Manifestation of Color Confinement in the YY Model for Atomic Nuclei

In this paper, a manifestation of the well-known color confinement from the QCD (quantum chromodynamics) in the newly developed YY model for the atomic nucleus is presented. There is a wonderful correspondence between the structural requirements from the YY model and some elementary properties of the color dynamics from QCD. The open questions in the YY model, namely the holding forces for triple nodes and for pairing space links, are exactly covered by the three-color compensation or by the paired color anti-color balance. We will see what colors and anti-colors do mean in the YY model, how up quarks and down quarks get assigned a color or anti-color. We will discover some relationships between gluon-based interactions as described in the standard model and pairing space links in the YY model.

Study on Modification Mechanism of Rare Earth in ZA27 Cast Alloy with Electronic Theory and Molecular Dynamics Method

A model of liquid ZA27 cast alloy is established according to molecular dynamics theory and an atomic structural model of co-existent a phase and liquid is also presented by means of computer programming. Recursion method is adopted to calculate the electronic structure of RE (rare earth) in grains and around phase boundaries respectively. The calculation shows that RE is more stable around phase boundaries than in grains, which explains the fact that the solution of RE in a phase is less, and RE mainly aggregates in front of phase boundary. The calculations of bonding order integrals also show that RE in front of phases hardly solidify onto the grain surfaces as active element so as to prevent grains growth and refine the grains. As a result, the modification mechanism of RE may be explained from the view of electronic structure.

Effect of Silicon Content on Thermodynamics of Austenite Decomposition in C-Si-Mn TRIP Steels

Some numerical models such as central atoms model （CAM） and superelement model were used to simulate the thermodynamics of austenite decomposition in the Fe-C-Mn-Si TRIP （transformation induced plasticity） steels. Thermodynamic calculations were carried out under a para-equilibrium （PE） condition. The results show that certain silicon content can accelerate the polygonal ferritic transformation and increase the volume fraction and stability of retained austenite by retarding the precipitation of carbides during the bainitic transformation.

Modification Mechanism of Rare Earth Elements in ZA27 Casting Alloys

The model of the liquid-phase ZA27 alloys was set up by molecular dynamics theory. The atomic structure of phase, RE-compounds, and the phase-liquid interface in ZA27 alloys were constructed by computer programming. Electronic structures of phase with rare earth elements dissolved and of phase-liquid interfaces with rare earth elements enrichment in ZA27 casting alloys were investigated by using the Recursion method. The ESE energy of RE elements and the structure energy of RE-compounds, phase, and the liquid-phase ZA27 alloys were calculated. The results show that rare earth elements are more stable to be in the phase interface than in phase, which explains the fact of very small solid solubility of rare earth elements in phase, and the enrichment in the solid-liquid growth front. This makes dendrite melt and break down, dissociate and propagate. RE-compounds can act as heterogeneous nuclei for phase, leading to phase refinement. All above elucidates the modification mechanism of rare earth elements in zinc-aluminum casting alloys at electronic level.

EQUATION OF STATE CALCULATIONS FOR HOT, DENSE MATTER AT ARBITRARY DENSITIES AND TEMPERATURES

Within the approximations of spherical lattice cell, central-field, and relativistic Fermi statis- tics, an algorithm with average atom model is presented to calculate the electronic energy levels and equation of state for hot and dense matter at arbitrary densities and temperatures. Choosing Zink's analytical potential as initial potential, we have solved the Dirac-Slater equation which satisfies the Weigner-Seitz boundary condition. The electronic energy bands are not taken into account. Tak- ing energy level degeneracy as a continuous function of density, we have considered the pressure ionization effects for highly dense matter. Results for ^(13)Al atom are shown.

Quantitative structure-property relationship of aromatic sulfur-containing carboxylates

Based on quantum chemical calculations, TLSER model(theoretical linear solvation energy relationships) and atomic charge approach were applied to model the partition properties(water solubility and octanol/water partition coefficient) of 96 aromatic sulfur-containing carboxylates, including phenylthio, phenylsulfinyl and phenylsulfonyl carboxylates. In comparison with TLSER models, the atomic charge models are more accurate and reliable to predict the partition properties of the kind of compounds. For the atomic charge models, the molecular descriptors are molecular surface area(S), molecular shape(O), weight(M W), net charges on carboxyl group(Q OC), net charges of nitrogen atoms(Q N), and the most negative atomic charge(q -) of the solute molecule. For water solubility(log S W) and octanol/water partition coefficient(log K OW), the correction coefficients r 2 adj(adjusted for degrees of freedom) are 0.936 and 0.938, and the standard deviations are 0.364 and 0.223, respectively.

Molecular Dynamics Simulation of Liquid Noble Metals Au and Ag

1.IntroductionRecently Daw and Baskes[1,2]proposed the embedded atom model(EAM)on the basisof quasi-atom concept[3]and density-function theory.It is applicable to the transition met-als as well as the simple metals.It has been widely used in point defect[4],surface[5]andthermal expansion[6].Foiles[7]made the application of the EAM to liquid transition metalsand showed that the EAM also provided a realistic description of the energetics and structure

The Boguslawski Melting Model

The anharmonic vibrator, whose expression of potential energy contains second and third powers of coordinates, is treated on the basis of dynamical procedure, which presents the state of motion by means of mean position and mean amplitude of vibration. The divergent statistical integral comes here not into consideration. The free energy is represented through mean atomic displacement and developed in power series, retaining fourth degree. The graphs show that at certain temperature, the minimum in free energy disappears, and the atom escapes from the potential pit. A simple atomic model that represents this phenomenon is proposed and the influence of model dimension and pressure on melting temperature will be presented.

Differential cross sections of elastic electron scattering from CH4. CF4 and SF6 in the energy range l00-700eV

We investigate the differential cross sections （DCS） of elastic electron scattering from CH4, CF4 and SF6 at six impact energies in a range of 100 700eV by employing the independent atom model （IAM） together with the relativistic partial waves. The atom is present in an optical potential which is complex, spherically symmetric, and energy dependent. The optical potential of the atom is the sum of the direct static, dynamic polarization, local exchange and modified absorption potentials. The results obtained by using a modified absorption potential show significant improvements on the unmodified absorption potential results. The present results are generally in good agreement with experimental data available. In addition, the present results indicate that the structure of molecule manifests the observable effects on electron- molecule scattering.

Comments on Quasicrystals

The discoveries of so-called quasicrystals have broken through the theoretic foundation set up by the classical crystallographic group theory since 1891 and proposed new topics for study of solid structures. Electron diffraction patterns (EDP' s) and high-resolution microscopic (HREM) images have proved invaluable tools of studying the structures of crystals. The recognition and determination of EDP's and HREM images of a real-structure play a key role for understanding the structure. This paper will introduce some new developments about crystallographic group theory and new image processing methods on EDP's and HREM images. Contrary to popular beliefs, the research shows that quasicrystals can be understood (perturbed) complex periodic structures.

Radiative properties of matter based on quantum statistical method

We present the preliminary results of our code OPAQS（opacity calculation using quantum statistical model） that is based on the self consistent Hartree-Fock-Slater model for the average atom. The code is capable of performing robust calculations of average charge state, frequency-dependent and mean opacities. The accuracy of the atomic model is verified by comparing the calculations of average charge state with various published results. The monochromatic opacities for iron computed at different sets of temperatures and densities are compared with LEDCOP. The Rosseland and Planck opacities for iron and aluminum are validated with some state-of-the-art codes. The results are in good agreement with the published data.

Effect of radiation on compressibility of hot dense sodium and iron plasma using improved screened hydrogenic model with𝑙splitting

High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiation emission,etc.The response of materials experiencing a strong shock can be determined by its shock Hugoniot calculations which are frequently applied in numerical and experimental studies in inertial confinement fusion,laboratory astrophysical plasma,etc.These studies involve high energy density plasmas in which the radiation plays an important role in determining the energy deposition and maximum compressibility achieved by the shock within material.In this study,we present an investigation for the effect of radiation pressure on the maximum compressibility of the material using shock Hugoniot calculations.In shock Hugoniot calculations,an equation of state(EOS)is developed in which electronic contributions for EOS calculations are taken from an improved screened hydrogenic model with−l splitting(I-SHML)[High Energy Density Physics(2018)2648]under local thermodynamic equilibrium(LTE)conditions.The thermal ionic part calculations are adopted from the state of the art Cowan model while the cold ionic contributions are adopted from the scaled binding energy model.The Shock Hugoniot calculations are carried out for sodium and iron plasmas and our calculated results show excellent agreement with published results obtained by using either sophisticated self-consistent models or the first principle study.

Ion population fraction calculations using improved screened hydrogenic model with l-splitting

Ion population fraction（IPF） calculations are very important to understand the radiative spectrum emitted from the hot dense matter. IPF calculations require detailed knowledge of all the ions and correlation interactions between the electrons of an ion which are present in a plasma environment. The average atom models, e.g., screened hydrogenic model with l-splitting（SHML）, now have the capabilities for such calculations and are becoming more popular for in line plasma calculations. In our previous work [Ali A, Shabbir Naz G, Shahzad M S, Kouser R, Rehman A and Nasim M H 2018 High Energy Density Phys. 26 48], we have improved the continuum lowering model and included the exchange and correlation effects in SHML. This study presents the calculation of IPF using classical theory of fluctuation for our improved screened hydrogenic model with l-splitting（I-SHML） under local thermodynamic equilibrium conditions for iron and aluminum plasma over a wide range of densities and temperatures. We have compared our results with other models and have found a very good agreement among them.

A steered molecular dynamics study on the elastic behaviour of knotted polymer chains

In this paper the influence of a knot on the structure of a polymethylene （PM） strand in the tensile process is investigated by using the steered molecular dynamics （SMD） method. The gradual increasing of end-to-end distance, R, results in a tighter knot and a more stretched contour. That the break in a knotted rope almost invariably occurs at a point just outside the ＇entrance＇ to the knot, which has been shown in a good many experiments, is further theoretically verified in this paper through the calculation of some structural and thermodynamic parameters. Moreover, it is found that the analyses on bond length, torsion angle and strain energy can facilitate to the study of the localization and the size of a knot in the tensile process. The symmetries of torsion angles, bond lengths and bond angles in the knot result in the whole symmetry of the knot in microstructure, thereby adapting itself to the strain applied. Additionally, the statistical property of the force-dependent average knot size illuminates in detail the change in size of a knot with force f, and therefore the minimum size of the knot in the restriction of the potentials considered in this work for a PM chain is deduced. At the same time, the difference in response to uniaxial strain, between a knotted PM strand and an unknotted one is also investigated. The force-extension profile is easily obtained from the simulation. As expected, for a given f, the knotted chain has an R significantly smaller than that of an unknotted polymer. However, the scaled difference becomes less pronounced for larger values of N, and the results for longer chains approach those of the unknotted chains.

MODELING OF A SOLID CONE PRESSURE-SWIRL ATOMIZER

A Ballistic Modeling (BM) / Discrete Droplet Modeling (DDM) method is used to de- termine the characteristics of a solid cone pressure-swirl atomizer (Dyna Coin nozzle) . The charac- teristic of its liquid spray is of considerable importance to the operation and performance of com- bustion systems. A two-dimensional spray model has been developed to simulate a continuous spray under steady-state condition . This model can simulate the resultant drop-sizc of atomization and reveal the effects of the important physical variables such as fuel injection pressure, air pressure(or density), co-axial air flow and fuel properties on the result of atomization process. Dimensional analysis is used to simulate the drop-size immcdiately after jet breakup and further breakup of the droplets is determined by testifying the critical condition of aerodynamics breakup i.e.(Wed)c= 8 / CD.

Recent progress on borophene： Growth and structures

Boron is the neighbor of carbon on the periodic table and exhibits unusual physical characteristics derived from electron-deficient, highly delocalized covalent bonds. As the nearest neighbor of carbon, boron is in many ways similar to carbon, such as having a short covalent radius and the flexibility to adopt sp2 hybridization. Hence, boron could be capable of forming monolayer structural analogues of graphene. Although many theoretical papers have reported finding two-dimensional allotropes of boron, there had been no experimental evidence for such atom-thin boron nanostructures until 2016. Recently, the successful synthesis of single-layer boron （referred to as borophene） on the Ag（lll） substrate opens the era of boron n-nostructures. In this brief review, we will discuss the progress that has been made on borophene in terms of synthetic techniques, characterizations and the atomic models. However, borophene is just in infancy; more efforts are expected to be made in future on the controlled synthesis of quality samples and tailoring its physical properties.

A COMPUTATION MODEL FOR ATOMIZATION FLOW

In the paper the phenomena of atomization flow are described and a computation model of atomization flow is proposed.Formulas or methods of calculating various affected areas for at- omization flow are presented.

A Concordant Shift Model for Flow in Bulk Metallic Glasses

The homogeneous plastic flow in bulk metallic glasses （BMGs） must be elucidated by an appropriate atomistic mechanism. It is proposed that a so-called concordant shifting model, based on rearrangements of five-atom subclusters, can describe the plastic strain behaviour of BMGs in a temperature range from room temperature to the supercooled liquid region. To confirm the effectiveness of the atomic concordant shifting model, a comparative investigation between the vacancy/atom model and the concordant shifting model is carried out based on the estimation of the strain rate deduced from two models. Our findings suggest that the atomic concordant shifting model rather than the vacancy/atom exchange model can well predict the large strain rate in the superplasticity of BMGs.

Molecular Dynamics Simulation of Persistent Slip Bands Formation in Nickel-base Superalloys

Persistent slip band （PSB） is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands since the 1950s when Wadsworth[1] observed the fatigue fracture in copper. Simulations have indicated that PSBs formation during fatigue crack initiation is related to the dislocation driving force and interaction. In this paper, a molecular dynamics （MD） simulation associated with embedded atom model （EAM） is applied to the PSBs formation in nickel-base superalloys with different microstructure and temperature under tensile- tensile loadings. Five MD models with different microstructure （pure 5/ phase and γ/γ＇ phase）, grain orientation （[1 0 0][0 1 0][0 0 1] and [1 1 1][1 0 1][1 2 1]） and simulation temperature （300 K, 600 K, 900 K） were built up in these simulations. Our results indicated that within the γ phase by massive dislocations, pile-up and propagation which can penetrate the grain. Also, it is found that the temperature will affect the material fatigue performance and blur PSBs appearance. The simulation results are in strong agreement with published experimental test result. This simulation is based on the work[2]. The highlights of the article include： 1） investigation of the PSB formation via molecular dynamics simulation with three different parameters, 2） conduct of a new deformation and velocity combination controlled simulation for the PSB formation, 3） high-performance computing of PSB formation, and 4） systematic analysis of the PSB formation at the atomic scale in which the dislocation plays a critical role.

An improved theoretical formulation for Sauter mean diameter of pressure-swirl atomizers using geometrical parameters of atomization

This study discusses the development of a mathematical model that is capable ofpredicting the drop size mean diameter of the spray generated by a pressure swirl atomizer,considering the effects of the liquid’s viscosity and the geometrical parameters of this typeof injector, as well as the angle of incidence of the inlet channels (j and b) and atomizationparameters (k, 8), obtained from hyperbolic relations. Additionally, this model investigatesthe phenomena of rupture and stability that are observed in the conical liquid film, in whichthe importance of a new geometrical parameter of atomization, “8”, which immediately influences the drop size diameter of the spray, should be highlighted. The results that are obtainedusing this model are compared with analytical results of Couto, Wang and Lefebvre, Jasuja,Radcliffe and Lefebvre, experimental results and numerics (Hollow cone atomization model),using the Ansys Fluent software for the validation and consistency of the model proposed in Rivas (2015). This model yields good approximations as compared to that yielded using otheralternative mathematical models, demonstrating that the new atomization geometric parameter“8” is an “adjustment” factor that exhibits considerable significance while designing pressureswirl atomizers according to the required SMD. Furthermore, this model is easy to use, withreliable results, and has the advantage of saving computational time.