamil Nadu, Kattankulathur, 603203, India; Renjith Pillai S., Department of Chemistry, Christ University, Bangalore, 560029, India; Varathan E., Department of Chemistry, SRM Institute of Science and Technology, Tamil Nadu, Kattankulathur, 603203, India
Molecularly imprinted conducting polymer based electrochemical sensor for 4-hexylresorcinal in shrimps /
"Patent Number: 202141044123, Applicant: George Ashlay. The invention discloses the fabrication of an electrochemical sensor using a molecularly imprinted conducting polymer, which is an extraordinarily proficient and practical electrochemical sensor for quantitative detection of 4-hexylresorcinol (4-HR) in shrimps. 2-aminothiazole (AT) was electropolymerized on the surface of a carbon fibre paper electrode (CFP) in the presence of 4-HR imprinted polymer sheets. To provide precise imprinting sites and control the release of 4-hexylresorcinol templates, bulk-electrolysis was employed.
https://drive.google.com/file/d/11FJVCsqhsHYbAQuFry5Nv40SfEgxIOdT/view?pli=1
Molecularly Imprinted Electrochemical Detection of Atrazine in Water Samples Using Chitosan-Stabilized Palladium Nanoparticles
atrazine; chitosan; electrochemical sensors; molecular imprinting technology; palladium nanoparticles
Atrazine, a slow-degrading herbicide needs constant monitoring and control as it causes carcinogenicity and reproductive abnormalities. This study presents a new electrochemical sensor designed to detect atrazine in water with high precision. The sensor uses a special technique called molecular imprinting along with chitosan-stabilized palladium nanoparticles on a glassy carbon electrode. The PdNPs enhance the electroactive surface area and thus the number of interaction sites for the analyte. Different material characterization techniques were used to characterize the formulated PdNPs. Molecularly imprinted nanomaterials were used to provide the selectivity among other interferents of atrazine. Differential pulse Voltammetry was used to detect atrazine with a limit of detection of 10.115 fM and a wide linear dynamic range of 33.72 fM to 3.1 nM. The sensor was efficiently tested in different polluted water samples without interference from structural analogs. This sensor offers a reliable tool for monitoring water quality and protecting human health by ensuring atrazine levels are safely controlled. 2025 The Electrochemical Society (ECS). Published on behalf of ECS by IOP Publishing Limited. All rights, including for text and data mining, AI training, and similar technologies, are reserved.
Ann Maria, C.G.; Varghese, Anitha; Nidhin, M.
Journal of the Electrochemical Society;Volume;172;Issue;2;Article No.;27510;
https://doi.org/10.1149/1945-7111/adb458 https://www.scopus.com/pages/publications/85218923928?origin=resultslist
Ann Maria C.G., Department of Chemistry, CHRIST (Deemed to be University, Bengaluru, 560029, India; Varghese A., Department of Chemistry, CHRIST (Deemed to be University, Bengaluru, 560029, India; Nidhin M., Department of Chemistry, CHRIST (Deemed to be University, Bengaluru, 560029, India
Molecularly imprinted graphene based biosensor as effective tool for electrochemical sensing of uric acid
Biosensor; Electrochemistry; Graphene oxide; Uric acid
Graphene oxide based molecularly imprinted polymer was designed by incorporating vinyltrimethoxysilane into the layers of graphene oxide, which was copolymerized with functional monomers such as Itaconic acid (IA) and methyl methacrylate (MMA) was developed via bulk imprinting technique. The prepared polymer was studied for selective sensing the uric acid (UA) in blood serum. The electrode was constructed by modifying bare glassy carbon electrodes with the prepared molecularly imprinted polymer (MIP) via drop cast method. Electrochemical measurements were made by Cyclic voltammetric (CV) and Differential Pulse Voltammetric (DPV) response of the sensor. The physical and chemical properties of the resultant material will be characterized by FTIR spectroscopy, XRD and FESEM. The constructed sensor showed a regression coefficient (R2) of 0.9302 with limit of detection (LOD) of about 0.565 ??M. The developed sensor is reusable without any compromise in its selectivity. All the results confirm that the constructed biosensor requires no pre-treatment of samples and is suitable for real sample analysis. 2023 The Authors
https://doi.org/10.1016/j.sintl.2023.100243 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85164423124&doi=10.1016%2fj.sintl.2023.100243&partnerID=40&md5=5062d9c5d50146fd16728d2e67408d56
Soman G., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India, Centre for Advanced Research and Development (CARD), CHRIST (Deemed to be University), Bangalore, 560029, India; M V., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India, Centre for Advanced Research and Development (CARD), CHRIST (Deemed to be University), Bangalore, 560029, India; Hegde G., Department of Chemistry, CHRIST (Deemed to be University), Bangalore, 560029, India, Centre for Advanced Research and Development (CARD), CHRIST (Deemed to be University), Bangalore, 560029, India
Molecularly Imprinted Nanomaterials for the Electrochemical Sensing of Environmental Pollutants
ntegrating molecularly imprinted nanoparticles, environmental contaminants are detected electrochemically on a glassy carbon electrode that caters as the transducer host. The modification of electrodes using different noble nanoparticles resulted in enhanced electrooxidation of analytes. The allocation of chitosan as a reducing and stabilizing agent in the green synthesis of noble metal nanoparticles enhances the sensor's efficiency. Different characterizations like UV-Visible Spectroscopy, Fourier Transform Infra Red Spectroscopy, Transmission Electron Microscopy, and Dynamic Light Scattering analysis further confirm the synthesized nanoparticles' morphology, stability, and size. The different experimental conditions needed for effective detection, like electrolytes, potential window, scan rate, and pH, were optimized with utmost careful examination. The morphological characterization of the electrodes were executed utilizing Scanning Electron Microscopy and Optical profilometry, whereas the electrochemical characterization was performed using Electrochemical Impedance Spectroscopy. The Nyquist plot showcased the low resistance and high charge transfer of modified imprinted electrodes with enhanced surface area. Using Differential Pulse Voltammetry, the sensor was validated with nano to femto-level detection limits and a wide linear range with good sensitivity. The imprinting factor displays the superior electroactivity of imprinted sensors compared to non-imprinted sensors. The molecularly imprinted electrode effectively detected environmental pollutants in different water samples. Hence, all the works point to the exceptional approach of imprinted nanomaterials in electrochemical detection with its simplicity and facile preparation. It may be used to develop a susceptible voltammetric sensor for researching environmental pollutants.
Molecularly imprinted PEDOT on carbon fiber paper electrode for the electrochemical determination of 2,4-dichlorophenol
2,4-DCP; Conducting polymer; Electrochemical sensor; Molecularly imprinted polymers; PEDOT
A highly selective electrochemical sensor has been developed for the determination of the pesticide molecule, 2,4-dichlorophenol (2,4-DCP) using molecularly imprinted conducting polymer. 2,4-dichlorophenol imprinted polymer films were prepared by electropolymerising 3,4-ethylenedioxythiophene (EDOT) on surface of carbon fiber paper electrode (CFP) in presence of 2,4-dichlorophenol. Electrochemical over-oxidation was carried out for the controlled release of 2,4-DCP templates and to generate definite imprinting sites. Surface morphology of the imprinted electrode was analysed by Scanning Electron Microscopy-Energy Dispersive X-ray Spectrometry, Fourier Transform Infrared and Raman spectroscopy. In optimized conditions, the voltammetric sensor gave a linear response in the range of 0.21 nM 300 nM. The significantly low detection limit (0.07 nM) demonstrates the ultra-low sensitivity of the method. The imprinted sensor displayed higher affinity and selectivity towards the target 2,4-DCP over similar structural analogical interference than the non-imprinted sensor. MIP sensor was efficaciously employed for the selective determination of 2,4-DCP in real samples of water. 2020 Elsevier B.V.
Maria C G A.; K B A.; Rison S.; Varghese A.; George L.
https://doi.org/10.1016/j.synthmet.2020.116309 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85078102638&doi=10.1016%2fj.synthmet.2020.116309&partnerID=40&md5=0532be10f01ff98f21479ee56a45b625
Maria C G A., Department of Chemistry, CHRIST (Deemed to be University), Bengaluru, 560029, India; K B A., Department of Chemistry, CHRIST (Deemed to be University), Bengaluru, 560029, India; Rison S., Department of Chemistry, CHRIST (Deemed to be University), Bengaluru, 560029, India, Christ Academy Institute for Advanced Studies, Christ Nagar, Begur - Koppa Road, Bengaluru, 560 083, India; Varghese A., Department of Chemistry, CHRIST (Deemed to be University), Bengaluru, 560029, India; George L., Department of Chemistry, CHRIST (Deemed to be University), Bengaluru, 560029, India
Molecularly Imprinted Scaffold Based on poly (3-aminobenzoic acid) for Electrochemical Sensing of Vitamin B6
Inadequate or excess consumption of Vitamin B6 (Vit B6) can have ill effects on the overall well-being of humans, thereby making it necessary to control their content and composition in the food we consume. A simple sensor is fabricated in this work for Vit B6 detection based on employing an electropolymerized molecularly imprinted polymer (MIP) of 3-amino benzoic acid. The poly (3- aminobenzoic acid) (P-(3ABA)) film was electrodeposited by potentiodynamic cycling of potential with and without Vit B6 (template) on carbon fiber paper electrode (CFP). The modified working electrodes were characterized by electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). Field emission scanning microscopy, Energy dispersive X-ray spectrometry, Fourier Transform Infrared spectroscopy, Optical profilometry and X-ray photon electron spectroscopy were used for characterization. Nyquist plots revealed least charge transfer resistance at MIP/CFP than other control electrodes due to the molecularly imprinted sites. Under the optimized experimental conditions the developed MIP sensor showed a linear range 0.6 ?M to 700 ?M, with a detection limit of 0.010 ?M. Also a value of the imprinting factor (? = 3.50) indicates very good selectivity of the prepared sensor towards Vit B6 detection over its structurally similar analogues in the analysis of real sample matrices. 2021 The Electrochemical Society ("ECS"). Published on behalf of ECS by IOP Publishing Limited.
Cherian A.R.; Benny L.; Varghese A.; John N.S.; Hegde G.
Journal of the Electrochemical Society, Vol-168, No. 7
Cherian A.R., Department of Chemistry, CHRIST (Deemed to Be University), Bengaluru, 560029, India; Benny L., Department of Chemistry, CHRIST (Deemed to Be University), Bengaluru, 560029, India; Varghese A., Department of Chemistry, CHRIST (Deemed to Be University), Bengaluru, 560029, India; John N.S., Centre for Nano and Soft Matter Sciences, Shivanapura, Dasanapura Hobli, Bengaluru, 562162, India; Hegde G., Centre for Nano-materials and Displays, B.M.S. College of Engineering, Bengaluru, 560019, India
Monetary policy announcement and stock price behaviour: An event study with respect to India
Average abnormal return; Cumulative average abnormal return; Efficient market hypothesis; Monetary policy; Nifty; Reserve Bank of India
Monetary policy in a developing country plays a significant role in achieving the objectives of macroeconomic policies. The Central Bank formulates and implements the monetary policy in a country which in turn facilitates the increase in growth rate, manages interest rates, and money supply in the economy. The primary objective of this paper is to test the semi-strong form of Efficient Market Hypothesis in the Indian Stock Market with respect to financial services industry by conducting an event study. The monetary policy announcements made from 11th March 2016 to 30th August 2019 are taken as the events. The event study methodology is conducted on 13 financial service companies listed in NSE Financial Services Index. The Average Abnormal Return (AAR) and Cumulative Average Abnormal Return (CAAR) are estimated using the daily closing price of the sample companies and Nifty. Two sample T-statistics are used to find the significance of the returns generated. The t-values of a majority of AARs and CAARs are significant suggesting that there is a scope for generating abnormal return by the investors on the event of the monetary policy announcement. It is found that the investors are able to earn abnormal profits which indicate that the Indian stock market is not efficient in the semi-strong form due to the slow absorption of information. IJSTR 2020.
International Journal of Scientific and Technology Research, Vol-9, No. 2, pp. 5724-5731.
International Journal of Scientific and Technology Research
Vinod S., Christ (deemed to be) University, India; Scaria R., Christ (deemed to be) University, India; Girish S., Christ (deemed to be) University, India
Money in Mind: Unpacking Mental Accountings Role in Financial Choices
behavioral economics; economic resilience; financial choices; financial education; mental accounting; saving habits
This study investigates the impact of mental accounting on budgeting, spending, and saving habits among individuals in Bengaluru, India. The mental accounting concept was introduced by the economist Richard Thaler. It gained attention in recent years due to its relevance in behavioral economics. For the present study, Bengaluru was chosen as the locale of the study due to its unique socioeconomic characteristics. Four hundred respondents from various sectors participated in semi-structured interviews. These respondents belong to the age group 25-60 with varying income levels. The findings conveyed that the respondents gave first priority to repaying smaller debts though long-term debts with higher interest rates were financially pressing. Therefore, it has become a need of the hour that financial education should be provided to individuals so that they can manage their finances effectively. The outcome of the present study provides valuable insights for designing educational programs that promote healthier financial habits among individuals. Copyright 2026 by Nova Science Publishers, Inc.
Behavioral Finance: Strategies for Informed Decision-Making;pp.109-122
https://www.scopus.com/pages/publications/105035816395?origin=resultslist
Avanesh N.M., School of Business and Management, Christ University, Bengaluru, India; Devi U.N., Vivekananda Degree College, Bengaluru, India