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.

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%.

Temporal trends and cohort variations of gender-specific major depressive disorders incidence in China:analysis based on the age-period-cohortinteraction model

Background Major depressive disorders(MDDs)impose substantial burdens on individuals and society;however,further detailed analysis is still needed for its long-term trends.Aims This study aimed to analyse the gender-specific temporal trends and cohort variations of MDD incidence among Chinese residents over the past three decades.Methods Employing the age-period-cohort-interaction model and leveraging data from the Global Burden of Disease Study 2019,this research identified and analysed incidence trends of MDD among Chinese males and females aged 5-94 years from 1990 to 2019 across three dimensions,encompassing age,period and birth cohort.Results The analysis reveals age-related effects,indicating heightened MDD risk among adolescents and older adults.Specifically,individuals entering the older adulthood at the age of 65-69 significantly increased the risk of MDD by 64.9%.People aged 90-94 years witnesseda 105.4%increase in MDD risk for the overall population,with females and males in this age group experiencing a 75.1%and 103.4%increase,respectively.In terms of period effects,the risk of MDD displayed a decline from 1990 to 1994,followed by a rebound in 2008.Cohort effects demonstrated diverse generational patterns,with generationⅠand generationⅢmanifesting opposing‘age-as-level'trends.GenerationⅡand generationⅣexhibited'cumulative disadvantage'and'cumulative advantage'patterns,respectively.Age effects indicated an overall higher risk of MDD incidence in females,while cohort effects showed greater variations of MDD incidence among females.Conclusions The study underscores the substantial effects of age,period and cohort on MDD across genders in China.Priority interventions targeting vulnerable populations,including children,adolescents,older adults,females and the post-millennium birth cohort,are crucial to mitigate the impact of MDD.

Dynamical nonlinear excitations induced by interaction quench in a two-dimensional box-trapped Bose-Einstein condensate

Manipulating nonlinear excitations,including solitons and vortices,is an essential topic in quantum many-body physics.A new progress in this direction is a protocol proposed in[Phys.Rev.Res.2043256(2020)]to produce dark solitons in a one-dimensional atomic Bose–Einstein condensate(BEC)by quenching inter-atomic interaction.Motivated by this work,we generalize the protocol to a two-dimensional BEC and investigate the generic scenario of its post-quench dynamics.For an isotropic disk trap with a hard-wall boundary,we find that successive inward-moving ring dark solitons(RDSs)can be induced from the edge,and the number of RDSs can be controlled by tuning the ratio of the after-and before-quench interaction strength across different critical values.The role of the quench played on the profiles of the density,phase,and sound velocity is also investigated.Due to the snake instability,the RDSs then become vortex–antivortex pairs with peculiar dynamics managed by the initial density and the after-quench interaction.By tuning the geometry of the box traps,demonstrated as polygonal ones,more subtle dynamics of solitons and vortices are enabled.Our proposed protocol and the discovered rich dynamical effects on nonlinear excitations can be realized in near future cold-atom experiments.

The Gravitational Interaction between Moving Mass Particles Explained by the Theory of Informatons

In the article “Newtons Law of Universal Gravitation Explained by the Theory of Informatons” the gravitational interaction between mass particles at rest has been explained by the hypothesis that g-information carried by informatons is the substance of the medium that the interaction in question makes possible. It has been showed that, on the macroscopic level, that medium—the “gravitational field”—manifests itself as the vector field Eg. In this article we will deduce from the postulate of the emission of informatons, that the informatons emitted by a moving mass particle carry not only information about the position (g-information) but also about the velocity (“β-information”) of their emitter. It follows that the gravitational field of a moving mass particle is a dual entity always having a field- and an induction-component (Egand Bg) simultaneously created by their common sources: time-variable masses and mass flows and that the gravitational interaction is the effect of the fact that an object in a gravitational field always tends to become “blind” for that field by accelerating according to a Lorentz-like law.

Dynamics of Non-Markovianity, Quantum Correlations and Information Scrambling of Three Qubits Systems Interacting via Rashba Interaction

The behavior of the quantum correlations, information scrambling and the non-Markovianity of three entangling qubits systems via Rashba is discussed. The results showed that, the three physical quantities oscillate between their upper and lower bounds, where the number of oscillations increases as the Rashba interaction strength increases. The exchanging rate of these three quantities depends on the Rashba strength, and whether the entangled state is generated via direct/indirect interaction. Moreover, the coherence parameter can be used as a control parameter to maximize or minimize the three physical quantities.

Probing the interaction between asphaltene-wax and its effects on the crystallization behavior of waxes in heavy oil via molecular dynamics simulation

High content of asphaltenes and waxes leads to the high pour point and the poor flowability of heavy oil,which is adverse to its efficient development and its transportation in pipe.Understanding the interaction mechanism between asphaltene-wax is crucial to solve these problems,but it is still unclear.In this paper,molecular dynamics simulation was used to investigate the interaction between asphaltenewax and its effects on the crystallization behavior of waxes in heavy oil.Results show that molecules in pure wax are arranged in a paralleled geometry.But wax molecules in heavy oil,which are close to the surface of asphaltene aggregates,are bent and arranged irregularly.When the mass fraction of asphaltenes in asphaltene-wax system(ω_(asp))is 0-25 wt%,the attraction among wax molecules decreases and the bend degree of wax molecules increases with the increase ofω_(asp).Theω_(asp)increases from 0 to 25 wt%,and the attraction between asphaltene-wax is stronger than that among waxes.This causes that the wax precipitation point changes from 353 to 333 K.While theω_(asp)increases to 50 wt%,wax molecules are more dispersed owing to the steric hindrance of asphaltene aggregates,and the interaction among wax molecules transforms from attraction to repulsion.It causes that the ordered crystal structure of waxes can't be formed at normal temperature.Simultaneously,the asphaltene,with the higher molecular weight or the more hetero atoms,has more obvious inhibition to the formation of wax crystals.Besides,resins also have an obvious inhibition on the wax crystal due to the formation of asphalteneresin aggregates with a larger radius.Our results reveal the interaction mechanism between asphaltene-wax,and provide useful guidelines for the development of heavy oil.

Entangling two levitated charged nanospheres through Coulomb interaction

Limited by the thermal environment, the entanglement of a massive object is extremely difficult to generate. Based on a coherent scattering mechanism, we propose a scheme to generate the entanglement of two optically levitated nanospheres through the Coulomb interaction. Two nanospheres are charged and coupled to each other through the Coulomb interaction.In this manner, the entanglement of two nanospheres is induced either under a weak/strong optomechanical coupling regime or under an ultra-strong optomechanical coupling regime. The charges, radius and distance of the two nanospheres are taken into consideration to enhance the Coulomb interaction, thereby achieving a higher degree of entanglement in the absence of ground-state cooling. The corresponding maximum entanglement can be attained as the dynamics of the system approaches the boundary between the steady and the unsteady regimes. This provides a useful resource for both quantum-enhanced sensing and quantum information processing, as well as a new platform for studying many-body physics.

Effect of electron-electron interaction on polarization process of exciton and biexciton in conjugated polymer

By using one-dimensional tight-binding model modified to include electron-electric field interaction and electron-electron interaction,we theoretically explore the polarization process of exciton and biexciton in cis-polyacetylene.The dynamical simulation is performed by adopting the non-adiabatic evolution approach.The results show that under the effect of moderate electric field,when the strength of electron-electron interaction is weak,the singlet exciton is stable but its polarization presents obvious oscillation.With the enhancement of interaction,it is dissociated into polaron pairs,the spin-flip of which can be observed through modulating the interaction strength.For the triplet exciton,the strong electron-electron interaction restrains its normal polarization,but it is still stable.In the case of biexciton,the strong electron-electron interaction not only dissociate it,but also flip its charge distribution.The yield of the possible states formed after the dissociation of exciton and biexciton is also calculated.

Interaction between adolescent sleep rhythms and gender in an obese population

BACKGROUND The obesity rate of adolescents is gradually increasing,which seriously affects their mental health,and sleep plays an important role in adolescent obesity.AIM To investigate the relationship between sleep rhythm and obesity among adolescents and further explores the interactive effect of sleep rhythm and gender on adolescent obesity,providing a theoretical basis for developing interventions for adolescent obesity.METHODS Research data source Tianjin Mental Health Promotion Program for Students.From April to June 2022,this study selected 14201 students from 13 middle schools in a certain district of Tianjin as the research subject using the convenient cluster sampling method.Among these students,13374 accepted and completed the survey,with an effective rate of 94.2%.The demographic data and basic information of adolescents,such as height and weight,were collected through a general situation questionnaire.The sleep rhythm of adolescents was evaluated using the reduced version of the morningness-eveningness questionnaire.RESULTS A total of 13374 participants(6629 females,accounting for 49.56%;the average age is 15.21±1.433 years)were analyzed.Among them,the survey showed that 2942 adolescent were obesity,accounting for 22%and 2104 adolescent were overweight,accounting for 15.7%.Among them,1692 male adolescents are obese,with an obesity rate of 25.1%,higher than 18.9%of female adolescents.There is a statistically significant difference between the three groups(χ2=231.522,P<0.000).The obesity group has the smallest age(14.94±1.442 years),and there is a statistical difference in age among the three groups(F=69.996,P<0.000).Obesity rates are higher among individuals who are not-only-child,have residential experience within six months,have family economic poverty,and have evening-type sleep(P<0.05).Logistic regression analysis shows a correlation between sleep rhythm and adolescent obesity.Evening-type sleep rhythm can increase the risk of obesity in male adolescents[1.250(1.067-1.468)],but the effect on female obesity is not remarkable.Further logistic regression analysis in the overall population demonstrates that the interaction between evening-type sleep rhythm and the male gender poses a risk of adolescent obesity[1.122(1.043-1.208)].CONCLUSION Among adolescents,the incidence of obesity in males is higher than in females.Evening-type sleep rhythm plays an important role in male obesity but has no significant effect on female obesity.Progressive analysis suggests an interactive effect of sleep rhythm and gender on adolescent obesity,and the combination of evening-type sleep and the male gender promotes the development of adolescent obesity.In formulating precautions against adolescent obesity,obesity in male adolescents with evening-type sleep should be a critical concern.

Unification of Gravitational and Strong Interaction Fields Using Partial Gauge Symmetry

We propose the new field potential by maintaining both the symmetry of the scalar gauge and the conservation law keeping N?ether’s theorem, while disregarding the symmetry of the vector gauge. The new potential forms like the well-type potential where a particle behaves almost freely but is very hard to escape without external energy, which can be interpreted as local confinement and asymptotic freedom. By assuming a 2-dimensional metric tensor in 4-dimensional space-time, we suggest the existence of 3 kinds of particles that resemble QCD with 3 color charges. We also show that the mass term exists but comes to zero and derive the charge and spin values. We can regard the particle with this new potential as a gluon, and the interaction in this well-type potential as a strong interaction for the properties of mass, charge, spin, and its behavior. We suggest the eight-fold way with this new particle, which is similar to the existing method based on SU (3) symmetry. Even though the strong interaction has been analyzed in the standard model and string theory, we build a new consistent model based on the theory of relativity including Riemann geometry, and show the unification of gravitational and strong interactional field.

Electrochemistry and DFT study of galvanic interaction on the surface of monoclinic pyrrhotite(001)and galena(100)

The electrochemical interaction between galena and monoclinic pyrrhotite was investigated to examine its impact on the physical and chemical properties of the mineral micro-surface.This investigation employed techniques such as electrochemistry,metal ion stripping,X-ray photoelectron spectroscopy,and quantum chemistry.The electrochemical test results demonstrate that the galena surface in the electro-couple system exhibits a lower electrostatic potential and higher electrochemical activity compared to the monoclinic pyrrhotite surface,rendering it more susceptible to oxidation dissolution.Monoclinic pyrrhotite significantly amplifies the corrosion rate of the galena surface.Mulliken charge population calculations indicate that electrons are consistently transferred from galena to monoclinic pyrrhotite,with the number of electron transfers on the mineral surface increasing as the interaction distance decreases.The analysis of state density revealed a shift in the surface state density of galena towards lower energy levels,resulting in decreased reactivity and increased difficulty for the reagent to adsorb onto the mineral surface.Conversely,monoclinic pyrrhotite exhibited an opposite trend.The X-ray photoelectron spectroscopy(XPS)test results indicate that galvanic interaction leads to the formation of hydrophilic substances,PbS_(x)O_(y) and Pb(OH)_(2),on the surface of galena.Additionally,the surface of monoclinic pyrrhotite not only adsorbs Pb^(2+)but also undergoes S^(0) formation,thereby augmenting its hydrophobic nature.

EVOLUTION AND INTERACTION OFδ-WAVES IN THE ZERO-PRESSURE GAS DYNAMICS SYSTEM

Evolution and interaction of plane waves of the multidimensional zero-pressure gas dynamics system leads to the study of the corresponding one dimensional system.In this paper,we study the initial value problem for one dimensional zero-pressure gas dynamics system.Here the first equation is the Burgers equation and the second one is the continuity equation.We consider the solution with initial data in the space of bounded Borel measures.First we prove a general existence result in the algebra of generalized functions of Colombeau.Then we study in detail special solutions withδ-measures as initial data.We study interaction of waves originating from initial data concentrated on two point sources and interaction with classical shock/rarefaction waves.This gives an understanding of plane-wave interactions in the multidimensional case.We use the vanishing viscosity method in our analysis as this gives the physical solution.