Polaronic Electron-Phonon Interactions on the Third-Harmonic Generation in a Square Quantum Well

The influence of electron-phonon interactions on third-harmonic generation in a square quantum well is investigated. The first- and third-harmonic generation coefficient is obtained by using compact-density-matrix approach and iterative method, and the numerical results are presented for a GaAs square quantum well. The results show that the third-harmonic generation coefficient is obviously enhanced after considering the influence of electron-phonon interactions.

Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

Traditional ligand-field theory has to be improved by taking into account both 'pure electronic' contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R1, R2, R'3, R'2, and R'1 lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG: Cr3+ as well as thermal shifts of GSZFS, R1 line and R2 line of ruby have been calculated.The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R1 line and R2 line of ruby, several conclusions have also been obtained.

Photo-Induced Ultrafast Electron Dynamics in Anatase and Rutile TiO_(2):Effects of Electron-Phonon Interaction

The photo-induced ultrafast electron dynamics in both anatase and rutile TiO_(2) are investigated by using the Boltzmann transport equation with the explicit incorporation of electron-phonon scattering rates.All structural parameters required for dynamic simulations are obtained from ab initio calculations.The results show that although the longitudinal optical modes significantly affect the electron energy relaxation dynamics in both phases due to strong Fr?hlich-type couplings,the detailed relaxation mechanisms have obvious differences.In the case of a single band,the energy relaxation time in anatase is 24.0 fs,twice longer than 11.8 fs in rutile.This discrepancy is explained by the different diffusion distributions over the electronic Bloch states and different scattering contributions from acoustic modes in the two phases.As for the multiple-band situation involving the lowest six conduction bands,the predicted overall relaxation times are about 47 fs and 57 fs in anatase and rutile,respectively,very different from the case of the single band.The slower relaxation in rutile is attributed to the existence of multiple rate-controlled steps during the dynamic process.The present findings may be helpful to control the electron dynamics for designing efficient TiO_(2)-based devices.

Effects of Electron-Phonon Interaction on Linear and Nonlinear Optical Absorption in Cylindrical Quantum Wires

The electron-phonon interaction influences on lineax and nonfineax optical absorption in cylindrical quantum wires （CQW） with an infinite confining potential axe investigated. The optical absorption coefficients are obtained by using the compact-density-matrix approach and iterative method, and the numerical results are presented for GaAs CQW. The results show that the electron-phonon interaction makes a distinct influence on optical absorption in CQW. The electron-phonon interaction on the wave functions of electron dominates the values of absorption coefficients and the correction of the electron-phonon effect on the energies of the electron makes the absorption peaks blue shift and become wider. Moreover, the electron-phonon interaction influence on optical absorption with an infinite confining potential is different from that with a finite confining potential.

Electron-Phonon Interaction in an Annular Quantum Dot

The confined longitudinal-optical （LO） phonon and surface-optical （SO） phonon modes of a free-standing annular cylindrical quantum dot are derived within the framework of dielectric continuum approximation. It is found that there exist two types of SO phonon modes： top SO （TSO） mode and side SO（SSO） mode in a cylindrical quantum annulus. Numerical calculation on CdS annulus system has been performed. Results reveal that the two different solutions of SSO mode distribute mainly at the inner or outer surfaces of the annulus. The dispersion relations and the coupling intensions of phonons in a quantum annulus are compared with those in a cylindrical quantum dot. It is found that the dispersion relations of the two different structures are similar, but the coupling intension of the phonon-electron interaction in quantum annulus is larger than that in quantum dot. The Hamiltonians describing the free phonon modes and their interactions with electrons in the system are also derived.

Pressure-Induced Shift of R-Line of MgO：Cr^3＋ with Electron-Phonon Interaction Effect

By means of improved ligand-field theory, the ＂pure electronic＂ pressure-induced shift （PS） and the PS due to electron-phonon interaction （EPI） of R-line of MgO：Cr^3＋ have been calculated, respectively. The calculated results are in very good agreement with the experimental data. The behaviors of the pure electronic PS of R-line of MgO：Cr^3＋ and the PS of its R-line due to EPI are different. It is the combined effect of them that gives rise to the total PS of R-line, which has satisfactorily explained the experimental results. The comparison between the feature of R-line PS of MgO：Cr^3＋ and that of R1-line PS of ruby has been made.

Propagating Optical Phonon Modes and Their Electron-Phonon Interaction Hamiltonians in Asymmetric Wurtzite Nitride Semiconductor Quantum Wells

Within the framework of the dielectric continuum model and Loudon ＇s uniaxial crystal model, the properties of frequency dispersion of the propagating （PR） optical phonon modes and the coupling functions of electron-PR phonons interaction in an asymmetrical wurtzite quantum well （QW） are deduced and analyzed via the method of electrostatic potential expanding. Numerical calculation on an asymmetrical Alo.25Gao.75N/GaN/Alo.15Gao.ssN wurtzite QW were performed. The results reveal that there are infinite branches of PR phonon modes in the systems. The behaviors of frequency forbidden of PR modes in the asymmetric QWs have been clearly observed. The mathematical and physical origins for these features have been analyzed in depth. The PR optical phonon branches have been distinguished and labelled reasonably in terms of the oscillating properties of the PR modes in the well-layer material. Moreover, the amplitudes and frequency properties of the electron-PR modes coupling functions in the barrier and well materials have also been analyzed from both of the mathematical and physical viewpoints.

Electron-Phonon Interaction in Small Systems

The effects of electron-phonon interaction have to be taken into account for the physical process in a small system of condensed matters.The electron-phonon interaction in a I-D finite lattice system has been analyzed.The relation between the electron-phonon interaction and the symmetric properties of electronic states and phonons are considered,the transition probabilities are discussed.

Dynamic Deformation Electron-Phonon Interaction in Disordered Bulk Semiconductor

We present our theoretical investigations on the effects of disorder on the electron-phonon interaction in semiconducting GaAs system. Both the temperature (T) and disorder (electron mean free path l) dependences of the electron-phonon scattering rate have been determined. On consideration of the dynamic screening, we find a significant change in the temperature exponent as well as the pre factor from the earlier reported temperature power law dependence result ?T6 obtained under static screening. Also the dynamic screening makes a noticeable change in the character of the dependence of scattering rate on the mean free path from the static screening result.

Phonon thermal transport properties of XB_(2)(X=Mg and Al)compounds:considering quantum confinement and electron-phonon interaction

XB_(2)(X=Mg and Al)compounds have drawn great attention for their superior electronic characteristics and potential applications in semiconductors and superconductors.The study of phonon thermal transport properties of XB_(2)is significant to their application and mechanism behind research.In this work,the phonon thermal transport properties of three-dimensional(3D)and two-dimensional(2D)XB_(2)were studied by first-principles calculations.After considering the electron-phonon interaction(EPI),the thermal conductivities(TCs)of 3D Mg B_(2)and 3D Al B_(2)decrease by 29%and 16%which is consistent with experimental values.Moreover,the underlying mechanisms of reduction on lattice TCs are the decrease in phonon lifetime and heat capacity when considering quantum confinement effect.More importantly,we are surprised to find that there is a correlation between quantum confinement effect and EPI.The quantum confinement will change the phonon and electron characteristics which has an impact on EPI.Overall,our work is expected to provide insights into the phonon thermal transport properties of XB_(2)compounds considering EPI and quantum confinement effect.

Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical formulations.In this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular descriptors.Under the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'screening.The results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

Strong metal–support interaction boosts the electrocatalytic hydrogen evolution capability of Ru nanoparticles supported on titanium nitride

Ruthenium(Ru)has been regarded as one of the most promising alternatives to substitute Pt for catalyzing alkaline hydrogen evolution reaction(HER),owing to its inherent high activity and being the cheapest platinum-group metal.Herein,based on the idea of strong metal–support interaction(SMSI)regulation,Ru/TiN catalysts with different degrees of TiN overlayer over Ru nanoparticles were fabricated,which were applied to the alkaline electrolytic water.Characterizations reveal that the TiN overlayer would gradually encapsulate the Ru nanoparticles and induce more electron transfer from Ru nanoparticles to TiN support by the Ru–N–Ti bond as the SMSI degree increased.Further study shows that the exposed Ru–TiN interfaces greatly promote the H_(2) desorption capacity.Thus,the Ru/TiN-300 with a moderate SMSI degree exhibits excellent HER performance,with an overpotential of 38 mV at 10 mA cm^(−2).Also,due to the encapsulation role of TiN overlayer on Ru nanoparticles,it displays super long-term stability with a very slight potential change after 24 h.This study provides a deep insight into the influence of the SMSI effect between Ru and TiN on HER and offers a novel approach for preparing efficient and stable HER electrocatalysts through SMSI engineering.

Electrostatic Interaction-directed Construction of Hierarchical Nanostructured Carbon Composite with Dual Electrical Conductive Networks for Zinc-ion Hybrid Capacitors with Ultrastability

Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy storage.However,the construction of MOF-based composites with highly controllable mode via the liquid-liquid synthesis method has a great challenge because of the simultaneous heterogeneous nucleation on substrates and the self-nucleation of individual MOF nanocrystals in the liquid phase.Herein,we report a bidirectional electrostatic generated self-assembly strategy to achieve the precisely controlled coatings of single-layer nanoscale MOFs on a range of substrates,including carbon nanotubes(CNTs),graphene oxide(GO),MXene,layered double hydroxides(LDHs),MOFs,and SiO_(2).The obtained MOF-based nanostructured carbon composite exhibits the hierarchical porosity(V_(meso)/V_(micro)∶2.4),ultrahigh N content of 12.4 at.%and"dual electrical conductive networks."The assembled aqueous zinc-ion hybrid capacitor(ZIC)with the prepared nanocarbon composite as a cathode shows a high specific capacitance of 236 F g^(-1)at 0.5 A g^(-1),great rate performance of 98 F g^(-1)at 100 A g^(-1),and especially,an ultralong cycling stability up to 230000 cycles with the capacitance retention of 90.1%.This work develops a repeatable and general method for the controlled construction of MOF coatings on various functional substrates and further fabricates carbon composites for ZICs with ultrastability.

Biological Interaction and Imaging of Ultrasmall Gold Nanoparticles

Ultrasmall gold nanoparticles(AuNPs)typically includes atomically precise gold nanoclusters(AuNCs)and AuNPs with a core size below 3 nm.Serving as a bridge between small molecules and traditional inorganic nanoparticles,the ultrasmall AuNPs show the unique advantages of both small molecules(e.g.,rapid distribution,renal clearance,low non-specific organ accumulation)and nanoparticles(e.g.,long blood circulation and enhanced permeability and retention effect).The emergence of ultrasmall AuNPs creates significant opportunities to address many challenges in the health field including disease diagnosis,monitoring and treatment.Since the nano–bio interaction dictates the overall biological applications of the ultrasmall AuNPs,this review elucidates the recent advances in the biological interactions and imaging of ultrasmall AuNPs.We begin with the introduction of the factors that influence the cellular interactions of ultrasmall AuNPs.We then discuss the organ interactions,especially focus on the interactions of the liver and kidneys.We further present the recent advances in the tumor interactions of ultrasmall AuNPs.In addition,the imaging performance of the ultrasmall AuNPs is summarized and discussed.Finally,we summarize this review and provide some perspective on the future research direction of the ultrasmall AuNPs,aiming to accelerate their clinical translation.

Ecological network analysis reveals complex responses of tree species life stage interactions to stand variables

Tree interactions are essential for the structure,dynamics,and function of forest ecosystems,but variations in the architecture of life-stage interaction networks(LSINs)across forests is unclear.Here,we constructed 16 LSINs in the mountainous forests of northwest Hebei,China based on crown overlap from four mixed forests with two dominant tree species.Our results show that LSINs decrease the complexity of stand densities and basal areas due to the interaction cluster differentiation.In addition,we found that mature trees and saplings play different roles,the first acting as“hub”life stages with high connectivity and the second,as“bridges”controlling information flow with high centrality.Across the forests,life stages with higher importance showed better parameter stability within LSINs.These results reveal that the structure of tree interactions among life stages is highly related to stand variables.Our efforts contribute to the understanding of LSIN complexity and provide a basis for further research on tree interactions in complex forest communities.

Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation

Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.

Interatomic Interaction Models for Magnetic Materials:Recent Advances

Atomistic modeling is a widely employed theoretical method of computational materials science.It has found particular utility in the study of magnetic materials.Initially,magnetic empirical interatomic potentials or spinpolarized density functional theory(DFT)served as the primary models for describing interatomic interactions in atomistic simulations of magnetic systems.Furthermore,in recent years,a new class of interatomic potentials known as magnetic machine-learning interatomic potentials(magnetic MLIPs)has emerged.These MLIPs combine the computational efficiency,in terms of CPU time,of empirical potentials with the accuracy of DFT calculations.In this review,our focus lies on providing a comprehensive summary of the interatomic interaction models developed specifically for investigating magnetic materials.We also delve into the various problem classes to which these models can be applied.Finally,we offer insights into the future prospects of interatomic interaction model development for the exploration of magnetic materials.

Resistive field generation in intense proton beam interaction with solid targets

The Brown-Preston-Singleton(BPS)stopping power model is added to our previously developed hybrid code to model ion beam-plasma interaction.Hybrid simulations show that both resistive field and ion scattering effects are important for proton beam transport in a solid target,in which they compete with each other.When the target is not completely ionized,the self-generated resistive field effect dominates over the ion scattering effect.However,when the target is completely ionized,this situation is reversed.Moreover,it is found that Ohmic heating is important for higher current densities and materials with high resistivity.The energy fraction deposited as Ohmic heating can be as high as 20%-30%.Typical ion divergences with half-angles of about 5°-10°will modify the proton energy deposition substantially and should be taken into account.

Isotope Tracking of Surface Water Groundwater Interaction in the Beninese Part of the Iullemeden Aquifer System

The Kandi basin is located in northeast Benin (West Africa). This study is focused on the estimation of water fluxes exchanged between the river Niger (and its tributaries) and the transboundary Iullemeden Aquifer System. In that framework, an innovative approach based on the application of the Bayesian Mixing Model (MixSIAR) analysis on water isotopes (oxygen-18, deuterium and tritium) was performed. Moreover, to assess the relevance of the model outputs, Pearson’s correlation and Principal Component Analysis (PCA) have been done. A complex relationship between surface water and groundwater has been found. Sixty percent (60%) of groundwater samples are made of more than 70% river water and rainwater;while 31.25% of surface water samples are made of about 84% groundwater. To safeguard sustainable water resources for the well-being of the local communities, surface water and groundwater must be managed as a unique component in the Kandi basin.

Numerical investigation of the effects of soil-structure and granular material-structure interaction on the seismic response of a flat-bottom reinforced concrete silo

In this work,a numerical study of the effects of soil-structure interaction(SSI)and granular material-structure interaction(GSI)on the nonlinear response and seismic capacity of flat-bottomed storage silos is conducted.A series of incremental dynamic analyses(IDA)are performed on a case of large reinforced concrete silo using 10 seismic recordings.The IDA results are given by two average IDA capacity curves,which are represented,as well as the seismic capacity of the studied structure,with and without a consideration of the SSI while accounting for the effect of GSI.These curves are used to quantify and evaluate the damage of the studied silo by utilizing two damage indices,one based on dissipated energy and the other on displacement and dissipated energy.The cumulative energy dissipation curves obtained by the average IDA capacity curves with and without SSI are presented as a function of the base shear,and these curves allow one to obtain the two critical points and the different limit states of the structure.It is observed that the SSI and GSI significantly influence the seismic response and capacity of the studied structure,particularly at higher levels of PGA.Moreover,the effect of the SSI reduces the damage index of the studied structure by 4%.