Bond Vibrations Research Articles

Excited electronic states of Na2 and K2: The potential for long-lived "reservoir" states leading to collision induced population inversions.

Potential energy curves (PECs) for the spin-free (ΛS) and spin-orbit (Ω) states associated with the four lowest-lying dissociation channels of Na2 and K2 were calculated at the SA-CASSCF/SO-CASPT2/aug-cc-pwCVQZ-DK level. The PECs of Na2 were consistent with the experimental data and with the FS-CCSD (2,0) calculations, reproducing the double-well and the "shelf" character for some of the potentials of the excited states. For K2, the PECs behaved in a similar way and the spectroscopic parameters for the ground and the excited states are in good agreement with the available experimental values. The dissociation energy of K2 was predicted to be De = 4454cm-1, within an agreement of 5cm-1 with the experiments. For Na2, De = 5789cm-1 compared to the experimental value of 6022cm-1. The inclusion of spin-orbit coupling effects resulted in avoided crossings, which affect the PECs. Spin-orbit changes the predicted curves for some excited Ω states arising from ΛS states that overlap each other, affecting their associated vibrational frequencies and bond distances. The current studies of the low-lying states in K2 reveal a similar structure to those of Na2, which suggests the accessibility of long-lived energy storing reservoir states and possible population inversions in K2 following prior experimental work on the reaction of halogen atoms with Na3 to produce excited states of Na2.

Water-mediated ion transport in an anion exchange membrane

Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance. In this work, we use two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules are arranged into successive solvation shells, and we explain how that structure influences the dynamics of bromide ion transport processes in polynorbornene-based materials. We find that the transition to the faster transport mechanism occurs when the reorientation of water molecules in the second solvation shell is fast, allowing a robust hydrogen bond network to form. Our findings provide molecular-level insights into AEMs with inherent transport of halide ions, and help pave the way towards a comprehensive understanding of hydroxide ion transport in AEMs.

Magnetic nanoparticles of Nd2Fe14B prepared by ethanol-assisted wet ball milling technique

The magnetic material Nd2Fe14B is one of the strongest magnetic materials found in nature. The demand for the production of these nanoparticles is significantly high due to their exceptional properties. The aim of the present study is to synthesize magnetic nanoparticles of Nd2Fe14B using ethanol in the wet ball milling technique (WBMT). Nd2Fe14B powder an average particle size(APS) of 730 nm was subjected to wet ball milling in stainless steel cup containing 5 mm diameter steel balls.The powder was milled for 12 h at 400 rpm, with intervals of 15 min and a 15-second pause each time. The morphology of the powder and nanoparticles, crystallinity, changes of the samples under temperature, magnetic properties, and the structural bonds were analyzed using field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), thermogravimetric analysis (TGA), vibrating sample magnetometry (VSM), and Fourier-transform infrared spectroscopy (FTIR).The microstructural images revealed that the shape of the particles changed from flat(730 nm) to spherical(76 nm) after WBMT. The crystallinity results indicated a hexagonal crystal structure, with the average crystallite size being 17.1 nm. In the spectrum of the synthesized Nd2Fe14B nanoparticles, a peak appeared at a wavenumber of 803 cm−1, along with peaks at wavenumbers of 1037 cm−1 and 1083 cm−1, which are associated with the stretching vibrations of Nd-Fe, Fe-B, and Nd-B bonds, respectively. Numerical results of magnetic performance parameters indicated the ferromagnetic properties of the particles(HC = 6097.47, Mr = 34.65 and MS = 49.11).It appears that in WBMT, the operational parameters significantly affect the average crystallite size, saturation magnetization, as well as the size and shape of the nanoparticles. Additionally, the ferromagnetic nature of Nd2Fe14B in the hysteresis loop plays an important role in the thermal stability of the nanoparticles.

Boosting Multicolor Emission Enhancement in Two-Dimensional Covalent-Organic Frameworks via the Pressure-Tuned π-π Stacking Mode.

Covalent-organic frameworks (COFs) are dynamic covalent porous organic materials constructed from emissive molecular organic building blocks. However, most two-dimensional (2D) COFs are nonemissive or weakly emissive in the solid state owing to the intramolecular rotation and vibration together with strong π-π interactions. Herein, we report a pressure strategy to achieve the bright multicolor emission from yellow to red in the 2D triazine triphenyl imine COF (TTI-COF). Intriguingly, the TTI-COF experiences a 24-fold enhancement under a mild pressure of 2.7 GPa compared with the initial state. Joint experimental and theoretical results reveal that the restricted intramolecular chemical bond vibrations and the reduced π-π interactions originating from the offset stacking mode account for the significant pressure-induced emission enhancement. Furthermore, such piezochromic behavior may be ascribed to the decreased energy gap and enhanced intermolecular interaction. Our investigation offers constructive guidelines for designing 2D COF materials with high photoluminescence performance.

Theoretically Guided Development of Excitation-Wavelength-Dependent Multifunctional Phosphor Based on Gallium Vacancy Perturbation.

Constructing multifunctional phosphors grounded in the intricate relationship between energy level structures and luminescent properties has captivated researchers in the luminescent material field. Herein, using the embedded cluster multiconfigurational ab initio method, the energy levels of Bi3+ in the SrLaGa3O7 host at different geometries were calculated, which results in the establishment of complete configurational coordinate curves, yielding breathing mode vibrational frequencies and equilibrium bond lengths for all excited states. These curves supply deep insight into the luminescence properties of Bi3+-doped phosphors and highlight the impact of ions in the second coordination sphere on luminescence. Inspired by the calculated results, we designed SrLaGa3(1-x)O7-δ:0.01 Bi3+ phosphors with different Ga3+ reductions. The artificially introduced gallium vacancy results in perturbed Bi3+ luminescence, as verified by systematic experimental analysis, and causes the material to exhibit a novel greenish-yellow emission band in addition to the original blue band, leading to excitation-wavelength-dependent multicolor emission phosphors. The obtained phosphor displayed a multicolor fluorescent anticounterfeiting function, and a multicolor switching system was designed with the merits of direct visualization and easy identification of encrypted information. Additionally, white light-emitting diodes were fabricated by employing the prepared phosphors and UV chips. These results indicate that the SrLaGa3(1-x)O7-δ:0.01 Bi3+ phosphor has significant potential in both anticounterfeiting and lighting applications. Our study demonstrates the necessity of considering two coordinate spheres of ligands when interpreting the luminescent properties and illustrates the effectiveness of spectral design under theoretical guidance, providing a feasible path for the development of multifunctional phosphors.

Dynamic manipulation of upconversion luminescence by constructing metal–organic framework and lanthanide-doped nanoparticle composites

A strategy was proposed to regulate the upconversion luminescence of upconversion nanoparticles by utilizing the high-energy vibrations of chemical bonds in the structure of MOFs to promote the multi-phonon relaxation processes of Er3+.

Green synthesis and characterization of CuO nanoparticles derived from Pimenta dioica and evaluating its activity against Tobacco streak virus

The synthesis of nanoparticles using plants represents a green and sustainable method that uses natural and non-toxic resources for nanoparticle production. In this study, CuO nanoparticles were synthesized from allspice (Pimenta dioica ), which served as both the capping and reducing agent during synthesis. Synthesised nanoparticles were validated using UV-Vis spectroscopy, X-ray diffraction, FT-IR analysis and Transmission Electron Microscopy (TEM). The monoclinic phase of the synthesised particles was revealed through the X-ray diffraction pattern indicating its crystalline nature. The UV -visible spectrum showed a strong absorbance of UV rays at a wavelength of 294 nm, confirming the presence of CuO nanoparticles. FT-IR analysis identified different functional groups from the phytochemicals in the plant extract used for the green synthesis, with peaks at 424.34 cm-1, 478.35 cm-1, 555.50 cm-1 and 648.08 cm-1 corresponding to Cu-O bond vibrations, thereby confirming the existence of CuO nanoparticles. TEM analysis revealed that the nanoparticles had spherical and hexagonal shapes, with sizes ranging from 10 to 20 nm. The antiviral potential of these nanoparticles was assessed against Tobacco streak virus, isolated from black gram plants, as spray applications at concentrations of 100, 200, 400 and 500 ppm. The preinoculation spray at 500 ppm of CuO nanoparticles, followed by challenge inoculation with the virus, yielded the most effective result, with a reduction of 59.58 % compared to the control. Therefore, the antiviral efficacy of synthesized CuO nanoparticles against plant viruses was established, supporting their potential as a novel strategy for plant management.

Boosting Covalent Organic Framework Luminescence by Suppressing Nonradiative Pathways†

Comprehensive SummaryThe construction of luminescent two‐dimensional (2D) imine‐linked covalent organic frameworks (COFs) is a formidable challenge due to the strong interlayer stacking and bond rotations that typically suppress intramolecular charge transfer (ICT), leading to nonradiative energy dissipation. Herein, three COFs with tailored interlayer distances and bond rotations are designed to modulate the ICT behaviours. The targeted COF (TPAZ‐TPE‐COF) achieved a significantly enhanced photoluminescence quantum yield (PLQY) of 21.22% in the solid state by restricting bond rotation and enlarging the layer distance. This represents a 3.5‐fold and 530.5‐fold improvement over TPAZ‐PYTA‐COF (6.15%), which has a shortened interlayer space, and TPAZ‐PATA‐COF (0.04%), which exhibits strong bond rotations, respectively. Importantly, TPAZ‐TPE‐COF also exhibits exceptional sensing performance for iron ions, with a detection limit at the ppb level. Both experimental and theoretical analyses reveal that the prominent luminescent performance of TPAZ‐TPE‐COF is assigned to the effective suppression of nonradiative pathways, especially those arising from interlayer stacking and bond vibrations. These findings pave the way for deliberate construction of imine‐linked 2D COFs with high PL intensity, thereby expanding the portfolio of luminescent COFs with potential applications in sensing and optoelectronics.

Raman Imaging of Targeted Drug Delivery with DNA-Based Nano-Optical Devices.

Raman spectroscopy (RS) has emerged as a novel optical imaging modality by identifying molecular species through their bond vibrations, offering high specificity and sensitivity in molecule detection. However, its application in intracellular molecular probing has been limited due to challenges in combining vibrational tags with functional probes. DNA nanostructures, known for their high programmability, have been instrumental in fields like biomedicine and nanofabrication. So far, their ability to customize Raman signals remains largely untapped. In this study, a new class of Raman active DNA origami-based hybrid nanodevice (ND) for targeted cancer cell drug delivery and imaging is engineered. The ND is specifically engineered for metastatic prostate cancer treatment, featuring a legumain enzyme-responsive sequence for the controlled release of the chemotherapeutic agent doxorubicin. Integrating RS with precise targeting, the ND enables imaging of aggressive cancer cells and efficient drug delivery with minimal off-target effects. The developed device offers stimuli-responsive behavior, enhanced stability, exceptional tunability, and potent targeting abilities, positioning it as a highly promising strategy for advancing precision cancer imaging and therapy.

Ultrasensitive infrared spectroscopy via vibrational modulation of plasmonic scattering from a nanocavity.

Most molecules and dielectric materials have characteristic bond vibrations or phonon modes in the mid-infrared regime. However, infrared absorption spectroscopy lacks the sensitivity for detecting trace analytes due to the low quantum efficiency of infrared sensors. Here, we report mid-infrared photothermal plasmonic scattering (MIP-PS) spectroscopy to push the infrared detection limit toward nearly a hundred molecules in a plasmonic nanocavity. The plasmon scattering from a nanoparticle-on-film cavity has extremely high sensitivity to the spacing defined by the analyte molecules inside the nanogap. Meanwhile, a 1000-fold infrared light intensity enhancement at the bond vibration frequency further boosts the interaction between mid-IR photons and analyte molecules. MIP-PS spectroscopic detection of nitrile or nitro group in ~130 molecules was demonstrated. This method heralds potential in ultrasensitive bond-selective biosensing and bioimaging.

Conformational changes in DNAand protein biomolecules in the pathogenesis of ischemic stroke

The study assessed conformational changes in DNA and protein biomolecules during ischemic stroke (IS) of varying severity using RAMAN spectroscopy. In patients with IS, the conformational structure of hemoporphyrin changes and, as a consequence, the ratio (I1355/I1550)/(I1375/I1580) (the affinity of hemoglobin for ligands) increases and an increase in I1375/I1172 (change in the conformation of pyrroles) is recorded. Changes in the spectra of genomic DNA are also observed at frequencies caused by stretching vibrations of primary amines (3400 cm–1), secondary amines and hydroxyls involved in hydrogen bonding (3100 cm–1), CH2 groups of sugar phosphates (2900 cm–1) , vibrations of vibrational bonds between nitrogenous bases and sugars (1400 cm–1). During IS, significant changes are observed in the spectra of genomic DNA and hemoglobin, which indicate conformational rearrangements of these molecules. In severe IS, the severity of the detected changes in the spectra of DNA and hemoglobin was maximum.

A promising photocathode for green hydrogen generation from sanitation water without external sacrificing agent: silver-silver oxide/poly(1H-pyrrole) dendritic nanocomposite seeded on poly-1H pyrrole film

Abstract A novel photocathode has shown promise for generating green hydrogen from sanitation water at a rate of 50 µmol/h per 10 cm², using waste water as an electrolyte in a three-electrode cell. This photocathode is composed of two layers: a poly(1H-pyrrole) seeding layer topped with a silver-silver oxide/poly(1H-pyrrole) (Ag-Ag2O-P1HP) dendritic nanocomposite. The nanocomposite exhibits broad light absorption up to 660 nm and possesses a bandgap of 1.8 eV. SEM images reveal that the Ag-Ag2O-P1HP nanocomposite consists of well-ordered semi-spherical nanoparticles, with an average size between 80 and 100 nm. These spherical nanoparticles offer a large surface area, which enhances photon absorption and trapping efficiency. Additionally, the crystalline structure is characterized by a small crystal size of 32 nm, further contributing to the material’s efficiency. Hydrogen generation performance was evaluated by measuring the current density (J ph) under white light and monochromatic light, compared to the dark current (J o). The photocathode’s sensitivity was tested using four different monochromatic wavelengths: 540, 440, 340, and 730 nm. The first three wavelengths – 540, 440, and 340 nm – resulted in high J ph values of −0.19, −0.20, and −0.21 mA/cm², respectively, indicating significant hydrogen production. Conversely, the 730 nm wavelength produced a lower J ph value of −0.17 mA/cm², as the energy at this wavelength is insufficient to induce significant bond vibrations, resulting in limited hydrogen production. The high efficiency, combined with the straightforward fabrication of this photocathode, suggests that it could be scaled up as a prototype for industrial hydrogen generation applications.

Physical, thermal properties, FTIR and Raman spectroscopies as well as γ-ray attenuation capacity of borate glasses doped with Mn2+ ions: Role of CaO/Al2O3 substitution

Calcium aluminium borate glasses (CABM glasses) doped with Mn2+ ions were prepared by the melt quenching process. XRD, physical, thermal features, FTIR, and Raman spectroscopic measurements were performed. Also, the radiation attenuation capacity was evaluated. The following conclusions are drawn from the present study. The amorphous state of CABM glasses was proved by XRD measurements. Density (ρ) of samples varied from 3.827 g/cm3 to 2.766 g/cm3. The refractive index increased as Al concentration increased. The glass transition temperature (Tg) decreased with the presence of aluminium oxide from 5 to 15 mol%. The structural elements BO3 and BO4 were located using the FTIR spectra. The bond vibrations of Ca2+, Mn–O, and Al were supported by their FTIR and Raman band assignments. It has been shown that the lengthening of the Al–O bond in AlO4 is connected with an increase in molar volume. Mass (MAC) attenuation coefficient confirmed the following trend: (CABM0)MAC > (CABM1)MAC > (CABM2)MAC > (CABM3)MAC > (CABM4)MAC. Half (HVL) value layer verified the following order: CABM0 < CABM1 < CABM2 < CABM3 < CABM4. Results concluded that the suggested CABM glasses can be applied for solid state devices and radiation attenuation applications.

Recycling gold mine tailings into eco-friendly backfill material for a coal mine goaf: Performance insights, hydration mechanism, and engineering applications

Recycling gold mine overflow tailings for coal mine filling is crucial for sustainable mining. In this work, an eco-friendly, performance-controllable overflow tailings-fly ash-based backfill material is developed for coal mine filling. The effects of three critical factors, namely, the slurry concentration (SC), cement-sand ratio (C:S), and tailings-fly ash ratio (T:F), on the workability and uniaxial compressive strength (UCS) properties of the novel backfill material are thoroughly investigated, and an optimization of the corresponding formulation is conducted. The optimal formula for the backfill is determined to be a CS of 60 %, a C:S of 0.10, and a T:F of 6:6. The hydration mechanism of the chosen typical mixtures is analyzed via X-ray diffraction (XRD), Scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy, and the results show that a needle-like Aft gel, identified as the major gelatinous product, is intricately intertwined to create an intricate network structure. As the T:F increases, the content of calcium and silicon oxide initially decreases but then increases, and the optimal mixture reaches a minimum value of 63.66 %. The optimum specimen exhibits a peak wavenumber at 1109.46 cm−1 involving a Si-O stretching vibration bond. A comprehensive filling program at the Liangjia Coal Mine is successfully implemented. Approximately 0.27 tons of overflow tailings are utilized for every ton of backfills. The underground core-pulling backfill achieves a peak uniaxial compressive strength (UCS) of 7.56 MPa after 28 d, surpassing design requirements and showing promise for coal mine filling applications. This study is expected to achieve the transformation of a coal mine goaf into a gold mine tailings pond.

Thermoelectric power generator module using n-type Sb₂S₃ and p-type Bi₂Te₃-coated cotton fabric for wearable device applications

Antimony trisulfide (Sb₂S₃), a binary metal chalcogenide, exhibits significant promise for energy conversion applications due to its tunable bandgap and exceptional stability under exposure to moisture and air, making it a strong candidate for thermoelectric applications. In this study, Sb₂S₃ was synthesized via co-precipitation method and subsequently coated onto cotton fabric using a formulated ink. X-ray diffraction (XRD) and scanning electron microscopy (SEM) analyses confirmed its orthorhombic crystalline structure and nanorod-like morphology. Sb₂S₃ was found to possess an indirect bandgap of 1.70 eV in its amorphous phase and 1.52 eV in its crystalline phase. Fourier-transform infrared (FTIR) spectroscopy revealed characteristic peaks at 447 cm⁻1 and 568 cm⁻1, corresponding to the symmetric stretching vibrations of Sb-O and Sb-S bonds, respectively. Current-voltage (I-V) measurements indicated near-ohmic behavior with an electrical conductivity of 2 × 10⁻⁵ S/cm, while Hall effect measurements confirmed its n-type semiconducting nature. The thermoelectric evaluation of Sb₂S₃-coated cotton fabrics demonstrated n-type behavior, with the Seebeck coefficient increasing with temperature, reaching −185 μV/K at 293 K with a notable power factor of 6.845 × 10−4 nW/cmK2. The material also exhibited low thermal conductivity (0.077 W/mK) and an effusivity of 223.95 Ws1/2/m2K. For the first time, a thermoelectric device was successfully fabricated by combining Sb₂S₃ as the n-type material with Bi₂Te₃ as the p-type material. This device, integrated into a wearable hand band, demonstrated an output voltage of 4.7 mV under a temperature difference of approximately 4 °C, highlighting its significant potential for low-power applications in wearable technology. The successful integration of these materials into a flexible substrate underscores their viability in next-generation thermoelectric energy harvesting devices.

A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics.

Several N-heterocyclic carbenes (NHCs) are experimentally observed upon the addition of muonium (Mu), and the hyperfine coupling constants (HFCCs) of muon are measured. Theoretical investigation of Mu has been challenging due to significant quantum effects. Herein, we performed an abinitio path integral molecular dynamics (PIMD) simulation, which accurately considers multi-dimensional quantum effects, to theoretically investigate muoniated 1,3-dihydro-2H-imidazole-2-ylidene (Mu-IY). Our findings indicate that quantum effects have two contradictory contributions: the quantum effect of bond vibrations increases the HFCC values, whereas that of out-of-plane angular vibrations decreases the HFCC values. Moreover, we show that the HFCC values of other NHCs can be predicted without the PIMD simulations by applying the structural changes caused by the quantum effect derived from the PIMD simulations of Mu-IY.

Room‐Temperature Single‐Molecule Infrared Imaging and Spectroscopy through Bond‐Selective Fluorescence

AbstractInfrared (IR) spectroscopy stands as a workhorse for exploring bond vibrations, offering a wealth of chemical insights across diverse frontiers. With increasing focus on the regime of single molecules, obtaining IR‐sensitive information from individual molecules at room temperature would provide essential information about unknown molecular properties. Here, we leverage bond‐selective fluorescence microscopy, facilitated by narrowband picosecond mid‐IR and near‐IR double‐resonance excitation, for high‐throughput mid‐IR structural probing of single molecules. We robustly capture single‐molecule images and analyze the combined polarization dependence, vibrational peaks, linewidths, and lifetimes of probe molecules with representative scaffolds. From bulk to single molecules, we find that vibrational lifetimes remain consistent, while linewidths are narrowed by approximately twofold and anisotropy becomes more pronounced. Additionally, unexpected peak shifts from single molecules were observed, attributed to the generation of new modes due to previously unexplored dimerization, supported by quantum chemistry calculations. These findings underscore the importance of infrared analysis on individual single molecules in ambient environments, offering molecular information crucial for functional imaging and the investigation of the fundamental properties and utilities of luminescent molecules.

Room-Temperature Single-Molecule Infrared Imaging and Spectroscopy through Bond-Selective Fluorescence.

Infrared (IR) spectroscopy stands as a workhorse for exploring bond vibrations, offering a wealth of chemical insights across diverse frontiers. With increasing focus on the regime of single molecules, obtaining IR-sensitive information from individual molecules at room temperature would provide essential information about unknown molecular properties. Here, we leverage bond-selective fluorescence microscopy, facilitated by narrowband picosecond mid-IR and near-IR double-resonance excitation, for high-throughput mid-IR structural probing of single molecules. We robustly capture single-molecule images and analyze the combined polarization dependence, vibrational peaks, linewidths, and lifetimes of probe molecules with representative scaffolds. From bulk to single molecules, we find that vibrational lifetimes remain consistent, while linewidths are narrowed by approximately twofold and anisotropy becomes more pronounced. Additionally, unexpected peak shifts from single molecules were observed, attributed to the generation of new modes due to previously unexplored dimerization, supported by quantum chemistry calculations. These findings underscore the importance of infrared analysis on individual single molecules in ambient environments, offering molecular information crucial for functional imaging and the investigation of the fundamental properties and utilities of luminescent molecules.

Crystal structure, chemical bonds, and microwave dielectric properties of NaZnPO4 ceramic

This study reports the synthesis of NaZnPO4 ceramics using the solid-state reaction method and investigates their microwave dielectric properties for the first time. XRD analysis confirmed the formation of single-phase NaZnPO4 ceramic with a monoclinic structure. Among the samples, the one sintered at 850 °C exhibited the highest relative density of 95.4% and demonstrated excellent microwave dielectric properties, including a εr of 6.4, a Q × f of 49,500 GHz, and a τf of -47.3 ppm/°C. The measured εr values closely aligned with theoretical predictions, suggesting that molecular polarization significantly influences the relative dielectric constant. Furthermore, variations in sintering temperature primarily affected εr and Q × f through changes in relative density. Utilizing the P-V-L theory, we elucidated the relationship between chemical bond parameters and microwave dielectric properties, establishing that the P-O bond plays a dominant role in the dielectric behavior of the ceramics. Additionally, Raman spectroscopy results indicated that P-O bond vibrations predominated the entire spectrum.

Inkjet printing of polyurethane micro/nanofibers using TiO2 and Ag NPs on as‐spun mats for enhancing tissue engineering applications

AbstractThis study demonstrates the use of inkjet printing technology to directly deposit nanoparticles (NPs) onto polyurethane (PU) micro/nanofibers. The biocompatibility of as‐spun fibers was enhanced by depositing titanium dioxide (TiO2) and silver (Ag) NPs, which were synthesized using quince apple extract. The scanning electron microscope showed the presence of NPs on printed fibers. The Fourier Transform Infrared Spectroscopy (FTIR) analysis revealed a vibrational bond of TiOO around 564.5 cm−1 and broadness in a peak around 3458.8 cm−1 due to printed NPs. A significant decrease in the contact angle from 106.2 ± 1.1° to 73.1 ± 1.0° was observed. The printing also altered the tensile properties of pristine PU mats. An increase in the tensile strength from 6.48 to 7.83 MPa was seen. The printed mats having Ag NPs showed inhibitory properties against gram‐positive and negative bacterial strains. The maximum inhibition zones measuring 10.4 ± 0.10 mm against Escherichia coli and 10.1 ± 0.06 mm against Staphylococcus aureus were observed. The in‐vitro studies showed higher cellular viability in printed nanofibers. Moreover, the cell attachment results using 4,6‐diamidino‐2‐phenylindole (DAPI) staining revealed a uniform distribution of cells in TiO2 and Ag NPs deposited mats. The inkjet printing can be a simple technique to post‐modify micro/nanofiber with different materials to create an advanced biocompatible material.