A unified intrinsic functional expansion theory for solitary waves

A new theory is developed here for evaluating solitary waves on water, with results of high accuracy uniformly valid for waves of all heights, from the highest wave with a corner crest of 120 down to very low ones of diminishing height. Solutions are sought for the Euler model by employing a unified expansion of the logarithmic hodograph in terms of a set of intrinsic component functions analytically determined to represent all the intrinsic properties of the wave entity from the wave crest to its outskirts. The unknown coefficients in the expansion are determined by minimization of the mean-square error of the solution, with the minimization optimized so as to take as few terms as needed to attain results as high in accuracy as attainable. In this regard, Stokess formula, F2= tan , relating the wave speed (the Froude number F) and the logarithmic decrement of its wave field in the outskirt, is generalized to establish a new criterion requiring (for minimizing solution error) the functional expansion to contain a finite power series in M terms of Stokess basic term (singular in ), such that 2M is just somewhat beyond unity, i.e. 2M1. This fundamental criterion is fully validated by solutions for waves of various amplitude-to-water depth ratio =a/h, especially about 0.01, at which M=10 by the criterion. In this pursuit, the class of dwarf solitary waves, defined for waves with 0.01, is discovered as a group of problems more challenging than even the highest wave. For the highest wave, a new solution is determined here to give the maximum height hst=0.8331990, and speed Fhst=1.290890, accurate to the last significant figure, which seems to be a new record.

Completeness of the system of eigenvectors of off-diagonal operator matrices and its applications in elasticity theory

This paper deals with off-diagonal operator matrices and their applications in elasticity theory. Two kinds of completeness of the system of eigenvectors are proven, in terms of those of the compositions of two block operators in the off-diagonal operator matrices. Using these results, the double eigenfunction expansion method for solving upper triangular matrix differential systems is proposed. Moreover, we apply the method to the two-dimensional elasticity problem and the problem of bending of rectangular thin plates on elastic foundation.

Theoretical study of the structure and analytic potential energy function for the ground state of the PO_2 molecule

In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.

The structure and the potential energy function of AlSO(C_S,X^2A″)

By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.

The molecular structure and analytical potential energy function of HCO （X^2A＇）

In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.

Optimization of inter-helix spacing for helical piles in sand

The optimization of the inter-helix spacing is a key issue of the axial bearing capacity of helical piles.In this paper,based on the cavity expansion,an analytical approach considering the small-strain stiffness,strength,compressibility and stress level of sand around the helical pile was proposed to analyze the influence zone of the helices to determine the optimal inter-helix spacing in sand.The calculation results of the proposed method were verified using the centrifuge test data and finite element analysis for helical pile in Congleton HST95 sand.They were also compared with those using the Meyerhof pile foundation theory.The results show that the optimal inter-helix spacing based on Meyerhof pile foundation theory differs significantly from the measurement.The range of the influence zone for the helices in sand calculated by the cavity expansion theory matches with the data from literature.The calculation results with the proposed method are consistent with the range of the optimal spacing ratio inferred in the centrifuge tests.The results based on the two-dimensional(2D)finite element model(FEM)are also basically consistent with the calculated analytical solution.

The analytical potential energy function of flue gas SO_2(X^1A_1)

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.

First-Principles Study of the High-Temperature Behaviors of the Willemite-Ⅱ and Post-Phenacite Phases of Silicon Nitride

The structural and elastic properties of the recently-discovered wⅡ- and δ-Si3N4 are investigated through the plane-wave pseudo-potential method within ultrasoft pseudopotentials.The elastic constants show that wⅡ- and δ-Si3N4 are mechanically stable in the pressure ranges of 0-50 GPa and 40-50 GPa,respectively.The α→wⅡ phase transition can be observed at 18.6 GPa and 300 K.The β→δ phase transformation occurs at pressures of 29.6,32.1,35.9,39.6,41.8,and 44.1 GPa when the temperatures are100,200,300,400,500,and 600 K,respectively.The results show that the interactions among the N-2s,Si-3s,3p bands（lower valence band） and the Si-3p,N-2p bands（upper valence band） play an important role in the stabilities of the wⅡ and S phases.Moreover,several thermodynamic parameters（thermal expansion,free energy,bulk modulus and heat capacity） of δ-Si3N4 are also obtained.Some interesting features are found in these properties.δ-Si3N4 is predicted to be a negative thermal expansion material.The adiabatic bulk modulus decreases with applied pressure,but a majority of materials show the opposite trend.Further experimental investigations with higher precisions may be required to determine the fundamental properties of wⅡ- andδ-Si3N4.

Analytical potential energy function for the ground state(~1A_1) of hydrogen isotopic D_2O molecule

The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.

Hydraulic fracturing pressure of concentric double-layered cylinder in cohesive soil

This study aims to investigate hydrofracturing in double-layered soil through theoretical and experimental analysis,as multilayered soils where the difference in mechanical properties exists are generally encountered in practical engineering.First,an analytical solution for fracturing pressure in two different concentric regions of soil was presented based on the cavity expansion theory.Then,several triaxial hydraulic fracturing tests were carried out to validate the analytical solution.The comparison between the experimental and analytical results indicates the remarkable accuracy of the derived formula,and the following conclusions were also obtained.First,there is a linear relationship between the fracturing pressure and confining pressure in concentric double-layered cohesive soil.Second,when the internal-layer soil is softer than the external-layer soil,the presence of internal soil on the fracturing pressure approximately brings the weakening effect,and the greater strength distinction between the two layers,the greater the weakening effect.Third,when the internal-layer soil is harder than the external-layer soil,the existence of the internal-layer soil has a strengthening effect on the fracturing pressure regardless of the proportion of internal-layer soil.Moreover,the influence of strength distinction between the two layers on the fracturing pressure is significant when the proportion of internal-layer soil is less than half,while it’s limited when the proportion is more than half.The proposed solution is potentially useful for geotechnical problems involving aspects of cohesive soil layering in a composite formation.