Browsing by Author "Prince Sen"

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Atomic-Scale Resolution Insights into Structural and Dynamic Differences between Ofloxacin and Levofloxacin
(American Chemical Society, 2023) Bijay Laxmi Pradhan; Jai Prakash Yadav; Lekhan Lodhi; Prince Sen; Krishna Kishor Dey; Manasi Ghosh
This study employs advanced solid-state NMR techniques to investigate the atomic-level structure and dynamics of two enantiomers: ofloxacin and levofloxacin. The investigation focuses on critical attributes, such as the principal components of the chemical shift anisotropy (CSA) tensor, the spatial proximity of 1H and 13C nuclei, and site-specific 13C spin-lattice relaxation time, to reveal the local electronic environment surrounding specific nuclei. Levofloxacin, the levo-isomer of ofloxacin, exhibits higher antibiotic efficacy than its counterpart, and the dissimilarities in the CSA parameters indicate significant differences in the local electronic configuration and nuclear spin dynamics between the two enantiomers. Additionally, the study employs the 1H-13C frequency-switched Lee-Goldburg heteronuclear correlation (FSLGHETCOR) experiment to identify the presence of heteronuclear correlations between specific nuclei (C15 and H7 nuclei and C13 and H12 nuclei) in ofloxacin but not in levofloxacin. These observations offer insights into the link between bioavailability and nuclear spin dynamics, underscoring the significance of NMR crystallography approaches in advanced drug design. © 2023 The Authors. Published by American Chemical Society.
Doping impacts of La2O3 on physical, structural, optical and radiation shielding properties of (30-x)BaCO3-30TiO2-40SiO2-xLa2O3 (0 ≤ x ≤ 6) glasses for optoelectronic applications
(Institute of Physics, 2023) Rajat Kumar Mishra; Savita Kumari; Shweta; Prince Sen; Sarvesh Kumar Avinashi; Zaireen Fatima; Harel Thomas; Manasi Ghosh; Krishna Kishor Dey; Chandkiram Gautam
Herein, synthesis of novel barium silicate glasses doped with La2O3 in the system (30-x)BaCO3-30TiO2-40SiO2-xLa2O3, BTSL (0 ≤ x ≤ 6) via fast melt-quenching technique was carried out. Further, to confirm the amorphous behaviour of prepared glass samples, x-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) were carried out. The density of all prepared glasses was determined using Archimedes’ principle and found to be in an increasing manner. To investigate the doping influence of La2O3 on the glasses, few more physical properties like molar volume (Vm), polaron radius (rp), and field strength (Fs) were also studied and found to be increased due to incorporation of La2O3 into BTSL glassy system. Moreover, to explore the structural, functional, and bonding mechanism of the glasses, FTIR, Raman and 29Si-MAS-ssNMR spectroscopies were performed. Further, to investigate the numerous optical parameters, UV-visible spectroscopy was executed, and energy band gaps were found in the decreasing manner as increasing the La2O3 concentrations. Additionally, to study the optoelectronic properties, refractive indices (η) and optical dielectric constant (ϵ) were determined and revealed the increasing behaviour and found suitable material for optoelectronic devices. Furthermore, the radiation shielding parameters, mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), etc were determined using Phy-X/PSD software and these parameters are increased owing to the doping of La2O3. Among all fabricated glasses, (30-x)BaCO3-30TiO2−40SiO2−6La2O3, BTS6L glass exhibited outstanding optical and radiation attenuation properties; can be tailored for the fabrication of optoelectronic and radiation protection devices. © 2023 IOP Publishing Ltd.
Enhancing glass-forming ability and mechanical properties of barium-calcium-aluminate glasses through ZnO inclusion
(Elsevier B.V., 2024) Saswata Chakraborty; Sudheer Ganisetti; Sathravada Balaji; Sultan Khan; Sushanta K. Mohapatra; Pritha Patra; Prince Sen; Manasi Ghosh; Krishna Kishor Dey; N.M. Anoop Krishnan; Kaushik Biswas; Amarnath R Allu; Kalyandurg Annapurna
Calcium aluminate (CA) glasses have garnered attention in the field of infrared photonics due to their low phonon energy. Nonetheless, the poor glass-forming ability (GFA) and strong crystallization tendency have hindered their utilization in various technological applications. Therefore, we demonstrate here that the substitution of ZnO for CaO enhances the GFA of 29Al2O3–(66X)CaO–5BaO–(X)ZnO (X = 0,7,10,15,20,25) glasses and improves their mechanical properties. The structural characterization using Raman, 27Al MAS-NMR spectroscopy and MD simulations reveal that, Zn2+ ions adopt tetrahedral coordination and contribute as network formers along with Al3+ ions. Notably, MD simulations indicate a preference of ZnO4 units for the CaO6 sites to convert non-bridging oxygens to bridging oxygens. The decrease in glass transition temperature and the increase in elastic modulus is noticed which correlated with the structural changes in the studied glasses. These findings provide valuable insights into the design and development of stable multicomponent CA glasses for photonic applications. © 2024
Exploring the structure and dynamics of soft and hard cuticle of Bombyx mori using solid-state NMR techniques
(Nature Research, 2024) Lekhan Lodhi; Janak Dulari Ahi; Neelima Gupta; Bijay Laxmi Pradhan; Prince Sen; Manasi Ghosh; Krishna Kishor Dey
This study conducts a comprehensive analysis and comparison of Bombyx mori cuticles across different developmental stages, ranging from larval to adult, utilizing advanced solid-state NMR techniques. The primary objective is to elucidate the underlying reasons for the contrasting hardness of adult cuticles and softness of larval cuticles. Notably, PXRD analysis reveals a prominent broad peak at 19.34°, indicating the predominantly amorphous nature of both larval and adult cuticles. Analysis of 13C CP-MAS SSNMR spectra highlights an elevated proportion of phenoxy carbon in adult cuticles (6.77%) compared to larval cuticles (1.24%). Furthermore, a distinctive resonance line at 144 ppm is exclusively observed in adult cuticles, due to catechols, suggesting potential biochemical pathway variations during development. Significant variations in the primary components of 13C chemical shift anisotropy (CSA) tensors for aliphatic carbons of amino acids, catechols, and lipids between adult and larval cuticles indicate alterations in electronic environments. Additionally, the shorter spin–lattice relaxation time of carbon nuclei in larval cuticles compared to adult cuticles implies slower motional dynamics with enhanced degree of sclerotization in adults. By investigating the internal structure and dynamics of cuticles, this research not only contributes to biomimetic material development but also enhances our understanding of structural changes across different developmental stages of B. mori. © The Author(s) 2024.
Fabrication of bioactive transparent glass ceramics 55SiO2–25Na2O-(15-x)CaO–5P2O5- xZrO2 (0≤x≤6): Physical, structural and in vitro cell viability insights for biomedical applications
(Elsevier Ltd, 2024) Shweta; Rajat Kumar Mishra; Bijay Laxmi Pradhan; Shama Parveen; Priyatama Behera; Sarvesh Kumar Avinashi; Savita Kumari; Zaireen Fatima; Prince Sen; Saurabh Kumar; Monalisa Mishra; Monisha Banerjee; Krishna Kishor Dey; Manasi Ghosh; Chandkiram Gautam
Zirconia (ZrO2) reinforced transparent glass ceramics (TGCs) are excellent materials for enhanced cell viability and biocompatibility for biomedical applications. Herein, ZrO2 doped SiO2–Na2O–CaO–P2O5 base compositions derived from traditional melt-quench technique. The impacts of ZrO2 on the physical, structural, optical, morphological, and biological evaluation were studied. XRD discloses the major phase formation of buchwaldite (CaNaPO4) and disodium calcium silicate (Na2CaSiO4). Density of the TGC samples was calculated and found to be in the range of 2.535–2.910 g/cm3. The optical parameters, and particle size were estimated and analyzed. Herein, ZrO2 plays a significant role as a network modifier and various bond assignments in the glassy network that confirmed by FTIR spectroscopy. Surface morphology and its elemental investigations were also studied using SEM and XPS techniques. Solid state NMR spectrum on 23Na, 29Si, and 31P nucleus were studied for various interactions. Moreover, the cell viability of the fabricated samples on the cancer cells were analyzed and resulted to possess the half maximum inhibitory concentrations (IC50) of the samples were calculated and valued to be 92 to 40 μg/ml respectively. The sample 55SiO2–25Na2O–9CaO–5P2O5–6ZrO2 (BG4) demonstrated a remarkable biological activity for bone regeneration and implants. Further, the cell cytotoxicity was evaluated by performing trypan blue assay, DAPI and DCFH-DA staining on the TGC samples. The data assembled in this research approves the hypothesis that the TGCs represent a feasible material for the biomedical applications for bone and tooth implants. © 2024 Elsevier Ltd and Techna Group S.r.l.
Investigating structural and dynamic changes in cellulose due to nanocrystallization
(Springer Science and Business Media B.V., 2025) Bijay Laxmi Pradhan; Prince Sen; Krishna Kishor Dey; Manasi Ghosh
Cellulose nanocrystals (CNCs) is synthesized from alpha-cellulose by acid hydrolysis method, and formation of nanocrystallization is comprised by using various microscopic and spectroscopic techniques like PXRD, XPS, Raman, FTIR, PL, UV-Vis, DSC, TGA, DLS, SEM, TEM. Nanocrystalline cellulose shows a notably higher photoluminescence (PL) intensity than cellulose, which enhances its ability to absorb and emit visible light. This increase in PL intensity is attributed to a smaller particle size of CNCs, greater surface area, and quantum confinement effects. The higher intensity of the XPS spectrum further supports the larger surface area of CNCs. PXRD and Raman spectroscopy results show that CNCs has a higher crystallinity index than cellulose. Through deconvolution of the 13C CP-MAS SSNMR spectrum, we confirmed a significant reduction in the relative abundance of the amorphous region of cellulose (43.61%) to just 4.97% in CNCs. The 13C CP-MAS SSNMR spectrum of CNCs, at the C4, C6, C2C3C5 nuclei sites, can be fitted by two distinct lines for both amorphous and crystalline region, indicating the formation of a co-crystal from two nanocrystallites. Despite this, the principal components of the CSA (chemical shift anisotropy) tensor remain unchanged, suggesting similar electronic environments for these two nanocrystallites. The spin-lattice relaxation time and local correlation time of cellulose and CNCs are determined for chemically distinct carbon nuclei residing on D-glucopyranose units. It is noteworthy that the 13C spin-lattice relaxation time and 13C local correlation time are longer for each chemically distinct nucleus in CNCs compared to cellulose. It can be predicted by observing the NMR relaxometry data that the longer relaxation time in CNCs is due to the enhancement of crystallinity index. Hence, a correlation between the crystallinity index and nuclear spin dynamics can be established by NMR relaxometry measurements. These findings offer significant insights into the intricate structure and dynamic behavior of cellulose and nanocrystalline cellulose (CNCs), crucial for advancing biomimetic material design, which has huge applications across the pharmaceutical, textile, and cosmetics industries. © The Author(s), under exclusive licence to Springer Nature B.V. 2025.
Physical, Structural, and Optical Properties of ZrO2 Reinforced (100-x–y)[SrTiO3]-x[2B2O3.SiO2]-y[ZrO2] Glasses
(Springer Science and Business Media B.V., 2023) Rajat Kumar Mishra; Shweta; Prince Sen; Krishna Kishor Dey; Manasi Ghosh; Chandkiram Gautam
Several attempts were made to fabricate zirconia (ZrO2) reinforced strontium titanate (SrTiO3) borosilicate glasses in the system (100-x–y)[SrTiO3]-x[2B2O3.SiO2]-y[ZrO2] (38 ≤ x ≤ 39, 0 ≤ y ≤ 4 by mole %) via a rapid melt-quenching method. To check the amorphous behaviour of the prepared glasses, XRD measurements were performed. Further, density of the bulk transparent glasses was evaluated by liquid-displacement method (Archimedes’ principle) and found to be in the range of 2.6068–3.0720 gcm−3. To study the effect of ZrO2 doping on the fabricated glasses, various physical parameters such as oxygen molar volume (Omv), molar volume (Vm), oxygen packing density (OPD), ion-concentrations (N), etc. were determined. Further, to investigate the molecular structure, and bonding information, FTIR spectroscopy was performed. Additionally, to determine the various optical properties, the UV–visible spectroscopy was also performed, and with the help of Davis-Mott plots, increasing optical band gap energies were obtained in the range of 4.29—4.78 eV. Besides these parameters, an optical dielectric constant (ε), and average refractive index (η) were determined which lies within the increasing range of 120.0374–207.3341 and 1.9269–2.0690 respectively. Moreover, to elaborate the structure of the fabricated glasses, 29Si and 11B MAS SSNMR spectra were recorded which shows the formation of silicate networks which became highly polymerized with increasing concentrations of ZrO2. © 2023, The Author(s), under exclusive licence to Springer Nature B.V.
Precise Measurement of Qn Species Distributions in Modified Silicate Glass Using Phase-Adjusted Spinning Sideband NMR Experiment
(Springer Science and Business Media B.V., 2023) Prince Sen; Bijay Laxmi Pradhan; Lekhan Lodhi; Manasi Ghosh; Krishna Kishor Dey
Quantification of the distribution of Q(n) species, representing the number of bridging oxygens (n) around a silicate tetrahedra in potassium disilicate glass, is achieved using the two-dimensional Phase-Adjusted Spinning Sideband (2D PASS) sequence. Furthermore, we compare the relative concentrations of each Q(n) species obtained through the PASS method with a previous study utilizing the Magic Angle Flipping (MAF) technique on the same glass composition. While MAF has been employed in prior research to enhance the precision of Q(n) species measurements in glasses, it necessitates a specialized probe capable of reorienting the rotor axis. In contrast, alternatives like MAT or 2D PASS are more appealing as they can be implemented using a conventional MAS probe. In this study, we demonstrate that the PASS experiment provides comparable accuracy to MAF while significantly reducing the required time. Graphical Abstract: [Figure not available: see fulltext.] © 2023, The Author(s), under exclusive licence to Springer Nature B.V.
Structure-Property Correlation in Ba/Sr-Ca-Mg-Zn-Si-Al-O Glass: Elucidation by Experimental and Molecular Dynamics Simulation Study
(American Chemical Society, 2024) Sushanta Kumar Mohapatra; Indrajit Tah; Margit Fabian; Saswata Chakraborty; Prince Sen; Krishna K Dey; Manasi Ghosh; H.S. Maharana; Annapurna Kalyandurg
Broad band transmitting glasses from visible to mid-infrared with good mechanical strength, chemical durability, glass-forming ability, and thermal stability are preferred for optics and laser technology applications. Generally, low phonon energy glasses possess an extended transmission cutoff toward mid-infrared, but at the same time, retention of other desired properties is challenging for the researchers. In this work, we have shown that mixed alkaline earth (Ba/Sr) would have the potential to improve overall glass properties while retaining its low phonon energy when CaO is partially substituted by BaO/SrO in calcium magnesium zinc silica-aluminate (CMZSA) glass. Quantitative structure analysis of its role in glass properties has been carried out using molecular dynamics (MD) simulation and experimental techniques. This study reveals that Al and Si mainly attained fourfold coordination, while Zn and Mg majorly existed in Al-O-Zn/Mg triclusters. The Ba2+ ions play almost equal roles as charge compensators and network modifiers, while Sr2+ ions play a larger role in charge compensation. As a result, the SrO-added glass leads to the highest bridging oxygens as compared to others and corroborates with improved optical, thermal, and mechanical properties. Hence, the SrO-added glass shows the most stable network connection and improved overall glass properties. © 2024 American Chemical Society.
Tunable, efficient, ultrafast broadband nonlinear optical properties of TiO2–loaded complex phosphate glasses
(Elsevier Ltd, 2023) Jagannath Gangareddy; Hamad Syed; Saswata Chakraborty; Prince Sen; Manasi Ghosh; Krishna Kishor Dey; K. Bhattacharyya; K. Annapurna; Venugopal Rao Soma; Amarnath R. Allu
On account of their excellent optical transparency from ultraviolet to far infrared spectral regions, phosphate glasses have become interesting nonlinear optical (NLO) materials for photonic nonlinear devices. However, small NLO coefficients tend to limit the usage of phosphate–based glasses in nonlinear photonic devices. Herein, we explored the NLO tunability in multicomponent phosphate glasses by increasing the coordination of orthophosphate (PO4)3– structural units with a great number of AlO4 groups through the addition of titanium dioxide (TiO2) in the composition. The NLO absorption and refraction characteristics were ascertained using open and closed–aperture Z–scan configurations respectively in a broadband spectral region ranging from 400 nm to 1200 nm under an ultrafast regime. The Z–scan results illustrate the increase of nonlinear susceptibility of glasses with titanium dioxide content in the composition due to the formation of non–π–conjugated orthophosphate groups which are in connection with AlO4 units. Typically, at 400 nm excitation, the NLO susceptibility improved by 119.91% upon addtion of 5 mol% of TiO2. The outcomes of the study acknowledge a new approach for conceiving highly NLO active phosphate glasses while maintaining deep–ultraviolet transparency through the polymerization of (PO4)3−groups. Consequently, the strategy explored in this work might pave the way for achieving the high NLO features of phosphate–based glasses to excel in their usage in data storage, signal transmission, optical limiting, and harmonic generation functionalities. © 2023 Elsevier Ltd
Water-In-Glass: A Self-Supporting Inorganic Aqueous Electrolyte
(American Chemical Society, 2025) Sinorul Haque; Indrajeet Mandal; K. Jayanthi; Prabir S. Pal; Prince Sen; Bijay Laxmi Pradhan; Krishna Kishor Dey; Manasi Ghosh; Nitya Nand Nand Gosvami; N. M.Anoop Krishnan; Mir Wasim Raja; Amarnath R. Allu
Aqueous rechargeable sodium-ion batteries (ARNIBs) are emerging as cost-effective and safe candidates for large-scale energy storage applications. However, their advancement has been constrained by the narrow electrochemical stability window (ESW) of conventional aqueous electrolytes (1.23 V). Here, we present a transformative approach using an inexpensive and rapidly dissolvable inorganic glass material, water glass (W-glass), to significantly enhance the ESW and enable the development of solid-state, self-supporting aqueous film (SSA film) electrolytes. These SSA film electrolytes exhibit an extended ESW of up to 3.5 V and a conductivity of ∼10–4S/cm at room temperature. Structural analysis using magic-angle spinning nuclear magnetic resonance (NMR) and solution-state NMR reveals that the dissolution of W-glass in water is driven by the interdependent hydrolysis of P–O–P linkages and Na+–H+ion exchange. This work offers a cost-effective and scalable solution for advancing high-performance ARNIB technology, addressing critical barriers to commercial adoption. © 2025 American Chemical Society