E/Z Molecular Photoswitches Activated by Two-Photon Absorption: Comparison between Different Families

Nonlinear optical techniques as two-photon absorption (TPA) have raised relevant interest within the last years due to the capability to excite chromophores with photons of wavelength equal to only half of the corresponding one-photon absorption energy. At the same time, its probability being proportional to the square of the light source intensity, it allows a better spatial control of the light-induced phenomenon. Although a consistent number of experimental studies focus on increasing the TPA cross section, very few of them are devoted to the study of photochemical phenomena induced by TPA. Here, we show a design strategy to find suitable E/Z photoswitches that can be activated by TPA. A theoretical approach is followed to predict the TPA cross sections related to different excited states of various photoswitches’ families, finally concluding that protonated Schiff-bases (retinal)-like photoswitches outperform compared to the others. The donor-acceptor substitution effect is therefore rationalized for the successful TPA activatable photoswitch, in order to maximize its properties, finally also forecasting a possible application in optogenetics. Some experimental measurements are also carried out to support our conclusions.

Comparison of the Stability of 2H Nanosurfaces by the Adsorption of Small Molecules : A DFT Study

Density functional theory (DFT) calculations were carried out to understand the structural stability of 2D nanosheets of gold and silver in hexagonal phase of 2H by the adsorption of small molecules. In this work, we have obtained the bonding and adsorption properties of such small molecules as H2O, H2O2, and C2H5OH on 2H phase of gold and silver nanosurfaces, through DFT method using Quantum Expresso (QE) code. The high absorption energy values of (-2.45 eV, -2,46 eV, -2, 41 eV) for H2O, H2O2, and C2H5OH molecules on 2H-Au surfaces, respectively obtained than that of 2H-silver surfaces that the interaction between small molecules and both 2H nanosurfaces corresponds to physisorption. However, during the adsorption, the gold surface in the 2H phase (2H-Au) seems to preserve its atomic structure, while 2H-Ag surface changes from 2H to the fcc structure. Based on the analysis of electronic and physicochemical properties, the composite systems of 2H-gold/2H-silver-small molecules exhibit semiconductor behaviour. While 2H-Ag surfaces have short recovery time values for hydrogen peroxide (H2O2), this time is quite long for 2H-Au surfaces. Because of the long recovery time, Au-2H reported surfaces can be a candidate for possible applications of viral capture. Thus, the reported results are significant, and they would stimulate the experimental and further studies.

ANALISIS DOSIS RADIASI PADA JARINGAN TUMOR DENGAN SIMULASI PROGRAM MCNP-5

Direct measurement of each radiation dose to the patient's organs is not possible. In general, to estimate the dose absorbed by human organs is approached by measurements in human phantoms, but this approach is still too rough because the composition of phantoms is not easily made the same as the actual organ composition. Currently, for important matters such as the accuracy of determining the absorption dose by human organs, the Monte Carlo simulation method (MCNP) with special software is used. This has led to a growing desire for scientists to make the transition from using phantoms to computing software for medical physics applications. However, until now no comprehensive document has been written to introduce the use of the MCNP program to simulate its application in medical physics. The purpose of this study was to analyze the absorbed dose of gamma radiation in tumor tissue in the breast by simulating changes in distance and tumor size using the MCNP-5 program. This can be useful in ensuring the application of radiation protection to the patient and the environment in which the patient is located. The results showed that the radiation dose in cell 1 (tumor tissue) with a change in the distance between the radiation source and cell 1 was getting bigger, resulting in a decrease in the dose in cell 1, while the effect of cell volume 1 was greater, the greater the dose received by cell 1. In addition, through this simulation it can be seen that for each addition of 1 cm3 the volume of cell 1 for tumor tissue can increase the absorption energy by 3.5x10e-12 Gray. Keywords: MCNP-5; simulation; radiation dose; tumor tissue AbstrakPengukuran setiap dosis radiasi pada organ pasien tidak dimungkinkan secara langsung. Pada umumnya untuk memperkirakan dosis yang diserap oleh organ tubuh manusia didekati dengan pengukuran pada phantom manusia, namun pendekatan ini juga masih terlalu kasar karena komposisi phantom tidak mudah dibuat sama dengan komposisi organ yang sebenarnya. Sehingga saat ini, untuk hal-hal yang penting seperti ketepatan penentuan dosis serap oleh organ tubuh manusia, digunakan metode simulasi Monte Carlo (MCNP) dengan perangkat lunak khusus. Hal ini mendorong meningkatnya keinginan para ilmuwan melakukan transisi dari penggunaan phantom ke penggunaan komputasi perangkat lunak untuk aplikasi fisika medis. Namun sampai saat ini belum tersedia dokumen komprehensif yang ditulis untuk memperkenalkan penggunaan program MCNP guna mensimulasikan aplikasinya dalam fisika medis. Tujuan penelitian ini adalah menganalisis dosis serap radiasi gamma pada jaringan tumor di payudara melalui simulasi perubahan jarak dan besar tumor menggunakan program MCNP-5. Hal ini dapat berguna dalam memastikan penerapan proteksi radiasi pada pasien dan lingkungan tempat pasien. Hasil penelitian menunjukkan dosis radiasi pada sel 1 (jaringan tumor) dengan perubahan jarak antara sumber radiasi dengan sel 1 semakin besar, mengakibatkan besar dosis di sel 1 semakin menurun, sedangkan pengaruh volume sel 1 yang semakin besar maka dosis yang diterima sel 1 semakin besar juga. Selain itu, melalui simulasi ini dapat diketahui untuk setiap penambahan 1 cm3 volume sel 1 jaringan tumor dapat meningkatkan energi serap sebesar 3,5x10e-12 Gray.

Influences of Curing Period and Sulfate Concentration on the Dynamic Properties and Energy Absorption Characteristics of Cement Soil

To study the influences of curing period and sulfate concentration on the dynamic mechanical properties of cement soil, this study used a split Hopkinson pressure bar device. Impact tests were conducted on cement soil specimens with different curing periods and different sulfate concentrations. The relationships between the dynamic stress–strain, dynamic compressive strength, and absorption energy of these cement soil specimens were analyzed. The test results show that with continuous loading, cement soil specimens mainly experience an elastic stage, plastic stage, and failure stage; with increasing curing period and sulfate concentration, the dynamic compressive strength and absorption energy of cement soil specimens follow a trend of first increasing and then decreasing. The dynamic compressive strength and absorption energy of cement soil specimens reached maximum values at a curing period of 14 d and a Na2SO4 solution concentration of 9.0 g/L. Increasing the dynamic compressive strength and absorption energy can effectively improve the ability of cement soil specimens to resist damage. This paper provides a practical reference for the application of cement soil in dynamic environments.

Effect of Post-Weld Heat Treatment on the Fatigue Behavior of Medium-Strength Carbon Steel Weldments

Railway vehicle makers manufacture the bogie frame by welding medium-strength carbon steel sheets. It has been a long-standing practice to perform post-weld heat treatment (PWHT) to remove welding-residual stress, but rail car manufacturers are moving toward producing bogie frames without PWHT. Since securing the fatigue strength of the bogie frame is essential for vehicle operation safety, it is necessary to systematically evaluate the effects of PWHT on hardness, microstructure, mechanical properties, corrosion, fatigue strength, etc. In this study, small-scale welding specimens and full-size components were produced using S355JR used in general structures, automobiles, shipbuilding, railroad vehicles, etc. The effect of PWHT on material properties-the hardness of the base material, heat-affected zone and weld metal, microstructure, shock absorption energy, yield strength, tensile strength, and fatigue were investigated. When the weld specimen was annealed at 590 °C and 800 °C for 1 h, the yield strength and tensile strength of the specimen decreased, but the elongation increased. For specimens not heat-treated, the parent material’s yield strength, the yield strength in HAZ, and the yield strength of the weld metal were 350 MPa, 345 MPa, and 340 MPa. For specimens heat-treated at 590 °C, they were 350 MPa, 345 MPa, and 340 MPa. For specimens heat-treated at 800 °C, they were 350 MPa, 345 MPa, and 340 MPa. Annealing heat treatment of the specimen at 800 °C homogenized the structure of the weldments similar to that of the base material and slightly improved the shock absorption energy. For specimens not heat-treated, the Charpy impact absorption energies at 20 °C of the parent material and weld metal were 291.5 J and 187 J. For specimens heat-treated at 590 °C, they were 276 J and 166 J. For specimens heat-treated at 800 °C, the Charpy impact absorption energy at 20 °C of the parent material was 299 J. PWHT at 590 °C had the effect of slightly improving the fatigue limit of the specimen but lowered the fatigue limit by 10.8% for the component specimen.

Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution

The solvation effect is an important factor determining the properties of molecules in solution. The reference interaction site model (RISM) is a powerful method to treat the solvation effect with pair-correlation functions, such as a radial distribution function. This study developed a hybrid method between quantum mechanics and RISM using the spatial electron density distributions on each atomic site (RISM-SCF-cSED). Sophisticated quantum mechanical approaches can be used to consider the solvation effect because the computational cost of RISM-SCF-cSED is reasonable. In this study, the absorption energies of 5-(dimethylamino)-2,4-pentadienal in various solutions were calculated using RISM-SCF-cSED. The experimental data were well reproduced with an average errors of ∼0.06 eV, using multi-reference perturbation theory.

Transmission Spectra Analysis of Lanthanide Super Crystals for Application on Silicon Solar Cell Devices

Developing new technologies is essential for advancement in solar cell technologies due to their ability to only absorb light mainly in the visible light spectrum. Super crystals Nd³⁺- Eu³⁺ optical characteristics display higher absorption of light waves than single crystals of Eu³⁺ and Nd³⁺ due to a two-photon absorption energy transfer mechanism known as upconversion. Super crystals Nd³⁺- Eu³⁺ display higher absorption due to fewer light waves being transmitted through materials as reported in spectra data. Transmission spectra data reflects that Nd³⁺- Eu³⁺ nanoparticles are great candidates to enhance light absorption in solar cell devices.

Energy balance modelling of high velocity impact effect on composite plate structures

Purpose: In many military applications, composite materials have been used because of their high velocity impact resistance that helps absorption and dispersion energy. It is therefore used in armour and vehicles, aircraft and spacecraft that are subjected to impact of various shapes and velocities. Design/methodology/approach: In the theoretical part, the absorption energy equation for the sample was established by constructing an energy balance equation consisting of five types of energies, it is the compressive energy in the first region (the impact region), the tensile energy in the first region, the tensile energy in the second region, the energy of the shear plugging and the friction energy. Findings: It was found in the experiments that the tensile stress value increased by increasing the volume fraction of fibres to the polyester, and the value of compressive stress decreased. Also manufactured different types of impact samples with dimensions (20*20 cm2 ) and deferent thickness. The results were an increase in the amount of energy absorbed by increasing the ratio of the fibre to the polyester. It is found that the greatest effect in the equation of energy balance is the shear plugging energy, in which the value of the energy absorbed reached 38% of the total energy. And in the second degree friction energy, in which the value of the energy absorbed reached 27% of the total energy. while the other energies are relatively small but with important values, except for the tensile energy in the second region, the Kevlar-Polyester (40-60)%, so that the increase was more than four times the previous case. Research limitations/implications: Three types of reinforcing fibres were used: Kevlar, Carbon and Glass fibres with a matrix material as polyester. Six samples are made for tensile and compression testing, Kevlar-Polyester (30-70)%, Carbon-Polyester (30-70)%, Glass-Polyester (30-70)%, Kevlar-Polyester (40-60)%, Carbon-Polyester (40-60)% and Glass-Polyester (40-60)%. Practical implications: On the experimental part, experimental work tests were carried out to determine the mechanical properties of the samples such as tensile and compression tests as well as conducting the natural frequency test conducting the impact test by bullet to identify the effects and penetration incidence and compare this with the theoretical results. Originality/value: In this research high velocity impact is used with a bullet it diameter 9 mm, mass of 8 g, and a semi-circular projectile head with a specific velocity ranging from 210-365 m/s. The effect of the impact is studied theoretically and experimentally. The elastic deformation is increased for increasing the ratio of the fiber to the polyester and the depth of penetration is decreasing. The hybrid sample is affected in absorption energy and decreasing the penetration. Finally calculated for penetration behaviour theoretically and experimentally for different composite materials and comparison for the results calculated.

HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Photosensitization analyses of models of (–HC = CH–)n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations. The investigated models were optimized and chemical descriptors were evaluated. To achieve the goal of this work, energy levels of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) were evaluated to reach the absorption energy requirement for innovating photosensitizer (PS) compounds. The models indicated that the complex formations could help the structures to participate in interactions easier than the singular models, in which HOMO-LUMO descriptors indicated lower required absorption energy for them to increase their safety for human health level. The required absorption energies of complexes with n = 0, 1, and 2, were in ultraviolet (UV) region whereas that of complex with n = 3 was moved to visible region. In this regard, the idea of new PS compounds innovation was examined here to introduce Cor-n-Cyt complexes for possible applications in photodynamic therapy (PDT).