Computational study of IR,Raman, and NMR spectra of 4-methylmethcathinone drug

In the current study, the elastic and plastic properties of the 2 × 2 and 3 × 3 pristine and transition metal (TM)-doped antimonene are studied through DFT calculations. Sc, Ti, V, Cr, Fe, Co, Ni, Cu, and Zn atoms are selected as the doping atoms. It was observed that Young’s and bulk moduli of both 2 × 2 and 3 × 3 pristine structure would decrease while affected by the doping atoms. The highest reduction in the Young’s and bulk moduli of the 2 × 2 nanosheets has occurred in the Cr- and Ti-doped structures, respectively, while the same reduction was observed in the V- and Ti-doped structures in the 3 × 3 nanosheets. In addition, it was shown that all of the investigated structures express isotropic behavior since the obtained Young’s moduli of these nanostructures have negligible difference along armchair and zigzag directions. Finally, the loading is further increased to investigate the plastic behavior of these structures. The results showed that except for 2 × 2 Sc-doped structure under biaxial loading, the yield strain of all doped nanosheets would decrease under uniaxial and biaxial loadings. The highest reduction in the yield strain of the 2 × 2 nanosheets under biaxial loading has been observed in Cu-doped nanosheet while in 3 × 3 nanosheets, the highest reduction has occurred in Cu-, Fe-, and Zn-doped nanosheets under the same condition. As for the yield strain of the doped 2 × 2 nanosheets while affected by the uniaxial loading, Cu- and Zn-doped nanosheets experienced the highest reduction while in 3 × 3 nanosheets, the highest reduction has been observed for Cr-doped nanosheet under the same condition.

     

Tunable Mid-Infrared Optical Properties of Monolayer Black Phosphorus Through Au Nanotriangle Arrays via Electric Field Reflection and Surface Plasmon Polaritons

A metamaterial system composed of monolayer black phosphorus and Au triangle arrays is designed. Absorptivity, transmittivity, and reflectivity are investigated in mid-infrared regime. A low transmissivity and high absorptivity can be obtained via surface plasmon polaritons at the black phosphorus and Au triangle array interface. By changing the geometrical parameters, such as angle magnitude and slit width of Au triangle, we can modulate the transmissivity, reflectivity and absorptivity properties. Different from other previous work, it is found the zigzag direction has a better photoresponse than that armchair by changing the slit width. The electric field of the external radiation field is reflected at the Au triangle edges. Thus, electric field component perpendicular to the polarization direction generates, which can also lead to surface plasmon polaritons and is not researched in others’ work. With increase in the angle of Au triangle, transmittivity (or absorptivity) for armchair direction has a blue shift and for zigzag direction has a red shift. The transmittivity decrease ( or absorptivity increase ) for special wavelength caused by the surface plasmon polaritons may be applied to design filter devices.

     

Ultrasensitive and Tunable Sensor Based on Plasmon-Induced Transparency in a Black Phosphorus Metasurface

We propose an ultrasensitive and tunable mid-infrared sensor based on plasmon-induced transparency (PIT) in a monolayer black phosphorus metasurface. Results show that there are two PIT windows, each of which occurs when the long axis of the metasurface is placed along the MBP’s armchair and zigzag crystal directions, respectively. The corresponding sensors based on these PIT effects show high sensitivities of 7.62 THz/RIU and 7.36 THz/RIU. Both PIT frequencies can be tuned statically by varying the geometric parameters or dynamically by changing the electron doping of monolayer black phosphorus, making the sensors adaptable to tackle with a variety of scenarios. We expect that this work will advance the engineering of metasurfaces based on monolayer black phosphorus and promote their sensing applications.

     

Probing Cell Structure Responses Through a Shear and Stretching Mechanical Stimulation Technique

Cells are complex, dynamic systems that respond to various in vivo stimuli including chemical, mechanical, and scaffolding alterations. The influence of mechanics on cells is especially important in physiological areas that dictate what modes of mechanics exist. Complex, multivariate physiological responses can result from multi-factorial, multi-mode mechanics, including tension, compression, or shear stresses. In this study, we present a novel device based on elastomeric materials that allowed us to stimulate NIH 3T3 fibroblasts through uniaxial strip stretching or shear fluid flow. Cell shape and structural response was observed using conventional approaches such as fluorescent microscopy. Cell orientation and actin cytoskeleton alignment along the direction of applied force were observed to occur after an initial 3 h time period for shear fluid flow and static uniaxial strip stretching experiments although these two directions of alignment were oriented orthogonal relative to each other. This response was then followed by an increasingly pronounced cell and actin cytoskeleton alignment parallel to the direction of force after 6, 12, and 24 h, with 85% of the cells aligned along the direction of force after 24 h. These results indicate that our novel device could be implemented to study the effects of multiple modes of mechanical stimulation on living cells while probing their structural response especially with respect to competing directions of alignment and orientation under these different modes of mechanical stimulation. We believe that this will be important in a diversity of fields including cell mechanotransduction, cell–material interactions, biophysics, and tissue engineering.     

Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach

Self-consistent-charge density-functional tight-binding (SCC-DFTB) approximated method was employed to investigate the structural, mechanical and electronic properties of the zigzag and armchair nano-fibriform silica (SNTs) and their outer surface organic modified derivatives (MSNTs) with internal radii in the range of 8 to 36 Å. The strain energy curves showed that the nanotubes structures are energetically more stable compared to the respective sheet structures. External hydroxyl dihedral angles in silica nanotubes have small influence, about 0.5 meV.atom^?1, in the strain energy curve tendency of those materials favoring the zigzag chirality. The chemical modification of outer surface of SNTs by dimethyl silane group affects their relative stability favoring the armchair chirality in approximately 2 meV.atom^?1. MSNTs have axial elastic constants, Young’s moduli, determined at the harmonic approximation, around 100 GPa smaller than the respective SNTs. The Young’s moduli of zigzag and armchair SNTs are in the range of 150–195 GPa and 232–260 GPa, respectively. And for the zigzag and armchair MSNTs these values are in the range of 77–89 and 110–140 GPa, respectively. The SNTs and MSNTs were characterized as insulators with band gaps around 8–10 eV.

Varying degrees of nonlinear mechanical behavior arising from geometric differences of urogynecological meshes

Synthetic polypropylene meshes were designed to restore pelvic organ support for women suffering from pelvic organ prolapse; however, the FDA released two notifications regarding potential complications associated with mesh implantation. Our aim was to characterize the structural properties of Restorelle and UltraPro subjected to uniaxial tension along perpendicular directions, and then model the tensile behavior of these meshes utilizing a co-rotational finite element model, with an imbedded linear or fiber-recruitment local stress–strain relationship. Both meshes exhibited a highly nonlinear stress–strain behavior; Restorelle had no significant differences between the two perpendicular directions, while UltraPro had a 93% difference in the low (initial) stiffness (p=0.009) between loading directions. Our model predicted that early alignment of the mesh segments in the loading direction and subsequent stretching could explain the observed nonlinear tensile behavior. However, a nonlinear stress–strain response in the stretching regime, that may be inherent to the mesh segment, was required to better capture experimental results. Utilizing a nonlinear fiber recruitment model with two parameters A and B, we observed improved agreement between the simulations and the experimental results. An inverse analysis found A=120 MPa and B=1.75 for Restorelle (RMSE=0.36). This approach yielded A=30 MPa and B=3.5 for UltraPro along one direction (RMSE=0.652), while the perpendicular orientation resulted in A=130 MPa and B=4.75 (RMSE=4.36). From the uniaxial protocol, Restorelle was found to have little variance in structural properties along these two perpendicular directions; however, UltraPro was found to behave anisotropically.     

New Approach of Plasmonically Induced Reflectance in a Planar Metamaterial for Plasmonic Sensing Applications

We theoretically demonstrate and investigate plasmonically induced reflectance (PIR) in a new planar metamaterial with two completely different approaches. Here, we not only show that broken symmetry is a general strategy to create electromagnetically induced reflectance (EIR)-like effect but also demonstrate that the nanoplasmonic EIR can be realized even without broken symmetry via the excitation of the higher-order plasmonic modes in the same designed planar metamaterial. In nanophotonics, plasmonic structures enable large field strengths within small mode volumes. Therefore, combining EIR with nanoplasmonics would open up the way toward ultracompact sensors with extremely high sensitivity. In the second approach of creating the PIR of our proposed nanostructure, the restrictions on size are partially relaxed, making fabrication much easier. Their interactions and coupling between plasmonic modes are investigated in detail by analyzing field distributions and spectral responses. Also, we show that the PIR frequency position depended very sensitively on the dielectric surrounding. Furthermore, the narrow and fully modulated PIR features due to the extraordinary reduction of damping may serve for designing novel devices in the field of chemical and biomedical sensing.

     

Carbon doped boron phosphide nanotubes: A computational study

A computational study based on density functional theory (DFT) calculations has been performed to investigate the properties of the electronic structure of carbon doped boron phosphide nanotube (C-doped BPNT). Pristine and the C-doped structures of two representative (6,0) zigzag and (4,4) armchair BPNTs have been investigated. At first, the geometries of the structures have been allowed to relax by optimization. Subsequently, NMR parameters have been calculated in the optimized structures. The results indicated that the influence of C-doping was more significant on the geometries of the zigzag model than the armchair one. The difference of band gap energies between the pristine and C-doped armchair BPNT was larger than the zigzag model. Significant differences of NMR parameters of those nuclei directly contributed to the C-doping atoms have been observed.     

Uncertainties of synchrotron microCT-based digital volume correlation bone strain measurements under simulated deformation

Digital Volume Correlation (DVC) is used to measure internal displacements and strains in bone. Recent studies have shown that Synchrotron radiation micro-computed tomography (SR-microCT) can improve the accuracy and precision of DVC. However, only zero-strain or virtually-moved test have been used to quantify the DVC uncertainties, leading to potential underestimation of the measurement errors.In this study, for the first time, the uncertainties of a global DVC approach have been evaluated on repeated SR-microCT scans of bovine cortical bone (voxel size: 1.6 μm), which were virtually deformed for different magnitudes and along different directions.The results showed that systematic and random errors of the normal strain components along the deformation direction were higher than the errors along unstrained directions. The systematic percentage errors were smaller for larger virtual deformations. The random percentage error was in the order of 10% of the virtual deformation. However, higher errors were localized at the boundary of the volumes of interest, perpendicular to the deformation direction. When only the central region of the samples was considered (100 µm layers removed from the borders where the deformation was applied), the errors in the direction of virtual deformation were comparable to the errors in the unstrained directions.In conclusion, the method presented to estimate the uncertainties of DVC is suitable for testing anisotropic specimens as cortical bone. The good agreement between the uncertainties in measurements of strain components obtained with this approach and with the simpler zero-strain-test suggests that the latter is adequate in the tested deformation scenarios.     

Plasmonic Properties of Gold Nanostructures on Gold Film

This paper reports on a systematic study of the plasmonic properties of periodic arrays of gold cylindrical nanoparticles in contact with a gold thin film. Depending on the gold film thickness, it observes several plasmon bands. Using a simple analytical model, it is able to assign all these modes and determine that they are due to the coupling of the grating diffraction orders with the propagating surface plasmons travelling along the film. With finite difference time domain (FDTD) simulations, it demonstrates that large field enhancement occurs at the surface of the nanocylinders due to the resonant excitation of these modes. By tilting the sample, it also observes the evolution of the spectral position of these modes and their tuning through nearly the whole visible range is possible. Such plasmonic substrates combining both advantages of the propagative and localised surface plasmons could have large applications in enhanced spectroscopies.

     

Experimental investigations of the human oesophagus: anisotropic properties of the embalmed mucosa–submucosa layer under large deformation

Mechanical characterisation of the layer-specific, viscoelastic properties of the human oesophagus is crucial in furthering the development of devices emerging in the field, such as robotic endoscopic biopsy devices, as well as in enhancing the realism, and therefore effectiveness, of surgical simulations. In this study, the viscoelastic and stress-softening behaviour of the passive human oesophagus was investigated through ex vivo cyclic mechanical tests. Due to restrictions placed on the laboratory as a result of COVID-19, only oesophagi from cadavers fixed in formalin were allowed for testing. Three oesophagi in total were separated into their two main layers and the mucosa–submucosa layer was investigated. A series of uniaxial tensile tests were conducted in the form of increasing stretch level cyclic tests at two different strain rates: 1% s\(^{-1}\) and 10% s\(^{-1}\). Rectangular samples in both the longitudinal and circumferential directions were tested to observe any anisotropy. Histological analysis was also performed through a variety of staining methods. Overall, the longitudinal direction was found to be much stiffer than the circumferential direction. Stress-softening was observed in both directions, as well as permanent set and hysteresis. Strain rate-dependent behaviour was also apparent in the two directions, with an increase in strain rate resulting in an increase in stiffness. This strain rate dependency was more pronounced in the longitudinal direction than the circumferential direction. Finally, the results were discussed in regard to the histological content of the layer, and the behaviour was modelled and validated using a visco-hyperelastic matrix-fibre model.

     

A microscale anisotropic biaxial cell stretching device for applications in mechanobiology

A multi-layered polydimethylsiloxane microfluidic device with an integrated suspended membrane has been fabricated that allows dynamic and multi-axial mechanical deformation and simultaneous live-cell microscopy imaging. The transparent membrane’s strain field can be controlled independently along two orthogonal directions. Human foreskin fibroblasts were immobilized on the membrane’s surface and stretched along two orthogonal directions sequentially while performing live-cell imaging. Cyclic deformation of the cells induced a reversible reorientation perpendicular to the direction of the applied strain. Cells remained viable in the microdevice for several days. As opposed to existing microfluidic or macroscale stretching devices, this device can impose changing, anisotropic and time-varying strain fields in order to more closely mimic the complexities of strains occurring in vivo.     

Anisotropy of Bullet-Shaped Magnetite Nanoparticles in the Magnetotactic Bacteria Desulfovibrio magneticus sp. Strain RS-1

Magnetotactic bacteria (MTB) build magnetic nanoparticles in chain configuration to generate a permanent dipole in their cells as a tool to sense the Earth’s magnetic field for navigation toward favorable habitats. The majority of known MTB align their nanoparticles along the magnetic easy axes so that the directions of the uniaxial symmetry and of the magnetocrystalline anisotropy coincide. Desulfovibrio magneticus sp. strain RS-1 forms bullet-shaped magnetite nanoparticles aligned along their (100) magnetocrystalline hard axis, a configuration energetically unfavorable for formation of strong dipoles. We used ferromagnetic resonance spectroscopy to quantitatively determine the magnetocrystalline and uniaxial anisotropy fields of the magnetic assemblies as indicators for a cellular dipole with stable direction in strain RS-1. Experimental and simulated ferromagnetic resonance spectral data indicate that the negative effect of the configuration is balanced by the bullet-shaped morphology of the nanoparticles, which generates a pronounced uniaxial anisotropy field in each magnetosome. The quantitative comparison with anisotropy fields of Magnetospirillum gryphiswaldense, a model MTB with equidimensional magnetite particles aligned along their (111) magnetic easy axes in well-organized chain assemblies, shows that the effectiveness of the dipole is similar to that in RS-1. From a physical perspective, this could be a reason for the persistency of bullet-shaped magnetosomes during the evolutionary development of magnetotaxis in MTB.     

Optothermally Controlled Charge Transfer Plasmons in Au-Ge<Subscript>2</Subscript>Sb<Subscript>2</Subscript>Te<Subscript>5</Subscript> Core-Shell Dimers

Functional and reversible plasmonic resonances across the visible and near-infrared spectrum have opened new avenues for developing advanced next-generation nanophotonic devices. In this study, by using optothermally controlled phase-change material (PCM) for plasmonic nanostructures, we successfully induced highly tunable charge transfer plasmon (CTP) resonance modes. To this end, we have chosen a two-member dimer assembly consisting of gold cores and Ge₂Sb₂Te₅ (GST) shells in distant, touching, and overlapping regimes. We show that switching between amorphous (dielectric) and crystalline (conductive) phases of GST allows for achieving tunable dipolar and CTP resonances and enables an effective interplay between these modes along the near-infrared spectrum. By analyzing electromagnetically calculated spectral responses for the dimer antenna in tunneling and direct charge transfer regimes, we confirmed that the induced CTPs in touching and overlapping regimes are highly controllable and pronounced in comparison to the quantum tunneling regime. We also use the precise, fast, and controllable switching between dipolar and CTP resonant modes to develop a telecommunication switch based on a simple metallodielectric dimer. The proposed structures can help designing optothermally controlled devices without morphological variations in the geometry of the design, and having strong potential for advanced plasmon modulation and fast data routing.     

Proposing a Radial Basis Function and CSDM Indices to Predict the Traumatic Brain Injury Risk

BackgroundMany head injury indices and finite element (FE) head models have been proposed to predict traumatic brain injury (TBI). Although FE head models are suitable methods with high accuracy, they are computationally intensive. Head motion-based brain injury criteria are usually fast tools with lower accuracy. So, the objective of this study is to propose new criteria along with an artificial neural network model to predict TBI risks, which can be fast and accurate.MethodsFor this purpose, 250 FE head simulations have been carried out at 5 magnitudes and 50 rotational impact directions using the SIMon model. The effects of directions and magnitudes of rotational impacts were assessed for cumulative strain damage measure (CSDM) values. Next, statistical analysis and neural network were applied to predict CSDM values.ResultsThe results of the present research showed that the direction of rotation in the sagittal and frontal planes had a considerable effect on the CSDM values. Furthermore, new brain injury indices and a radial basis function neural network have been proposed to predict CSDM values which having high correlation coefficients with SIMon responses.ConclusionsThe results of this research demonstrated that rotational impact directions should be used to develop new head injury criteria being able to predict CSDM values. However, findings of present research proved that head motion-based brain injury criteria and RBF network can be used to predict FE head model responses with high speed and accuracy.     

Human annulus fibrosus material properties from biaxial testing and constitutive modeling are altered with degeneration

The annulus fibrosus (AF) of the intervertebral disk undergoes large and multidirectional stresses and strains. Uniaxial tensile tests are limited for measuring AF material properties, because freely contracting edges can prevent fiber stretch and are not representative of in situ boundary conditions. The objectives of this study were to measure human AF biaxial tensile mechanics and to apply and validate a constitutive model to determine material properties. Biaxial tensile tests were performed on samples oriented along the circumferential–axial and the radial–axial directions. Data were fit to a structurally motivated anisotropic hyperelastic model composed of isotropic extra-fibrillar matrix, nonlinear fibers, and fiber–matrix interactions (FMI) normal to the fibers. The validated model was used to simulate shear and uniaxial tensile behavior, to investigate AF structure–function, and to quantify the effect of degeneration. The biaxial stress–strain response was described well by the model (R ²?>?0.9). The model showed that the parameters for fiber nonlinearity and the normal FMI correlated with degeneration, resulting in an elongated toe-region and lower stiffness with degeneration. The model simulations in shear and uniaxial tension successfully matched previously published circumferential direction Young’s modulus, provided an explanation for the low values in previously published axial direction Young’s modulus, and was able to simulate shear mechanics. The normal FMI were important contributors to stress and changed with degeneration, therefore, their microstructural and compositional source should be investigated. Finally, the biaxial mechanical data and constitutive model can be incorporated into a disk finite element model to provide improved quantification of disk mechanics.     

Design of a Slit-Groove Coupler for Unidirectional Excitation of the Guided Surface Plasmon Polaritons Through a Plasmonic Slot Waveguide

In this paper, a plasmonic-photonic nanostructure has been introduced for efficient unidirectional coupling of free-space radiation to surface plasmon polariton (SPP) waves under normal illumination on a subwavelength slit. The structure consists of a conventional metallic slit-groove nanostructure integrated with a plasmonic waveguide to support SPP waves along the desired direction with a remarkable lateral confinement. The unidirectional coupling is achieved by using an integrated plasmonic distributed reflector designed under Bragg condition. This reflector basically distributes part of the light coupled through the slit into the SPP modes of the waveguide. Numerical simulations show that up to 26 % of the normally incident light couples to the transversely localized field of the surface plasmon. In addition, the ratio of mode current density of the surface plasmon, launched in the desired direction, to that in the opposite direction can reach about 23 times. This structure shows a 2.5-fold improvement in coupling efficiency relative to a standard slit-groove structure. Also, the transmission distance for the new nanostructure is shown to be more than 8 times greater than that of the standard nanostructure.     

Self-Referencing Plasmonic Array Sensors

A self-referencing plasmonic platform is proposed and analyzed. By introducing a thin gold layer below a periodic two-dimensional nano-grating, the structure supports multiple modes including localized surface plasmon resonance (LSPR), surface plasmon resonance (SPR), and Fabry-Perot resonances. These modes get coupled to each other creating multiple Fano resonances. A coupled mode between the LSPR and SPR responses is spatially separated from the sensor surface and is not sensitive to refractive index changes in the surrounding materials or surface attachments. This mode can be used for self-referencing the measurements. In contrast, the LSPR dominant mode shifts in wavelength when the refractive index of the surrounding medium is changed. The proposed structure is easy to fabricate using conventional lithography and electron beam deposition methods. A bulk sensitivity of 429 nm/RIU is achieved. The sensor also has the ability to detect nanometer thick surface attachments on the top of the grating.

     

Fiber kinematics of small intestinal submucosa under biaxial and uniaxial stretch

Improving our understanding of the design requirements of biologically derived collagenous scaffolds is necessary for their effective use in tissue reconstruction. In the present study, the collagen fiber kinematics of small intestinal submucosa (SIS) was quantified using small angle light scattering (SALS) while the specimen was subjected to prescribed uniaxial or biaxial strain paths. A modified biaxial stretching device based on Billiar and Sacks (J. Biomech., 30, pp. 753-7, 1997) was used, with a real-time analysis of the fiber kinematics made possible due to the natural translucency of SIS. Results indicated that the angular distribution of collagen fibers in specimens subjected to 10% equibiaxial strain was not significantly different from the initial unloaded condition, regardless of the loading path (p=0.31). Both 10% strip biaxial stretch and uniaxial stretches of greater than 5% in the preferred fiber direction led to an increase in the collagen fiber alignment along the same direction, while 10% strip biaxial stretch in the cross preferred fiber direction led to a broadening of the distribution. While an affine deformation model accurately predicted the experimental findings for a biaxial strain state, uniaxial stretch paths were not accurately predicted. Nonaffine structural models will be necessary to fully predict the fiber kinematics under large uniaxial strains in SIS.     

In-Plane and Out-of-Plane Plasmons in Random Silver Nanoisland Films

Effective permittivity of closely spaced random nanoparticles supported by a substrate has been calculated using a modified Yamaguchi’s model (MYM) which involves the exact expression of a local field outside a metal nanoparticle (NP) along with the effective-medium approach. Pulsed laser deposition has been used to deposit silver nanoisland films on SiO₂ substrates. In-plane and out-of-plane plasmonic responses have been calculated using MYM for various filling fractions and the results are compared with those obtained from spectroscopic ellipsometry. Distinct features of out-of-plane and in-plane plasmons are observed with an spectroscopic ellipsometer and their behavior is supported by the present theoretical investigation. The comparison of the effective dielectric constants of the films obtained from ellipsometry data with those calculated using MYM shows uniaxial optical anisotropy in our case. The calculated morphological parameters (filling fraction, aspect ratio, and average particle size) using MYM are also found to be consistent with those obtained from FESEM images.