Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

Sulfur vacancies and heterogeneous interfaces promote high performance sodium storage of bimetallic chalcogenide hollow nanospheres

Transition metal sulfides have high theoretical capacities and are considered as potential anode materials for sodium-ion batteries.However,due to low inherent conductivity and significant volume expansion,the electrochemical performance is greatly limited.In this study,a nickel/manganese sulfide material(Ni_(0.96)S_(x)/MnS_(y)-NC)with adjustable sulfur vacancies and heterogeneous hollow spheres was prepared using a simple method.The introduction of a concentration-adjustable sulfur vacancy enables the generation of a heterogeneous interface between bimetallic sulfide and sulfur vacancies.This interface collectively creates an internal electric field,improving the mobility of electrons and ions,increasing the number of electrochemically active sites,and further optimizing the performance of Na~+storage.The direction of electron flow is confirmed by Density functional theory(DFT)calculations.The hollow nano-spherical material provides a buffer for expansion,facilitating rapid transfer kinetics.Our innovative discovery involves the interaction between the ether-based electrolyte and copper foil,leading to the formation of Cu_9S_5,which grafts the active material and copper current collector,reinforcing mechanical supporting.This results in a new heterostructure of Cu_9S_5 with Ni_(0.96)S_(x)/MnS_(y),contributing to the stabilization of structural integrity for long-cycle performance.Therefore,Ni_(0.96)S_(x)/MnS_(y)-NC exhibits excellent electrochemical properties following our modification route.Regarding stability performance,Ni0_(.96)S_(x)/MnS_(y)-NC demonstrates an average decay rate of 0.00944%after 10,000 cycles at an extremely high current density of 10000 mA g^(-1),A full cell with a high capacity of 304.2 mA h g^(-1)was also successfully assembled by using Na_(3)V_(2)(PO_(4))_(3)/C as the cathode.This study explores a novel strategy for interface/vacancy co-modification in the fabrication of high-performance sodium-ion batteries electrode.

Spin wave resonance frequency in bilayer ferromagnetic films with the biquadratic exchange interaction

The dependences of spin wave resonance(SWR)frequency on the surface anisotropy field,interface exchange coupling,symmetry,biquadratic exchange(BQE)interaction,film thickness,and the external magnetic field in bilayer ferromagnetic films are theoretically analyzed by employing the linear spin wave approximation and Green’s function method.A remarkable increase of SWR frequency,except for energetically lower two modes,can be obtained in our model that takes the BQE interaction into account.Again,the effect of the external magnetic field on SWR frequency can be increased by increasing the biquadratic to interlayer exchange ratio.It has been identified that the BQE interaction is of utmost importance in improving the SWR frequency of the bilayer ferromagnetic films.In addition,for bilayer ferromagnetic films,the frequency gap between the energetically highest mode and lowest mode is found to increase by increasing the biquadratic to interlayer exchange ratio and film thickness and destroying the symmetry of the system.These results can be used to improve the understanding of magnetic properties in bilayer ferromagnetic films and thus may have prominent implications for future magnetic devices.

Designing interactive glazing through an engineering psychology approach:Six augmented reality scenarios that envision future car human-machine interface

Background With an increasing number of vehicles becoming autonomous,intelligent,and connected,paying attention to the future usage of car human-machine interface with these vehicles should become more relevant.Several studies have addressed car HMI but were less attentive to designing and implementing interactive glazing for every day(autonomous)driving contexts.Methods Reflecting on the literature,we describe an engineering psychology practice and the design of six novel future user scenarios,which envision the application of a specific set of augmented reality(AR)support user interactions.Additionally,we conduct evaluations on specific scenarios and experiential prototypes,which reveal that these AR scenarios aid the target user groups in experiencing a new type of interaction.The overall evaluation is positive with valuable assessment results and suggestions.Conclusions This study can interest applied psychology educators who aspire to teach how AR can be operationalized in a human-centered design process to students with minimal pre-existing expertise or minimal scientific knowledge in engineering psychology.

Transport diffuse interface model for simulation of solid-fluid interaction

For solid-fluid interaction, one of the phase-density equations in diffuse interface models is degenerated to a "0 = 0" equation when the volume fraction of a certain phase takes the value of zero or unity. This is because the conservative variables in phasedensity equations include volume fractions. The degeneracy can be avoided by adding an artificial quantity of another material into the pure phase. However, nonphysical waves,such as shear waves in fluids, are introduced by the artificial treatment. In this paper,a transport diffuse interface model, which is able to treat zero/unity volume fractions, is presented for solid-fluid interaction. In the proposed model, a new formulation for phase densities is derived, which is unrelated to volume fractions. Consequently, the new model is able to handle zero/unity volume fractions, and nonphysical waves caused by artificial volume fractions are prevented. One-dimensional and two-dimensional numerical tests demonstrate that more accurate results can be obtained by the proposed model.

Parameter selection of pocket extraction algorithm using interaction interface

Pockets in proteins have been known to be very important for the life process. There have been several studies in the past to automatically extract the pockets from the structure information of known proteins. However, it is difficult to find a study comparing the precision of the extracted pockets from known pockets on the protein. In this paper, we propose an algorithm for extracting pockets from structure data of proteins and analyze the quality of the algorithm by comparing the extracted pockets with some known pockets. These results in this paper can be used to set the parameter values of the pocket extraction algorithm for getting better results.

The Creative Design Research of Product Appearance Based on Human-machine Interaction and Interface

Today’s product creative design has rendered many fe atures and has brought a great change in our everyday life, there are many new c hallenges in its traditional theory and principle. According to the traditional design theory, the FBS design model pays more attention to the function and stru cture of the product. But this model still couldn’t strengthen the relation bet ween product appearance design and human-machine design effectively. This paper adopt converse design thinking and presents an improved design thinking methodo logy based on C: FBS for product appearance design and give a general summarizat ion for the features, methods and technology based on human-machine interaction and interface. Meanwhile it also combines with the behavior design of product r elated IT fields and constructs a new outline to improve the design of product a ppearance supported by the technology of computer aided design. So the new metho d about design thinking for computer aided design, the new abstract product design model and the key problem of design thinking based on human-machine inte raction and interface are addressed in this paper. This kind of creative design theory that is driven by human-machine interaction and interface will help the development of CAD software system and the research of product design and manufa cture. Additionally, this paper gives some beneficial characters to address the theory based on human-machine interaction and interface. Meanwhile, combining with the developing of computer technology, the trends of design thinking based on t he technology of human-machine interaction and interface are also analyzed and discussed at the end of this paper.

INTERACTION OF PARTICLES WITH A SOLIDIFIED INTERFACE DURING SOLIDIFICATION OF METAL MATRIX COMPOSITE REINFORCED WITH PARTICLES

The interaction of particles with a solid-liquid interface during solidification of metal matrix composites has been investigated theoretically in this paper.Owing to the presence of particles in the melt,the shape of the solidification front and solute concentration field in front of solidification interface have been disturbed The thermodynamic method was employed,and a mathematical expression of the shape of the solidification interface and solute concentration field were deduced.Meanwhile,a theory is developed for evaluation of critical velocities of particles pushed by the solidification interface.A numerical simulation is done in which the critical velocity is evaluated as a function of particle size,thermal conductivity,diffusion coefficient,temperature gradient at the solidification front,the solid-liquid interfacial energy and the melt viscosity.The critical velocity is shown to be closely linked to the shape of the solidification interface and solute concentration field, and hence all the parameters also affect the shape of the solidification interface and solute concentration field of the front.

Monolithic approach to thermal fluid-structure interaction withnonconforming interfaces

This paper presents a monolithic approach to the thermal fluidstructure interaction （FSI） with nonconforming interfaces. The thermal viscous flow is governed by the Boussinesq approximation and the incompressible NavierStokes equations. The motion of the fluid domain is accounted for by an arbitrary LagrangianEulerian （ALE） strategy. A pseudosolid formulation is used to manage the deformation of the fluid do main. The structure is described by the geometrically nonlinear thermoelastic dynamics. An efficient data transfer strategy based on the Gauss points is proposed to guarantee the equilibrium of the stresses and heat along the interface. The resulting strongly coupled set of nonlinear equations for the fluid, solution procedure. A numerical example efficiency of the methodology. structure, and heat is solved by a monolithic is presented to demonstrate the robustness and

Interaction energy of interface dislocation loops in piezoelectric bi-crystals

Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals. A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves. Particularly, interactions between two straight segments of the interface dislocations are solved analytically, which can be applied to approximate any curved loop so that an analytical solution can be also achieved. Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.

Microstructure of interaction interface between Al-Si,Zn-Al alloys and Al_2O_(3p)/6061Al composite

Interaction behaviors between Al-Si, Zn-Al alloys and Al2O)3p)/6061Al composite at different heating temperatures were investigated. It is found that Al2O)3p)/6061Al composite can be wetted well by AlSi-1, AlSi-4 and Zn-Al alloys and an interaction layer forms between the alloy and composite during interaction. Little Al-Si alloys remain on the surface when they fully wet the composite and Si element in Al-Si alloy diffuses into composite entirely and assembles in the composite near the interface of Al-Si alloy/composite to form a Si-rich zone. The microstructure in interaction layer with Si penetration is still dense. Much more residual Zn-Al alloy exists on the surface of composite when it wets the composite, and porosities appear at the interface of Zn-Al alloy/composite. The penetration of elements Zn, Cu of Zn-Al alloy into composite leads to the generation of shrinkage cavities in the interaction layer and makes the microstructure of Al2O)3p)/6061Al composite loose.

Interface engineering in two-dimensional heterostructures towards novel emitters

Two-dimensional(2D) semiconductors have captured broad interest as light emitters, due to their unique excitonic effects. These layer-blocks can be integrated through van der Waals assembly, i.e., fabricating homo-or heterojunctions, which show novel emission properties caused by interface engineering. In this review, we will first give an overview of the basic strategies that have been employed in interface engineering, including changing components, adjusting interlayer gap, and tuning twist angle. By modifying the interfacial factors, novel emission properties of emerging excitons are unveiled and discussed. Generally, well-tailored interfacial energy transfer and charge transfer within a 2D heterostructure cause static modulation of the brightness of intralayer excitons. As a special case, dynamically correlated dual-color emission in weakly-coupled bilayers will be introduced, which originates from intermittent interlayer charge transfer. For homobilayers and type Ⅱ heterobilayers, interlayer excitons with electrons and holes residing in neighboring layers are another important topic in this review. Moreover, the overlap of two crystal lattices forms moiré patterns with a relatively large period, taking effect on intralayer and interlayer excitons. Particularly, theoretical and experimental progresses on spatially modulated moiré excitons with ultra-sharp linewidth and quantum emission properties will be highlighted. Moiré quantum emitter provides uniform and integratable arrays of single photon emitters that are previously inaccessible, which is essential in quantum many-body simulation and quantum information processing. Benefiting from the optically addressable spin and valley indices, 2D heterostructures have become an indispensable platform for investigating exciton physics, designing and integrating novel concept emitters.

Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.

Quantitatively probing interactions between membrane with adaptable wettability and oil phase in oil/water separation

The membrane method based on adaptive wettability shows great advantages in oil-water separation.At present,researches focus on the excellent application performance of the membrane material,while the quantitative analysis of interactions in oil-water separation is rarely recognized.Herein,we constructed an adaptable wettability membrane with multiple polymer networks by polydopamine(PDA)and mussel-inspired amphiphilic polymer.Based on the Owens three-probe liquid method,the surface energy of the modified membrane was verified to meet the adaptive wettability conditions,with surface energies(γ-8)of 147.6 mJ m^(−2)(superhydrophilic/underwater superoleophobic)and 49.87 mJ m^(−2)(superhydrophobic/superoleophobic),respectively.The adhesion or repulsion of the membrane to the oil phase under different conditions during the separation process was quantified by the chemical probe AFM technique.In addition,the oil-water selective separation mechanism was further analyzed in a simplified membrane microchannel model.The results show that the different wetting produces capillary additional pressure in opposite directions,resulting in different energies to be overcome when the oil or water passes through the microchannels,thus achieving selective separation.

A Simplified Method for Estimating the Initial Stiffness of Monopile-Soil Interaction Under Lateral Loads in Offshore Wind Turbine Systems

The interface mechanical behavior of a monopile is an important component of the overall offshore wind turbine structure design.Understanding the soil-structure interaction,particularly the initial soil-structure stiffness,has a significant impact on the study of natural frequency and dynamic response of the monopile.In this paper,a simplified method for estimating the interface mechanical behavior of monopiles under initial lateral loads is proposed.Depending on the principle of minimum potential energy and virtual work theory,the functions of soil reaction components at the interface of monopiles are derived;MATLAB programming has been used to simplify the functions of the initial stiffness by fitting a large number of examples;then the functions are validated against the field test data and FDM results.This method can modify the modulus of the subgrade reaction in the p-y curve method for the monopile-supported offshore wind turbine system.

Web GIS Human-Machine Interactive Interface Design with VISI

The fusion of VlSI （visual identity system Internet）, digital maps and Web GIS is presented. Web GIS interface interactive design with VISI needs to consider more new factors. VISI can provide the design principle, elements and contents for the Web GIS. The design of the Wuhan Bus Search System is fulfilled to confirm the validity and practicability of the fusion.

Conversational Documentarianism in Instagram： Multidimensional Interface and Interactivity

What are the articulative semiotic characteristics of the Instagram interface, and how do they contribute to the construction of documentary, conversational photographic discourses with social purposes？ This is a semiotic analysis of the Instagram interface as an interactive and conversational platform in creating new photographic documentary strategies for social purposes, to which we have applied the model of textual conversation as outlined by Bettetini （1984） and the concept of multidimensional interactivity proposed by Sally McMillan （2006）. We shall analyse the work of Pachi Tamer （@cachafaz） in Instagram,and in particular the ＂Jim-Oktoberfest＂ case, the One-Dollar-Dreams site and the same author＇s ＂Sebasti^in＂ case from a semiotic perspective.

Functional-Material-Based Touch Interfaces for Multidimensional Sensing for Interactive Displays:A Review

Multidimensional sensing is a highly desired attribute for allowing human-machine interfaces(HMIs)to perceive various types of information from both users and the environment,thus enabling the advancement of various smart electronics/applications,e.g.,smartphones and smart cities.Conventional multidimensional sensing is achieved through the integration of multiple discrete sensors,which introduces issues such as high energy consumption and high circuit complexity.These disadvantages have motivated the widespread use of functional materials for detecting various stimuli at low cost with low power requirements.This work presents an overview of simply structured touch interfaces for multidimensional(x-y location,force and temperature)sensing enabled by piezoelectric,piezoresistive,triboelectric,pyroelectric and thermoelectric materials.For each technology,the mechanism of operation,state-of-the-art designs,merits,and drawbacks are investigated.At the end of the article,the author discusses the challenges limiting the successful applications of functional materials in commercial touch interfaces and corresponding development trends.

Numerical study on shock-accelerated heavy gas cylinderswith diffusive interfaces

Interactions of shock wave and heavy gas cylinders with different diffusive interfaces are numerically investigated. Comparisons among these interfaces are made in terms of cylinder morphology, wave system evolution, fluids mixing, and circulation generation. Navier-Stokes equations are solved in the present work to simulate the complex multi-fluid flow. The fifth-order weighted essentially non-oscillatory scheme is used to compute the numerical flux. The influence of interface diffusion is revealed by the numerical results. The cylinders with similar geometric scale but different diffusion interface have great similarities in the hydrodynamic characteristics, including the interface morphology, shock focusing and molecular mixing, as well as circulation deposition. For the cases with more serious interface diffusion, the cylinder develops into more regular vortex pairs. The diffusive interface greatly mitigates the strength of the reflected shock wave and weakens the shock focusing capability. Some interface structural features are also recorded and analyzed. The diffusive interface brings about slower molecular mixing and less circulation generation. The circulation deposition on different interfaces is quantitatively investigated and compared with the theoretical models. The theoretical models are found to be applicable to the scenarios of diffusive interfaces.

Intermolecular and Surface Interactions in Engineering Processes

Interactions involving chemical reagents,solid particles,gas bubbles,liquid droplets,and solid surfaces in complex fluids play a vital role in many engineering processes,such as froth flotation,emulsion and foam formation,adsorption,and fouling and anti-fouling phenomena.These interactions at the molecular,nano-,and micro scale significantly influence and determine the macroscopic performance and efficiency of related engineering processes.Understanding the intermolecular and surface interactions in engineering processes is of both fundamental and practical importance,which not only improves production technologies,but also provides valuable insights into the development of new materials.In this review,the typical intermolecular and surface interactions involved in various engineering processes,including Derjaguin–Landau–Verwey–Overbeek(DLVO)interactions(i.e.,van der Waals and electrical doublelayer interactions)and non-DLVO interactions,such as steric and hydrophobic interactions,are first introduced.Nanomechanical techniques such as atomic force microscopy and surface forces apparatus for quantifying the interaction forces of molecules and surfaces in complex fluids are briefly introduced.Our recent progress on characterizing the intermolecular and surface interactions in several engineering systems are reviewed,including mineral flotation,petroleum engineering,wastewater treatment,and energy storage materials.The correlation of these fundamental interaction mechanisms with practical applications in resolving engineering challenges and the perspectives of the research field have also been discussed.