1D/3D Coupling Calculation Analysis on Bus Cooling System

Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.

Implementation of high-fidelity neutronics and thermal–hydraulic coupling calculations in HNET

To perform nuclear reactor simulations in a more realistic manner,the coupling scheme between neutronics and thermal-hydraulics was implemented in the HNET program for both steady-state and transient conditions.For simplicity,efficiency,and robustness,the matrixfree Newton/Krylov(MFNK)method was applied to the steady-state coupling calculation.In addition,the optimal perturbation size was adopted to further improve the convergence behavior of the MFNK.For the transient coupling simulation,the operator splitting method with a staggered time mesh was utilized to balance the computational cost and accuracy.Finally,VERA Problem 6 with power and boron perturbation and the NEACRP transient benchmark were simulated for analysis.The numerical results show that the MFNK method can outperform Picard iteration in terms of both efficiency and robustness for a wide range of problems.Furthermore,the reasonable agreement between the simulation results and the reference results for the NEACRP transient benchmark verifies the capability of predicting the behavior of the nuclear reactor.

Close coupling calculations for excitation partial cross sections in Ne-HF collisions

This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately at the incident energies of 48.35, 75, 120 and 150meV. The reliability of the results is demonstrated by comparison with previously published theoretical findings. Based on the calculations, the effect of the potential energy surface on the excitation partial cross sections is discussed in detail.

CALCULATION OF FUEL SLOSHING AND ITS COUPLING VIBRATION WITH A TANK

The response of fuel-tank-sloshing to aircraft maneuver is a difficult mathematical problem to be solved. Beginning with setting up the mechanical model and the respective mathematical model, this paper uses both F.E. and B.E.M. to imitate the sloshing process. The paper has developed some special techniques to deal with strong nonlinear characteristics, and provided satisfactory numerical results of displacements and stress for low frequency, resonance, high frequency and fuel tank dynamic response characteristics. The program not only assures convergence and stability of the solution, but also has the function of graphic display. It is a valuable technique to deal with the strong nonlinear oscillation of fuel tank with large amplitude and moving boundary condition on free surface.

A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.

Efficient C-N coupling in electrocatalytic urea generation on copper carbonate hydroxide electrocatalysts

Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)_2CO_(3))as an efficient CO_(2)NO_(3)RR electrocatalyst with an impressive urea Faradaic efficiency of45.2%±2.1%and a high yield rate of 1564.5±145.2μg h~(-1)mg_(cat)~(-1).More importantly,H_(2) evolution is fully inhibited on this electrocatalyst over a wide potential range between-0.3 and-0.8 V versus reversible hydrogen electrode.Our thermodynamic simulation reveals that the first C-N coupling follows a unique pathway on Cu_2(OH)_2CO_(3) by combining the two intermediates,~*COOH and~*NHO.This work demonstrates that high selectivity and yield rate of urea can be simultaneously achieved on simple Cu-based electrocatalysts in CO_(2)NO_(3)RR,and provide guidance for rational design of more advanced catalysts.

Progress in ab initio in-medium similarity renormalization group and coupled-channel method with coupling to the continuum

Over the last decade,nuclear theory has made dramatic progress in few-body and ab initio many-body calculations.These great advances stem from chiral efective feld theory(xEFT),which provides an efcient expansion and consistent treatment of nuclear forces as inputs of modern many-body calculations,among which the in-medium similarity renormalization group(IMSRG)and its variants play a vital role.On the other hand,signifcant eforts have been made to provide a unifed description of the structure,decay,and reactions of the nuclei as open quantum systems.While a fully comprehensive and microscopic model has yet to be realized,substantial progress over recent decades has enhanced our understanding of open quantum systems around the dripline,which are often characterized by exotic structures and decay modes.To study these interesting phenomena,Gamow coupled-channel(GCC)method,in which the open quantum nature of few-body valence nucleons coupled to a deformed core,has been developed.This review focuses on the developments of the advanced IMSRG and GCC and their applications to nuclear structure and reactions.

Theoretically predicted innovative palladium stripe dopingcobalt(111) surface with excellent catalytic performance for carbonmonoxide oxidative coupling to dimethyl oxalate

Pd-based catalysts are extensively employed to catalyze CO oxidative coupling to generate DMO,while the expensive price and high usage of Pd hinder its massive application in industrial production.Designing Pd-based catalysts with high efficiency and low Pd usage as well as expounding the catalytic mechanisms are significant for the reaction.In this study,we theoretically predict that Pd stripe doping Co(111)surface exhibits excellent performance than pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface,and clearly expound the catalytic mechanisms through the density functional theory(DFT)calculation and micro-reaction kinetic model analysis.It is obtained that the favorable reaction pathway is COOCH_(3)-COOCH_(3)coupling pathway over these four catalysts,while the rate-controlling step is COOCH_(3)+CO+OCH_(3)→2COOCH_(3)on Pd stripe doping Co(111)surface,which is different from the case(2COOCH_(3)→DMO)on pure Pd(111),Pd monolayer supporting on Co(111)and Pd single atom doping Co(111)surface.This study can contribute a certain reference value for developing Pd-based catalysts with high efficiency and low Pd usage for CO oxidative coupling to DMO.

Determination of Crosslinking and Grafting in Polyurethane-acrylic Hybrid Material and Their Theoretical Calculations

A theoretical method to calculate the mode of polyurethane（PU） prepolymers grafted to polyacrylic（PAC） was presented. Using hydroxyethyl acrylate（HEA） as coupling agent, polyurethane-acrylics（PU-AC） hybrid latexes were prepared with varying HEA level and the reaction of HEA with PU prepolymers at different temperatures, and PU grafted to PAC was experimentally determined. The results show that PU grafted to PAC regularly increased, and the non-grafted and linear free PU regularly decreased with increase in HEA/NCO（isocyanate group）. The grafted PU on PAC was not proportional to HEA. More than half of linear PU prepolymers were grafted to PAC when HEA was at a low level with HEA/NCO at 0.33. While grafted PU increased to 84.80%（mass fraction）, when HEA/NCO increased to 1.0. The results were interpreted based on the theoretical calculation of PU grafted to PAC by the present method.

STUDY OF TOPOLOGY OPTIMIZATION FOR THERMO-STRUCTURAL COUPLING FIELD

A number of critical problems of topology optimization concerning the thermostructural coupling field axe studied at length. The governing equations and topology optimization model for the thermal-structural coupling field axe derived, with an adjoint method for sensitivity analysis of the thermo-structural coupling field proposed. The optimization algorithm for coupling field topology optimization is investigated and a flowchart of coupling field topology optimization presented. The theory and algorithms axe implemented and verified by two numerical examples.

Theoretical Study on the Mechanism of Sonogashira Coupling Reaction

The mechanism of palladium-catalyzed Sonogashira cross-coupling reaction has been studied theoretically by DFT （density functional theory） calculations. The model system studied consists of Pd（PH3）2 as the starting catalyst complex, phenyl bromide as the substrate and acetylene as the terminal alkyne, without regarding to the co-catalyst and base. Mechanistically and energetically plausible catalytic cycles for the cross-coupling have been identified. The DFT analysis shows that the catalytic cycle occurs in three stages： oxidative addition of phenyl bromide to the palladium center, alkynylation of palladium（Ⅱ） intermediate, and reductive elimination to phenylacetylene. In the oxidative addition, the neutral and anionic pathways have been investigated, which could both give rise to cis-configured palladium（Ⅱ） diphosphine intermediate. Starting from the palladium（Ⅱ） diphosphine intermediate, the only identifiable pathway in alkynylation involves the dissociation of Br group and the formation of square-planar palladium（Ⅱ） intermediate, in which the phenyl and alkynyl groups are oriented cis to each other. Due to the close proximity of phenyl and alkynyl groups, the reductive elimination of phenylacetylene proceeds smoothly.

The superconducting properties of a Pb/MoTe_2/Pb heterostructure:First-principles calculations within the anisotropic Migdal–Eliashberg theory

The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.

Multiple ionization of atoms and molecules impacted by very high-q fast projectiles in the strong coupling regime(q/v > 1)

In this paper, we present a simple theoretical approach to calculate the multiple ionization of big atoms and molecules induced by very high-q fast projectiles in a strong coupling regime （q/v 〉 1）. The results obtained from this approach are in excellent agreement with the available experimental data. A probable scenario of molecular multiple ionization by fast and very high-q projectiles is discussed. The very small computational time required here and the good agreement with the existing experimental data make it a good candidate for studying the multiple ionization of complex molecules under high linear energy transfers.

Strong anti-strain capacity of CoFeB/MgO interface on electronic structure and state coupling

Electronic structure and spin-related state coupling at ferromagnetic material （FM）/MgO （FM = Fe, CoFe, CoFeB） interfaces under biaxial strain are evaluated using the first-principles calculations. The CoFeB/MgO interface, which is su- perior to the Fe/MgO and CoFe/MgO interfaces, can markedly maintain stable and effective coupling channels for majority- spin A1 state under large biaxial strain. Bonding interactions between Fe, Co, and B atoms and the electron transfer between Bloch states are responsible for the redistribution of the majority-spin A1 state, directly influencing the coupling effect for the strained interfaces. Layer-projected wave function of the majority-spin Al state suggests slower decay rate and more stable transport property in the CoFeB/MgO interface, which is expected to maintain a higher tunneling magnetoresistance （TMR） value under large biaxial strain. This work reveals the internal mechanism for the state coupling al strained FM/MgO interfaces. This study may provide some references to the design and manufacturing of magnetic tunnel .junctions with high tunneling magnetoresistance effect.

π-π Stacking and Magnetic Coupling Mechanism on a Mono-nuclear Mn(Ⅱ) Complex

A new mono-nuclear Mn（Ⅱ） complex [Mn（MPT）2（NCS）（HOCH3）]ClO4（MPT = 2-methoxyl-1,10-phenanthroline） has been synthesized with 2-methoxyl-1,10-phenanthroline and thiocyanate anion as ligands,and its crystal structure was determined by X-ray crystallography.The crystal data：monoclinic system,space group P21/c with a = 12.8849（17）,b = 15.684（2）,c = 14.2703（19） ,β = 92.126（2）°,V = 2881.9（7） 3,Z = 4,C28H24ClMnN5O7S,Mr = 664.97,Dc = 1.533 g/cm3,F（000） = 1364 and μ = 0.679 mm-1.In the crystal,MPT functions as a bidentate ligand and Mn（Ⅱ） ion assumes a distorted octahedral geometry.In the crystal there are two types of π-π stacking interactions among the adjacent complexes,which involves 1,10-phenanthroline rings.The theoretical calculations reveal that the two types of π-π stacking resulted in a weak anti-ferromagnetic coupling with 2J =-14.68 cm-1 and a weak ferromagnetic coupling with 2J = 0.70 cm-1,respectively.The theoretical calculations also reveal that there are both spin polarization and spin delocalization in the two π-π stacking systems,and the magnetic coupling signs are unable to explain with McConnell I spin-polarization mechanism.

Comment on “Exact Solution of Persistent Currents in One-Dimensional Mesoscopic Rings with Consideration of Electron-Phonon Coupling”

The effect of electron-phonon coupling on persistent currents in one-dimensional rings is an interesting and not completely solved problem.Reference 1 claims that the exact solution of persistent current in one-dimensiona.1 ring with consideration of electron-phonon coupling has been found out,and the effects of persistent current and the interaction between electron and phonon can be considered separately.As well-known,in the quantum mechanics and the solid state physics only a few of equations can be exactly solved,so it is important to check whether the results of Ref.1 are true.In this letter we point out that the results of Ref.1 are not true since there is a mistake in their calculation.

Hydrogen-Assisted C-C Coupling on Reaction of CuC3H-Cluster Anion with CO

A fundamental study on C-C coupling,that is the crucial step in the Fischer-Tropsch synthesis(FTS)process to obtain multi-carbon products,is of great importance to tailor catalysts and then guide a more promising pathway.It has been demonstrated that the coupling of CO with the metal carbide can represent the early stage in the FTS process,while the related mechanism is elusive.Herein,the reactions of the CuC3H-and CuC3-cluster anions with CO have been studied by using mass spectrometry and theoretical calculations.The experimental results showed that the coupling of CO with the C3H-moiety of CuC3H can generate the exclusive ion product COC3H-.The reactivity and selectivity of this reaction of CuC3H-with CO are greatly higher than that of the reaction of CuC3-with CO,and this H-assisted C-C coupling process was rationalized by theoretical calculations.

Coupling reaction mechanism of 2-(2-bromo-4-fluorophenyl)-1-cyclohexen-1-yl trifluoromethane-sulfonate

The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-（2-bromo-4-fluoro-phenyl）-l- cyclohexen-1-yl trifluoromethane-sulfonate was studied with the density functional theory （DFT）. The geometries of the reactants, transition states, intermediates and products were optimized at the B3LYP/6-31 ＋G＊ level. Meanwhile, the single point energy of species involved in gas and solvent at B3LYP/6-31 I＋G＊ level was individually investigated. Polarizable continuum models （PCM） were applied to the dioxane and water solutions at the same level, respectively. Results show that the rate-limiting step, M3→TS3, does not change in different solutions. However, the activation energy in a dioxane solution is lower than that in water, which explains the previous experimental results. Compared with the non-catalyzed reaction process, the activation energy of the rate- limiting step is reduced by 56.53 kJ mo1-1 in gas and 44.84 kJ mol-l in solvent, demonstrating a high catalytic efficiency of CuI.

A Study of Thermal Response and Flow Field Coupling Simulation around Hayabusa Capsule Loaded with Light-Weight Ablator

The numerical simulation of flow field around Hayabusa capsule loaded with light-weight ablator thermal response coupled with pyrolysis gas flow inside the ablator was carried out. In addition, the radiation from high temperature gas around the capsule was coupled with flow field. Hayabusa capsule reentered the atmosphere about 12 km/sec in velocity and Mach number about 30. During such an atmospheric entry, space vehicle is exposed to very savior aerodynamic heating due to convection and radiation. In this study, Hayabusa capsule was treated as a typical model of the atmospheric entry spacecraft. The light-weight ablator had porous structure, and permeability was an important parameter to analyze flow inside ablator. In this study, permeability was a variable parameter dependent on density of ablator. It is found that the effect of permeability of light-weight ablator was important with this analysis.

Oxygen-vacancy-anchoring Ni_(x)O_(y) loading towards efficient hydrogen evolution via photo-thermal coupling reaction

Oxygen vacancy(Vo)is a significant component in defect engineering.The present work reports the anchoring effects of initial Vo for further loading modifications and the reducing capacity of photoinduced Vo for pure water splitting.Herein,we propose Ni-loaded Cu-doped TiO_(2)(NCT)materials by successive doping and loading.The continuously added Ni ions should accumulate around the Vos and gradually grow into complete nickel oxide crystals,achieving a higher average valence state of the Ni species.NiO crystals can be detected on a 0.5%NCT sample,while the structure of Ni_(2)O_(3) has been confirmed with a higher nickel mass ratio.Moreover,the introduction of nickel oxide effectively improves the photochemical and electrochemical performance by the interface charge separation,finally reaching an H2 yield of 30.6 pmol/g-cat on 0.5%NCT for Vo-based photo-thermal coupling reaction,which consists of Vo generation in photo and Vo consumption in thermal environment.In situ infrared spectroscopy further indicated that the presence of high valence state nickel oxide hindered the H2 formation but effectively promoted the conventional oxidizing reaction,with an H2 yield of 20.6 mmol/g-cat in a methanol-water reaction on the 2.0%NCT material.In summary,Vo controls the morphological structure of Ni loading and produces diverse effects for reactions with dissimilar mechanisms,which provides a novel way to design modifications for promoting various chemical reactions.