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.

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.

Blade Wrap Angle Impact on Centrifugal Pump Performance:Entropy Generation and Fluid-Structure Interaction Analysis

The centrifugal pump is a prevalent power equipment widely used in different engineering patterns,and the impeller blade wrap angle significantly impacts its performance.A numerical investigation was conducted to analyze the influence of the blade wrap angle on flow characteristics and energy distribution of a centrifugal pump evaluated as a low specific speed with a value of 69.This study investigates six impellermodels that possess varying blade wrap angles(95°,105°,115°,125°,135°,and 145°)that were created while maintaining the same volute and other geometrical characteristics.The investigation of energy loss was conducted to evaluate the values of total and entropy generation rates(TEG,EGR).The fluid-structure interaction was considered numerically using the software tools ANSYS Fluent and ANSYSWorkbench.The elastic structural dynamic equation was used to estimate the structural response,while the shear stress transport k–ωturbulence model was utilized for the fluid domain modeling.The findings suggest that the blade wrap angle has a significant influence on the efficiency of the pump.The impeller featuring a blade wrap angle of 145°exhibits higher efficiency,with a notable increase of 3.76%relative to the original model.Variations in the blade wrap angle impact the energy loss,shaft power,and pump head.The model with a 145°angle exhibited a maximum equivalent stress of 14.8MPa and a total deformation of 0.084 mm.The results provide valuable insights into the intricate flow mechanism of the centrifugal pump,particularly when considering various blade wrap angles.

Exactly Solvable Two-Parameter Models of Relativistic δ′s -Sphere Interactions in Quantum Mechanics

We make a systematic study of two-parameter models of δ ′ s -sphere interaction and δ ′ s -sphere plus a Coulomb interaction. Where δ ′ s interaction denotes the δ ′ -sphere interaction of the second kind. We provide the mathematical definitions of Hamiltonians and obtain new results for both models, in particular the resolvents equations, spectral properties and some scattering quantities.

An analysis of the interaction mechanism between the social history of medicine research and health communication from the perspective of mass communication

The mass communication model and interactive ritual chain theory,which serve as communication paradigms in the new media era,facilitate and enhance the synergy between the fields of social history of medicine and health communication.This study employs a comprehensive framework based on the five elements of the mass communication model:information source,communication subject,communication object,message content,and post-communication feedback.Additionally,it incorporates the interactive ritual chain theory to examine the evolving dynamics and developmental trajectory of research in the social history of medicine during the new media era.Conclusively,this paper acknowledges the existing interaction gaps in the interaction between health communication and the social history of medicine research while outlining the challenges for fostering collaboration and proposing strategic optimizations for effective integration.

Application of Scaffolding Theory to Higher Vocational Students Classroom Interaction in English Teaching

Scaffolding theory is one of the mature teaching methods of constructivism model . The effective interaction between teachers and students is one characteristic of scaffold teaching. This paper aims at combining scaffolding theory with classroom interaction in teaching higher vocational students English to help students arouse interest and enhance their comprehensive ability in English learning.

Sociocultural Theory on Interaction between Teachers and Learners in a Second Language Classroom

This article offers an overview of theoretical ideas and recent empirical research by referring to the interactive communication between teachers and learners in a second language classroom.Both the interaction of teacher-centered classroom and learner-centered classroom are reviewed within the context of sociocultural theory.The paper attempts to indicate the better effect of language learning can be achieved by complementing one another in the classroom of teacher-centeredness and learner-centeredness.

Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory

We present a theoretical study of interactions of anionic and neutral serine （Ser） on pure or metal-doped graphene surfaces using density functional theory calculations. Interactions of both types of Ser with the pure graphene surface show weak non-covalent interactions due to the formation of-COOH…π, -COO^-…π, and -OH…π interactions. On metal- doped graphene, covalent interactions to the surface dominate, due to the formation of strong metal-O and O-metal-O interactions. Furthermore, the doped Fe, Cr, Mn, A1, or Ti enhances the ability of graphene to attract both types of Ser by a combination of the adsorption energy, the density of states, the Mulliken atomic charges, and differences of electron density. At the same time, the interaction strengths of anionic Ser on various graphene surfaces are stronger than those of neutral Ser. These results provide useful insights for the rational design and development of graphene-based sensors for the two forms of Ser by introducing appropriate doped atoms. Ti and Fe are suggested to be the best choices among all doped atoms for the anionic Ser and neutral Ser, respectively.

An extended multiple-support response spectrum method incorporating fluid-structure interaction for seismic analysis of deep-water bridges

The effects of ground motion spatial variability(GMSV)or fluid-structure interaction(FSI)on the seismic responses of deep-water bridges have been extensively examined.However,there are few studies on the seismic performance of bridges considering GMSV and FSI effects simultaneously.In this study,the original multiple-support response spectrum(MSRS)method is extended to consider FSI effect for seismic analysis of deep-water bridges.The solution of hydrodynamic pressure on a pier is obtained using the radiation wave theory,and the FSI-MSRS formulation is derived according to the random vibration theory.The influence of FSI effect on the related coefficients is analyzed.A five-span steel-concrete continuous beam bridge is adopted to conduct the numerical simulations.Different load conditions are designed to investigate the variation of the bridge responses when considering the GMSV and FSI effects.The results indicate that the incoherence effect and wave passage effect decrease the bridge responses with a maximum percentage of 86%,while the FSI effect increases the responses with a maximum percentage of 26%.The GMSV and FSI effects should be included in the seismic design of deep-water bridges.

Interactions between bubble and particles of key minerals of diasporic bauxite through the extended DLVO theory

The flotation of diasporic bauxite is to separate diaspore(valuable mineral)from aluminosilicate minerals(gangue minerals,mainly including kaolinite,illite and pyrophyllite),and the microscopic interaction force between the two types of minerals and air bubbles determines the separation efficiency.In this paper,based on the extended Derjaguin-Landau-Verwey-Overbeek(DLVO)theory,the van der Waals,electrostatic and hydrophobic interaction between particles of the four minerals mentioned above and air bubbles in collectorless solution were calculated first,and then diaspore and kaolinite were taken as examples to analyze the influence of various factors such as electrolyte concentration,mineral particle size,air bubble size,collector type(dodecylamine hydrochloride(DAH)and sodium oleate(NaOL))and concentration,and pulp pH on the interactions between the particles of valuable mineral and gangue minerals and air bubbles.The results showed that the total extended DLVO interactions between the four minerals and air bubbles were repulsive in most cases in collectorless solution.The increase in electrolyte concentration reduced the interaction force or even changed the direction of the force under certain circumstances.The addition of DAH and NaOL can reduce the adhesion energy barrier of kaolinitebubble and diaspore-bubble respectively.Each type of minerals exhibited a specific interface interaction response with air bubbles in each collector with different pH values.The research results have theoretical guiding significance for the optimization and directional control of diasporic bauxite flotation conditions.

Computation of Ship Hydrodynamic Interaction Forces in Restricted Waters using Potential Theory

A computer code based on the double-body potential flow model and the classic source panel method has been developed to study various problems of hydrodynamic interaction between ships and other objects with solid boundaries including the seabed. A peculiarity of the proposed implementation is the application of the so-called ＂moving-patch＂ method for simulating steady boundaries of large extensions. The method is based on an assumption that at any moment just the part of the boundary （＂moving patch＂） which lies close to the interacting ship is significant for the near-field interaction. For a specific case of the fiat bottom, comparative computations were performed to determine optimal dimensions of the patch and of the constituting panels based on the trade-off between acceptable accuracy and reasonable efficiency. The method was applied to estimate the sway force on a ship hull moving obliquely across a dredged channel. The method was validated for a case of ship-to-ship interaction when tank data were available. This study also contains a description of a newly developed spline approximation algorithm necessary for creating consistent discretizations of ship hulls with various degrees of refinement.

Interaction Theory of Asphalt and Rubber

Through scanning electron microscope （SEM）, spectral analysis, and component analysis tests, the interaction theory between asphalt and rubber was discussed. It is concluded that rubber powder become soft and bond together with each other after being mixed with asphalt. The asphalt changes from a smooth homogeneous matter to a continuous mixing system which is composed of rubber powder and asphalt. The interaction is mainly physical diffusion, but there are some chemical reactions in the process, especially at long reaction time.

Density Functional Theory Studies on the Intermolecular Interactions of Five Aza-calix[6]arene Host with HMX

Five fully optimized structures of complexes between aza-calix[6]arene host monomers（Ma～Me） and complexes（a～e） have been obtained at the B3LYP/6-31G（d） level.Natural bond orbital（NBO） analysis was performed to reveal the origin of the interaction.The intermolecular interaction energy was evaluated with basis set superposition error correction（BSSE） and zero point energy correction（ZPEC）.The B3LYP/6-31G（d） calculations on the five complexes have shown that the greatest interaction（–13.98 kJ/mol） is found in the complex between HMX and hexa-aza-calix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine.The results have indicated that intermolecular interaction energies of aza-calix[6]arenes with substituted group are stronger than those without substituted group,and those with amido are greater than with nitryl.Thus,hexa-azacalix[3]-p-tri-arene[3]-2-amido-1,3,5-tri-azine is rather equal to eliminate HMX from explosive waste water.

Study on Interaction Between Two Parallel Plates with Iteration Method in Functional Theory

By introducing the functional theory into the calculation of electric double layer （EDL） interaction, the interaction energies of two parallel plates were calculated respectively at low, moderate, and high potentials. Compared with the results of two existing methods, Debye-Hückel and Langmuir methods, which are applicable just to the critical potentials and perform poorly in the intermediate potential, the functional approach not only has much simpler expression of the EDL interaction energy, but also performs well in the entire range of potentials.

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.

Spin-Spin Interactions in Gauge Theory of Gravity, Violation of Weak Equivalence Principle and New Classical Test of General Relativity

For a long time, it has been generally believed that spin-spin interactions can only exist in a theory where Lorentz symmetry is gauged, and a theory with spin-spin interactions is not perturbatively renormalizable. But this is not true. By studying the motion of a spinning particle in gravitational field, it is found that there exist spin-spin interactions in gauge theory of gravity. Its mechanism is that a spinning particle will generate gravitomagnetic field in space-time, and this gravitomagnetic field will interact with the spin of another particle, which will cause spin-spin interactions. So, spin-spin interactions are transmitted by gravitational field. The form of spin-spin interactions in post Newtonian approximations is deduced. This result can also be deduced from the Papapetrou equation. This kind of interaction will not affect the renormalizability of the theory. The spin-spin interactions will violate the weak equivalence principle, and the violation effects are detectable. An experiment is proposed to detect the effects of the violation of the weak equivalence principle.

ENTROPIC CONTRIBUTION TO THE INTERACTION PARAMETER x IN THE POLYMER/OLIGOMER SYSTEM:A LATTICE CLUSTER THEORY CONSIDERATION

Entropic contribution to the interaction parameter (?) in the model incompressible polymer/oligomer system iscalculated by the lattice cluster theory(LCT).It is found that in the oligomer solvent,there exists a wide concentration rangethat the non-combinatorial“entropic interaction”term (?)φ_1φ_2 perceptibly counteracts the mean field combinary entropy△S_(MF).With the increase of the solvent size,both (?) and the ratio (?)φ_1φ_2/△S_(MF) first reach their maximum and finallybecome trivially to zero.It is worth noting that no any demixing was found in the current calculation.This makes thecontroversial idea“entropically driven demixing”even elusive.However,we propose that further work on compressiblepolymer solution with structured monomer will witness the demixing owning to an increased configurational correlation.

Design Method for Optimizing the Interactive Interface of Live Broadcasting Platform for the Elderly Users

In the era of network live broadcasting for everyone,the development of live broadcasting platforms is also more intelligent and diversified.However,in the face of a large group of elderly users,the interface interaction design mode used is still mainly based on the interaction mode for young groups,and is not designed for elderly users.Therefore,a design method for optimizing the interaction interface of live broadcasting platform for elderly users was proposed in this study.Firstly,the case study method and Delphi expert survey method were used to determine the design needs of elderly users and the design mode was analysed.Secondly,the orthogonal design principle was used to design a test sample of the interactive interface of live broadcasting platform applicable for the elderly users,and then a user evaluation system was established to calculate the weights of the design elements using hierarchical analysis,and then the predictive relationship between the design mode of the interactive interface of live broadcasting platform and the elderly users was established by Quantitative Theory I.Finally,Genetic Algorithm was applied to generate the optimized design scheme.The results showed that the design method based on the Genetic Algorithm and the combination of Quantitative Theory can scientifically and effectively optimize the design of the interactive interface of the live broadcasting platform for the elderly users,and improve the experience of the elderly users.

How Sense of Ritual in Tourism Impacts Tourists’Co-Creation of Tourism Experience Values:A Study Based on the Theory of Value Co-Creation

Establishing a sense of ritual within tourism consumption scenarios offers tourists the opportunity for interactive engagement.Drawing upon the value co-creation theory,this study constructed an influence mechanism model to examine tourists'active engagement in the process of co-creating tourism experience values.It employed Partial Least Squares Structural Equation Modeling(PLS-SEM)to empirically test the proposed hypotheses.The findings demonstrate that the model constructed in the present study exhibits robust reliability,validity,and explanatory power.The perception of the sense of ritual in tourism exerts a significant positive influence on tourists’co-creation of tourism experience values,thereby significantly enhancing both the communitas and flow experienced by tourists during their travels.Moreover,such communitas and flow can mediate the influence of the sense of ritual in tourism on tourists’co-creation of tourism experience values.This study contributes to advancing the current research on tourists’co-creation of tourism experience values and the sense of ritual in tourism,thereby providing theoretical foundations for cultivating a sense of ritual within tourism consumption scenarios.

Applied Mathematical Theory for Monetary-Fiscal Interaction in a Supranational Monetary Union

I utilize a differentiable dynamical system á la Lotka-Voletrra and explain monetary and fiscal interaction in a supranational monetary union. The paper demonstrates an applied mathematical approach that provides useful insights about the interaction mechanisms in theoretical economics in general and a monetary union in particular. I find that a common central bank is necessary but not sufficient to tackle the new interaction problems in a supranational monetary union, such as the free-riding behaviour of fiscal policies. Moreover, I show that supranational institutions, rules or laws are essential to mitigate violations of decentralized fiscal policies.