Designing optical glasses by machine learning coupled with a genetic algorithm

Engineering new glass compositions have experienced a sturdy tendency to move forward from (educated) trial-and-error to data- and simulation-driven strategies. In this work, we developed a computer program that combines data-driven predictive models (in this case, neural networks) with a genetic algorithm to design glass compositions with desired combinations of properties. First, we induced predictive models for the glass transition temperature (T_g) using a dataset of 45,302 compositions with 39 different chemical elements, and for the refractive index (n_d) using a dataset of 41,225 compositions with 38 different chemical elements. Then, we searched for relevant glass compositions using a genetic algorithm informed by a design trend of glasses having high n_d (1.7 or more) and low T_g (500 °C or less). Two candidate compositions suggested by the combined algorithms were selected and produced in the laboratory. These compositions are significantly different from those in the datasets used to induce the predictive models, showing that the used method is indeed capable of exploration. Both glasses met the constraints of the work, which supports the proposed framework. Therefore, this new tool can be immediately used for accelerating the design of new glasses. These results are a stepping stone in the pathway of machine learning-guided design of novel glasses.     

Influence of Al3+ doping for V5+ on the structural,optical, thermal and electrical properties of V2-xAlxO5-δ (x=0–0.20) ceramics

This paper reports an investigation on the structure-properties correlation of trivalent metal oxide (Al₂O₃)-doped V₂O₅ ceramics synthesized by the melt-quench technique. XRD patterns confirmed a single orthorhombic V₂O₅ phase formation with increasing strain on the doping of Al₂O₃ in place of V₂O₅ in the samples estimated by Williamson-Hall analysis. FTIR and Raman investigations revealed a structural change as [VO₅] polyhedra converts into [VO₄] polyhedra on the doping of Al₂O₃ into V₂O₅. The optical band gap was found in a wide semiconductor range as confirmed by UV–visible spectroscopy analysis. The thermal and conductivity behavior of the prepared samples were studied using thermal gravimetric analysis (TGA) and impedance analyzer, respectively. All the prepared ceramics exhibit good DC conductivity (0.22–0.36 Sm^-1) at 400 ?C. These materials can be considered for intermediate temperature solid oxide fuel cell (IT-SOFC)/battery applications due to their good conductivity and good thermal stability.     

Spray pressure variation effect on the properties of CdS thin films for photodetector applications

Herein, we report the photosensing property of CdS thin films. CdS thin films were coated onto glass substrates via a spray pyrolysis method using different spray pressures. Prepared films were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), and optical and photoluminescence spectroscopy. XRD analysis demonstrated the growth of crystalline CdS films with crystallite sizes varying from 26 to 29 nm depending on the pressure. The SEM and EDAX analyses revealed nearly-stoichiometric CdS films with smooth surfaces and slight variation in grain morphology due to pressure changes. Optical measurements showed a direct bandgap varying from 2.37 eV to 2.42 eV due to pressure changes. A photodetector was also fabricated using the grown CdS films; the fabricated photodetector exhibited good performance depending on the spray pressure. A spray pressure of 1.5 GPa resulted in high photoresponsivity and external quantum efficiency.     

On optical flow techniques applied to breaking surges

Surface wave breaking is a challenging two-phase flow process which plays an important role in numerous physical processes. A highly-turbulent unsteady breaking surge was investigated experimentally in a large facility, and substantial aeration occurred in the roller. The application of three optical flow techniques (Lucas-Kanade, Horn-Schunck and Farnback) to the air-water region was tested. The results indicated that the Farnback technique provided most accurate results, although some misleading results could be obtained near the air-water boundaries of the roller. The bore generation by a rapid gate closure showed a highly-unsteady complicated velocity field, with substantial free-surface deformations, wave breaking and formation of large coherent structures before the surge detached from the gate. Further upstream, the surge propagated as a hydraulic jump in translation and the data showed a marked shear region with a recirculation zone above, showing air-water flow features comparable to stationary hydraulic jumps. The upper and lower bounds of air-water flow region yielded data implying an air-to-water velocity ratio about 4–5 for a Froude number Fr₁ = 2.1.     

Residual strain in cadmium telluride/gallium arsenide (001) heterostructures as a function of temperature

Optical studies of residual strain in cadmium telluride (CdTe) films grown using molecular beam epitaxy on gallium arsenide (GaAs) substrate have been performed using photoreflectance techniques. Measurements have been conducted to determine the fundamental transition energy, heavy-hole and light-hole transition energy critical-point parameters in a range of temperatures between 12 and 300 K. There are problems inherent in the fabrication of optoelectronic devices using high-quality CdTe films, due to strain effects resulting from both the lattice mismatch (CdTe: 14.6%) and the thermal expansion coefficient difference. The CdTe film exhibits compressive stress causing valence-band splitting for light and heavy holes. We have used different models to fit the obtained experimental data and, although the critical thickness for the CdTe has been surpassed, the strain due to the lattice mismatch is still significant. However, the strain due to the thermal expansion is dominant. We have found that the fundamental transition energy, E₀, is affected by the compressive strain and the characteristic values are smaller than those reported. In addition, the total strain is compressive for the full measured range, since the strain due to the lattice mismatch is one order of magnitude higher than that calculated from the thermal expansion.     

Cell-Free Synthesis of Selenoproteins in High Yield and Purity for Selective Protein Tagging

The selenol group of selenocysteine is much more nucleophilic than the thiol group of cysteine. Selenocysteine residues in proteins thus offer reactive points for rapid post-translational modification. Herein, we show that selenoproteins can be expressed in high yield and purity by cell-free protein synthesis by global substitution of cysteine by selenocysteine. Complete alkylation of solvent-exposed selenocysteine residues was achieved in 10 minutes with 4-chloromethylene dipicolinic acid (4Cl-MDPA) under conditions that left cysteine residues unchanged even after overnight incubation. Gd^III−Gd^III distances measured by double electron–electron resonance (DEER) experiments of maltose binding protein (MBP) containing two selenocysteine residues tagged with 4Cl-MDPA-Gd^III were indistinguishable from Gd^III−Gd^III distances measured of MBP containing cysteine reacted with 4Br-MDPA tags.     

Excited-state absorption of meso-tetrasulfonatophenyl porphyrin: Effects of pH and micelles

The influence of the environment on the excited state transitions of meso-tetrakis(p-sulfonatophenyl) porphyrin (TPPS) is reported. TPPS was investigated in protonated and non-protonated forms, and in the presence of the cationic cetyltrimethylammonium bromide (CTAB) micelles. The singlet excited-state absorption spectra were measured by using the white-light continuum Z-scan technique and the triplet–triplet absorption spectra were acquired employing an association of laser flash photolysis and Z-scan techniques. Our results show that the perseveration of the molecular symmetry, upon excitation, depends on the state of multiplicity of the molecules, as well as on the environment and structural characteristics of the porphyrin. Additionally, it was observed that for excited molecules, the ring distortion caused by the protonation of porphyrin ring has great influence on the changes observed for the symmetry and vibronic structure. The results clearly show that the porphyrin investigated is a promising candidate for optical limiting applications for all investigated environments.     

Optical properties and conductivity of PEDOT:PSS films treated by polyethylenimine solution for organic solar cells

We report on conductivity and optical property of three different types of poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) films [pristine PH1000 film (PH1000-p), with 5 wt.% ethylene glycol additive (PH1000-EG) and with sulfuric acid post-treatment (PH1000-SA)] before and after polyethylenimine (PEI) treatment. The PEI is found to decrease the conductivity of all the PEDOT:PSS films. The processing solvent of 2-methoxyethanol is found to significantly enhance the conductivity of PH1000-p from 1.1 up to 744 S/cm while the processing solvent of isopropanol or water does not change the conductivity of PH1000-p much. As for the optical properties, the PEI treatment slightly changes the transmittance and reflectance of PH1000-p and PH1000-EG films, while the PEI leads to an substantial increase of the absorptance in the spectral region of 400–1100 nm of the PH1000-SA films. Though the optical property and conductivity of the three different types of PEDOT:PSS films vary with the PEI treatment, the treated PEDOT:PSS films exhibit similar low work function. We demonstrate solar cells with a simple device structure of glass/low-WF PEDOT:PSS/P3HT:ICBA/high-WF PEDOT:PSS cells that exhibit good performance with open-circuit voltage of 0.82 V and fill factor up to 0.62 under 100 mW/cm² white light illumination.     

Clinical significance of contact lens related changes of ocular surface tissue observed on optical coherence images

PurposeTo investigate the relationship between the real contact lens imprint into the conjunctival tissue, observed by optical coherence tomography (OCT) and conjunctival staining and contact lens wearing comfort.Methods17 participants (mean age = 26.6 SD ± 3.6 years; 7 females) were fitted with three different contact lenses base curves of the same silicone hydrogel custom lens type (Visell 50; Hecht Contactlinsen, Au, Germany) in a randomised order. One lens was optimally fitted according to the manufacturer's recommendation, one fitted 0.4 mm flatter and one fitted 0.4 mm steeper. After 4 h of lens wear the contact lens edge in the area of the conjunctiva was imaged nasally and temporally using OCT (Optovue iVue SD-OCT). To correct the artefact due to optical distortion with OCT, the imprint of all worn lenses was measured on a glass plate afterwards. Conjunctival staining in the limbal region after 4 h of lens wear was classified using the CCLRU Grading Scale. Comfort scoring was based on visual analog scales from 0 (very poor) to 100 (excellent).ResultsThe mean conjunctival imprint of all contact lens edges was 32.0 ± 8.1 μm before and 7.3 ± 6.5 μm after distortion correction of the OCT images. The distortion corrected conjunctival imprint with the 0.4 mm steeper lens (11.5 ± 6.2 μm) was statistically significantly greater compared to the optimally fitted lens (6.5 ± 5.9 μm) (One-way ANOVA followed Tukey-test; p = 0.017) and greater compared to the 0.4 mm flatter lens (3.9 ± 5.3 μm) (p < 0.001). There was no statistically significant difference between the optimally fitted lens and the 0.4 mm flatter lens (p = 0.209). The nasally measured imprint (11.4 ± 9.0 μm) was significantly greater than the temporally measured (3.3 ± 7.6 μm) (p < 0.001). There was no statistically significant correlation between the amount of conjunctival imprint and the graded conjunctival staining (p = 0.346) or the wearer’s comfort (p = 0.735).ConclusionsContact lens edges imaged by OCT exhibited displacement artefacts. The observed conjunctival imprints are a combination of real conjunctival compression and artefacts. A deeper imprint of the contact lens into the conjunctiva caused by a steeper base curve was not related to clinically significant staining or changes in comfort after 4 h of lens wear. The observed differences between nasal and temporal imprint are likely to be caused by variations of conjunctival thickness and the shape of the underlying sclera.     

Third order optical nonlinearities characteristics of Disperse Red1 organic dye molecules inside of polymeric nanocapsules

Measuring nonlinear optical response of a specific material in a mixture, not only leads to investigate the behavior of a particular component in various circumstances, but also can be a way to select suitable combination and optimum concentration of additives and therefore obtaining the maximum nonlinear optical signals. In this work, by using dual-arm Z-scan technique, the nonlinear refractive index of Disperse Red1 (DR1) organic dye molecules inside the core of prepared polymeric nanocapsules was measured among various materials which prepared nanocapsules were made of them. Then the measured value was compared with nonlinear refractive index of DR1 solved in dichloromethane.