Using a microscopic model, the temperature dependence of two phonon modes, ω0 = 32 cm-1 and 72 cm-1, and their damping of the ferroelastic LiCsSO4 compound, are calculated within Green\'s function technique. It is observed that the first mode increases whereas the second one decreases with increasing temperature T. This different behavior is explained with different sign of the anharmonic spin-phonon interaction constant. At the ferroelastic phase transition temperature TC, there is a kink in both modes due to the spin-phonon interaction. The phonon damping increases with T, and again shows an anomaly at TC. The contributions of the spin-phonon and phonon-phonon interactions are discussed. TC is reduced by decreasing the nanoparticle size, and can be enhanced by doping with K, Rb and NH4 ions at the Cs site. TC decreases by doping with Na, K or Rb on the Li site. The specific heat Cp also shows a kink at TC. Cp decreases with decreasing nanoparticle size and the peak disappears, whereas Cp increases with increasing K ion doping concentration.

The dosimetry evaluation for the selective internal radiation therapy is currently performed assuming a uniform activity distribution, which is in contrast with literature findings. A 2D microscopic model of the perfused liver was developed to evaluate the effect of two different 90Y microspheres distributions: i) homogeneous partitioning with the microspheres equally distributed in the perfused liver, and ii) tumor-clustered partitioning where the microspheres distribution is inferred from the patient specific images.
METHODS: Two subjects diagnosed with liver cancer were included in this study. For each subject, abdominal CT scans acquired prior to the SIRT and post-treatment 90Y positron emission tomography were considered. Two microspheres partitionings were simulated namely homogeneous and tumor-clustered partitioning. The homogeneous and tumor-clustered partitionings were derived starting from CT images. The microspheres radiation is simulated by means of Russell\'s law.
RESULTS: In homogenous simulations, the dose delivery is uniform in the whole liver while in the tumor-clustered simulations a heterogeneous distribution of the delivered dose is visible with higher values in the tumor regions. In addition, in the tumor-clustered simulation, the delivered dose is higher in the viable tumor than in the necrotic tumor, for all patients. In the tumor-clustered case, the dose delivered in the non-tumoral tissue (NTT) was considerably lower than in the perfused liver.
CONCLUSIONS: The model proposed here represents a proof-of-concept for personalized dosimetry assessment based on preoperative CT images.

The film thickness, temperature, substrate and doping dependence of the phonon energy ω and damping γ, as well as the electrical conductivity, of pure and Sr-doped LaMnO3 thin films near the phase transition temperature TN are investigated using a microscopic model and the Green\'s function technique. Due to the strong spin-phonon interaction, there appears a kink at TN in the temperature dependence of ω(T) and γ(T). The softening and hardening of the ω = 495 cm-1 (A1g) and ω = 614 cm-1 (B2g) modes is explained by the different sign of the anharmonic spin-phonon interaction constant R. The damping increases with T for both cases because it is proportional to R2. ω decreases whereas γ increases with an increasing Sr concentration. This is due to the strain caused by the difference between the ionic radii of the La and Sr ions. The film thickness dependence is also considered. ω and γ increase strongly with the decreasing film thickness. The electrical conductivity is enhanced after the doping of the LMO thin films with Sr, which could be used for energy storage applications. The observed results are in good qualitative agreement with the experimental data.

Using a microscopic model and Green\'s function theory, we calculated the magnetization and band-gap energy in ion-doped LiMPO4 (LMPO), where M = Fe, Ni, Co, Mn. Ion doping, such as with Nb, Ti, or Al ions at the Li site, induces weak ferromagnetism in LiFePO4. Substituting Li with ions of a smaller radius, such as Nb, Ti, or Al, creates compressive strain, resulting in increased exchange interaction constants and a decreased band-gap energy, Eg, in the doped material. Notably, Nb ion doping at the Fe site leads to a more pronounced decrease in Eg compared to doping at the Li site, potentially enhancing conductivity. Similar trends in Eg reduction are observed across other LMPO4 compounds. Conversely, substituting ions with a larger ionic radius than Fe, such as Zn and Cd, causes an increase in Eg.

Electric, dielectric, and optical (band gap) properties of pure multiferroic as well as La- and Ni-doped SrFe12O19 (SFO) (at different sites) are investigated using a microscopic model and Green\'s function technique. The concentration dependence of the polarization P is considered for substitution of rare earths ions on the Sr sites. For a small La ion doping concentration, x = 0.1, La-doped SFO is ferroelectric, whereas for a larger doping concentration, for example x = 0.5, it is antiferroelectric. The real part of the dielectric constant ϵ increases with an increasing magnetic field h. ϵ decreases with an increasing frequency and La dopants. Therefore, La-doped SFO is suitable for microwave application with a low dielectric constant. The magnetic properties of pure SFO NPs are also studied. Ni doping at the Fe site of SFO leads to enhanced ferroelectric polarization and dielectric constant. The band gap decreases or increases by substitution of Ni or In ions on the Fe site, respectively. The results reveal that the tuned band gap of Ni-doped SFO makes it a crucial candidate for optoelectronic and solid oxide fuel cell applications.

Using a microscopic model and Green\'s function theory, we have calculated the band gap energy and the polarization of LiNbO3, KNbO3, AgNbO3, and NaNbO3. The effects by substitution of different ions at A or/and B sites for doping concentration x = 0-0.1 are studied. The observed different tuning of these properties is discussed for the possibility of photovoltaic and energy storage applications of these compounds. They should have a large polarization and narrow band gap. It is shown that the band gap of all substances decreases or increases with increasing Fe or Zn dopant at the Nb site, respectively. But the substitution, for example, of Ba at the A site, leads to different behaviors of these materials. The polarization increases by Ba doping at the A site and decreases by Fe doping at the Nb site. For example, by Ba/Fe, Ba/Ni co-doping (Ba at the A site and Fe, Ni at the B site) we observe both an enhanced polarization and reduced band gap.

The magnetic, electric, dielectric, and optical (band gap) properties of ion doped multiferroic KBiFe2O5 (KBFO) have been systematically investigated utilizing a microscopic model and the Green\'s function theory. Doping with Co at the Fe site and Ru at the Bi site induces changes in magnetization, coercive field, and band gap energy. Specifically, an increase in magnetization is observed, while the coercive field and band gap energy decrease. This behavior is attributed to the distinct ionic radii of the doped and host ions, leading to alterations in the exchange interaction constants. The temperature dependence of the polarization P reveals a distinctive kink at the Neel temperature TN, which shifts to higher temperatures with an increase in the applied magnetic field h. Furthermore, doping with Ru and La leads to an increase in polarization. The temperature dependence of the dielectric constant exhibits two peaks at the Neel temperature TN and the Curie temperature TC. Notably, these peaks diminish with increasing frequency. Additionally, the dielectric constant demonstrates a decrease with the rise in the applied magnetic field h. This study sheds light on the intricate interplay between ion doping, structural modifications, and multifunctional properties in KBFO, offering valuable insights into the underlying mechanisms governing its behavior across various physical domains.

Fracturing fluids are widely applied in the hydraulic fracturing of shale gas reservoirs, but the fracturing fluid flowback efficiency is typically less than 50%, severely limiting the shale gas recovery. Additionally, the mechanism and main influencing factors of fracturing fluid flowback are unclear. In this study, microscopic experiments are conducted to simulate the fracturing fluid flowback progress in shale gas reservoirs. The mechanism and factors affecting fracturing fluid flowback/retention in the fracture zone were analyzed and clarified. Results show that the ultimate flowback efficiency of fracturing fluid is positively correlated with the fracturing fluid concentration and the gas driving pressure difference. There are four kinds of mechanisms responsible for fracturing fluid retention in the pore network: viscous resistance, the Jamin effect, the gas blockage effect and the dead end of the pore. Additionally, the ultimate flowback efficiency of the fracturing fluid increases linearly with increasing capillary number. These insights will advance the fundamental understanding of fracturing fluid flowback in shale gas reservoirs and provide useful guidance for shale gas reservoirs development.

Earthen sites are easily eroded by the natural environment, resulting in a large number of micro cracks on the surface. In order to explore the internal relationship between environmental factors and the cracking law of soil sites, this paper carries out dry shrinkage tests of different soil layers at the Zhouqiao site, reconstructs the study on cracking law of earthen soil under dry shrinkage-conditioned microstructure of site soil at different depths based on electron microscope pictures and finite element method, and explores the influence of different moisture content on the cracking of soil samples at the site. The results show that under conditions of dry shrinkage, the thickness of the soil layer has the greatest influence on the cracking of site soil samples. Due to the internal water loss and shrinkage of the soil sample, the thinner the soil layer, the more often the soil layer cracks first. The crack rate of the soil sample with a thickness of 1 cm is nearly three times higher than that of the soil sample with a thickness of 5 cm. Through numerical simulation analysis, it is found that the evolution process of soil fractures at the Zhouqiao site is mainly divided into the formation stages of initial stress field, single main fracture, secondary fracture and fracture network. The formation time of the secondary fracture is longer than that of the initial stress field and single main fracture, and the cracking of the upper soil sample is more serious than that of the lower soil sample. Under conditions of dry shrinkage, the particle arrangement of the soil sample is relatively loose, and there are many cracks inside, which provides evaporation and infiltration channels for water, forming unrecoverable weak pores, and finally, the cracks start to sprout at the weak points. The research results provide some reference for the disease mechanism and safety analysis of earthen sites.

Respiratory infectious diseases (e.g., COVID-19) have brought huge damages to human society, and the accurate prediction of their transmission trends is essential for both the health system and policymakers. Most related studies focus on epidemic trend forecasting at the macroscopic level, which ignores the microscopic social interactions among individuals. Meanwhile, current microscopic models are still not able to sufficiently decipher the individual-based spreading process and lack valid quantitative tests. To tackle these problems, we propose an exposure-risk-based model at the microscopic level, including 4 modules: individual movement, virion-laden droplet movement, individual exposure risk estimation, and prediction of transmission trends. Firstly, the front two modules reproduce the movements of individuals and the droplets of infectors\' expiratory activities, respectively. Then, the outputs are fed to the third module to estimate the personal exposure risk. Finally, the number of new cases is predicted in the final module. By predicting the new COVID- 19 cases in the United States, the performances of our model and 4 other existing macroscopic or microscopic models are compared. Specifically, the mean absolute error, root mean square error, and mean absolute percentage error provided by the proposed model are respectively 2454.70, 3170.51, and 3.38% smaller than the minimum results of comparison models. The quantitative results reveal that our model can accurately predict the transmission trends from a microscopic perspective, and it can benefit the further investigation of many microscopic disease transmission factors (e.g., non-walkable areas and facility layouts).