The equivalent potential of water molecules for electronic structure of cysteine

In order to get more reliable electronic structure of protein in aqueous solution, it is necessary to construct a simple, easy-use equivalent potential of water molecules for protein's electronic structure calculation. The first-principles, all-electron, ab initio calculations have been performed to construct the equivalent potential of water molecules for the electronic structure of Cys. The process consists of three steps. First, the electronic structure of the cluster containing Cys and water molecules is calculated. Then, based on the structure, the electronic structure of Cys with the potential of water molecules is calculated using the self-consistent cluster-embedding method. Finally, the electronic structure of Cys with the potential of dipoles is calculated. The dipoles are adjusted so the electronic structure of Cys with the potential of dipoles is close to that of water molecules. The calculations show that the major effect of water molecules on Cys' electronic structure is lowering the occupied electronic states by about 0.032 Ry, and broadening energy gap by 16%. The effect of water molecules on the electronic structure of Cys can be simulated by dipoles potential.     

The employment of relativistic adapted Gaussian basis sets in Douglas–Kroll–Hess scalar calculations with diatomic molecules

The prolapse-free relativistic adapted Gaussian basis sets (RAGBSs), developed by our research group on the basis of the four-component approach, are used for the first time in Douglas–Kroll–Hess 2nd order scalar relativistic calculations (DKH2) of simple diatomic molecules containing Hydrogen and the halogens from Fluorine up to Iodine: HX and X₂, where X = F, Cl, Br, and I. To this end, the RAGBSs were contracted with the general contraction scheme to triple-, quadruple-, and quintuple-zeta sets. Polarization functions were also added to the basis sets by optimization with the configuration interaction method including single and double excitations into the DKH2 environment, DKH2-CISD. The molecular properties were then calculated with the coupled cluster electronic correlation treatment and the DKH2 scalar relativistic method, DKH2-CCSD(T), and indicated that our RAGBSs should be contracted as quadruple-zeta basis sets. The results achieved with the DKH2-CCSD(T) calculations and the selected quadruple-zeta RAGBSs are able to reproduce the experimental data of equilibrium distances, dissociation energies, and harmonic vibrational frequencies with root-mean-square (rms) errors of 0.015 Å, 3.6 kcal mol⁻¹, and 21.7 cm⁻¹, respectively.     

氮离子束注入对新疆春小麦M1代生物学效应的影响

为了探索离子束诱变育种的合适剂量,用5种剂量处理2个品种,对两个品种的出苗率、分蘖率、小穗数、穗粒数、千粒重、有效分蘖率进行了分析,结果表明剂量为2～4×1016N+/cm2处理对新疆春小麦适宜.     

Justification of Dipole Approximation in the Problem of Nonlinear Wave Generation by a Submerged Sphere

Some nonlinear dipole approximation is constructed for the nonstationary problem of a solid sphere motion under a free surface. The approximation is justified in the class of analytic functions decaying at infinity.Original Russian Text Copyright © 2005 Pyatkina E. V.The author was supported by the State Maintenance Program for the Leading Scientific Schools (Grant NSh-440.2003.1) and the Russian Foundation for Basic Research (Grant 05-01-00250).__________Translated from Sibirskii Matematicheskii Zhurnal, Vol. 46, No. 4, pp. 907–927, July–August, 2005.     

Size Effects in the Catalytic Activity of Unsupported Metallic Nanoparticles

The influence of the size of nanoparticles on their catalytic activity was investigated for two systems on unsupported, i.e. gasborne nanoparticles. For the oxidation of hydrogen on Pt nanoparticle agglomerates, transport processes had to be taken into account to extract the real nanoparticle size effects. The results indicate an optimum particle size for the catalytic activity below 5nm which points clearly toward a real volume effect. In the case of the methanation reaction on gasborne Ni nanoparticles, no transport limitations were observed and the product concentration was directly proportional to the activity of the primary particles. We found an activity maximum for particles of about 19nm in diameter. This size is too large to be attributed to a real nanoparticle size effect induced by the electronic band structure. Therefore, we concluded that the particle size influences the adsorption behavior of the carbon monoxide molecules. In fact, it is known that intermediate adsorption enthalpies may favor dissociation processes, which is an essential step for the reaction, as manifested in the so called volcano-shaped curve. Then, in addition to the material dependence of the adsorption, we would also encounter a direct size dependence in the case of methanation on gasborne Ni nanoparticles.     

Theoretical characterization of the gas-phase O(3)HO hydrogen-bonded complex.

We report a theoretical study on two gas-phase hydrogen-bonded complexes formed between ozone and hydroxyl radical that have relevance to atmospheric chemistry. This study was carried out by using CASSCF, CASPT2, QCISD, and CCSD(T) theoretical approaches in conjunction with the 6-311+G(2df,2p) and aug-cc-pVTZ basis sets. Both complexes have a planar structure and differ from each other in the orientation of the electronic density of the unpaired electron associated with the HO radical moiety. Our calculations predict their stabilities to be 0.87 and 0.67 kcal mol(-1), respectively, at 0 K and show the importance of anharmonic effects in computing the red shift of the HO stretch originating from the hydrogen-bonding interaction. We also report two transition states involving the movement of the HO moiety on the potential energy surfaces of these hydrogen-bonded complexes.     

Solitary waves in the Madelung's fluid: Connection between the nonlinear Schrödinger equation and the Korteweg-de Vries equation

An investigation to deepen the connection between the family of nonlinear Schr?dinger equations and the one of Korteweg-de Vries equations is carried out within the context of the Madelung's fluid picture. In particular, under suitable hypothesis for the current velocity, it is proven that the cubic nonlinear Schr?dinger equation, whose solution is a complex wave function, can be put in correspondence with the standard Korteweg-de Vries equation, is such a way that the soliton solutions of the latter are the squared modulus of the envelope soliton solution of the former. Under suitable physical hypothesis for the current velocity, this correspondence allows us to find envelope soliton solutions of the cubic nonlinear Schr?dinger equation, starting from the soliton solutions of the associated Korteweg-de Vries equation. In particular, in the case of constant current velocities, the solitary waves have the amplitude independent of the envelope velocity (which coincides with the constant current velocity). They are bright or dark envelope solitons and have a phase linearly depending both on space and on time coordinates. In the case of an arbitrarily large stationary-profile perturbation of the current velocity, envelope solitons are grey or dark and they relate the velocity u₀ with the amplitude; in fact, they exist for a limited range of velocities and have a phase nonlinearly depending on the combined variable x-u_{0 s} (s being a time-like variable). This novel method in solving the nonlinear Schr?dinger equation starting from the Korteweg-de Vries equation give new insights and represents an alternative key of reading of the dark/grey envelope solitons based on the fluid language. Moreover, a comparison between the solutions found in the present paper and the ones already known in literature is also presented. Received 20 February 2002 and Received in final form 22 April 2002 Published online 6 June 2002     

A numerical method to solve the m‐terms of a submerged body with forward speed

To model mathematically the problem of a rigid body moving below the free surface, a control surface surrounding the body is introduced. The linear free surface condition of the steady waves created by the moving body is satisfied. To describe the fluid flow outside this surface a potential integral equation is constructed using the Kelvin wave Green function whereas inside the surface, a source integral equation is developed adopting a simple Green function. Source strengths are determined by matching the two integral equations through continuity conditions applied to velocity potential and its normal derivatives along the control surface. After solving for the induced fluid velocity on the body surface and the control surface, an integral equation is derived involving a mixed distribution of sources and dipoles using a simple Green function and one component of the fluid velocity. The normal derivatives of the fluid velocity on the body surface, namely the m‐terms, are then solved by this matching integral equation method (MIEM). Numerical results are presented for two elliptical sections moving at a prescribed Froude number and submerged depth and a sensitivity analysis undertaken to assess the influence of these parameters. Furthermore, comparisons are performed to analyse the impact of different assumptions adopted in the derivation of the m‐terms. It is found that the present method is easy to use in a panel method with satisfactory numerical precision. Copyright © 2002 John Wiley & Sons, Ltd.     

粘塑性介质中球形孔洞的动态增长

 提出了一个新的粘塑性介质中球形孔洞在高加载率作用下的演化方程。方程中考虑了应变率、局部惯性和介质的硬化效应，并对这些影响进行了数值分析和讨论。数值分析结果表明：孔洞的增长对外加载率和应变率十分敏感，在高加载率条件下局部惯性效应对孔洞增长有着重要影响，随着加载率的增加，这种影响增大。另外，得到了使孔洞增长的临界应力值的表达式。     

Properties of GaAs single crystals grown by molecular beam epitaxy at low temperatures

Properties of GaAs single crystals grown at low temperatures by molecular beam epitaxy (LTMBE GaAs) have been studied. The results show that excessive arsenic atoms of about 10²⁰ cm⁻³ exist in LTMBE GaAs in the form of arsenic interstitial couples, and cause the dilation in lattice parameter of LTMBE GaAs. The arsenic interstitial couples will be decomposed, and the excessive arsenic atoms will precipitate during the annealing above 300°C. Arsenic precipitates accumulate in the junctions of epilayers with the increase in the temperature of annealing. The depletion regions caused by arsenic precipitates overlap each other in LTMBE GaAs, taking on the character of high resistivity, and the effects of backgating or sidegating are effectively restrained.