The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） ...The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） complex were investigated and the different lower energy structures were reported. Many-body analysis was also carded out to obtain relaxation energy and many-body interaction energy （two, three, and four-body）, and the most stable conformer has the basis set superposition error corrected interaction energy of -- 102.61 kJ/mol. The relaxation energy, two- and three-body interactions have significant contribution to the total interaction energy whereas four-body interaction was very small for 1,2,3-triazine-（water）3 complex.展开更多
Hypernuclear physics has become very exciting owing to new epoch-making experimental data. Recent progress in theoretical and experimental studies of hypernuclei and future developments in this field are discussed.
We determine the static values of the scalar and tensor dipole polarizabilities of the ground, 6s6p^3P0~o, and 6s6p^3P1~o states of the Yb atom. These results can be useful in many experiments undertaken using this at...We determine the static values of the scalar and tensor dipole polarizabilities of the ground, 6s6p^3P0~o, and 6s6p^3P1~o states of the Yb atom. These results can be useful in many experiments undertaken using this atom. We employed a combined configuration interaction（CI） method and a second-order many-body perturbation theory（MBPT） to evaluate energies and electric dipole（E1） matrix elements of many low-lying excited states of the above atom. These values are compared with the other available theoretical calculations and experimental values. By combining these E1 matrix elements with the experimental excitation energies, we estimate the dominant valence correlation contributions to the dipole polarizabilities of the above states. The core contribution is obtained from the finite field approach. We also compare these values with the other theoretical results as there are no precise experimental values that are available for these properties.展开更多
Two classes of composite materials are considered: classical metaleceramic composites with reinforcing hard inclusions as well as hard ceramics matrix with soft gel inclusions. Movable cellular automaton method is use...Two classes of composite materials are considered: classical metaleceramic composites with reinforcing hard inclusions as well as hard ceramics matrix with soft gel inclusions. Movable cellular automaton method is used for modeling the mechanical behaviors of such different heterogeneous materials. The method is based on particle approach and may be considered as a kind of discrete element method. The main feature of the method is the use of many-body forces of inter-element interaction within the formalism of simply deformable element approximation. It was shown that the strength of reinforcing particles and the width of particle-binder interphase boundaries had determining influence on the service characteristics of metaleceramic composite. In particular, the increasing of strength of carbide inclusions may lead to significant increase in the strength and ultimate strain of composite material. On the example of porous zirconia ceramics it was shown that the change in the mechanical properties of pore surface leads to the corresponding change in effective elastic modulus and strength limit of the ceramic sample. The less is the pore size, the more is this effect. The increase in the elastic properties of pore surface of ceramics may reduce its fracture energy.展开更多
基金Project supported by the Sichuan Province Youth Foundation （No. 05ZQ026-054） and the Natural Science Foundation ot the Education Department of Sichuan Province.
文摘The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） complex were investigated and the different lower energy structures were reported. Many-body analysis was also carded out to obtain relaxation energy and many-body interaction energy （two, three, and four-body）, and the most stable conformer has the basis set superposition error corrected interaction energy of -- 102.61 kJ/mol. The relaxation energy, two- and three-body interactions have significant contribution to the total interaction energy whereas four-body interaction was very small for 1,2,3-triazine-（water）3 complex.
文摘Hypernuclear physics has become very exciting owing to new epoch-making experimental data. Recent progress in theoretical and experimental studies of hypernuclei and future developments in this field are discussed.
基金supported by the National Natural Science Foundation of China(Grant Nos.91536106 and U1332206)the Strategic Priority Research Program(Category B)of the Chinese Academy of Sciences(Grant No.21030300)the National Key Research and Development Program of China(Grant No.2016YFA0302104)
文摘We determine the static values of the scalar and tensor dipole polarizabilities of the ground, 6s6p^3P0~o, and 6s6p^3P1~o states of the Yb atom. These results can be useful in many experiments undertaken using this atom. We employed a combined configuration interaction（CI） method and a second-order many-body perturbation theory（MBPT） to evaluate energies and electric dipole（E1） matrix elements of many low-lying excited states of the above atom. These values are compared with the other available theoretical calculations and experimental values. By combining these E1 matrix elements with the experimental excitation energies, we estimate the dominant valence correlation contributions to the dipole polarizabilities of the above states. The core contribution is obtained from the finite field approach. We also compare these values with the other theoretical results as there are no precise experimental values that are available for these properties.
基金the Projects Nos. III.23.2.3 (I.S. Konovalenko, S.P. Buyakova) and III.23.2.4 (S.G. Psakhie) of the Basic Scientific Research Program of State Academies of Sciences for 2013e2020the RFBR Project No. 12-01-00805-a (A.Yu. Smolin, E.V. Shilko)the grant No. 14-19-00718 of the Russian Science Foundation (A.Yu. Smolin, E.V. Shilko, S.V. Astafurov)
文摘Two classes of composite materials are considered: classical metaleceramic composites with reinforcing hard inclusions as well as hard ceramics matrix with soft gel inclusions. Movable cellular automaton method is used for modeling the mechanical behaviors of such different heterogeneous materials. The method is based on particle approach and may be considered as a kind of discrete element method. The main feature of the method is the use of many-body forces of inter-element interaction within the formalism of simply deformable element approximation. It was shown that the strength of reinforcing particles and the width of particle-binder interphase boundaries had determining influence on the service characteristics of metaleceramic composite. In particular, the increasing of strength of carbide inclusions may lead to significant increase in the strength and ultimate strain of composite material. On the example of porous zirconia ceramics it was shown that the change in the mechanical properties of pore surface leads to the corresponding change in effective elastic modulus and strength limit of the ceramic sample. The less is the pore size, the more is this effect. The increase in the elastic properties of pore surface of ceramics may reduce its fracture energy.
