基于模糊值Choquet积分定义集函数的S性与PGP性

针对模糊测度空间上已建立的模糊值Choquet积分,将这种积分整体看成可测空间上取值于模糊数的集函数,当模糊测度满足一般S性和PGP性时,研究了这种模糊值集函数所保持的遗传性质.     

Solubility of phenobarbital in aqueous cosolvent mixtures revisited: IKBI preferential solvation analysis

The preferential solvation parameters of phenobarbital in aqueous binary mixtures of 1,4-dioxane, t-butanol, n-propanol, ethanol, propylene glycol and glycerol were derived from solution thermodynamic properties by using the IKBI method. This drug is sensitive to preferential solvation effects in all these mixtures. The preferential solvation parameter by the cosolvent (δx_1,3) is negative in almost all the water-rich mixtures but positive in mixtures with similar proportions of solvents and cosolvent-rich mixtures, except in 1-propanol + water mixtures, where negative values are also found in mixtures with x₁ ≥ 0.70. Hydrophobic hydration around the non-polar ethyl and phenyl groups of this drug in water-rich mixtures could play a relevant role in drug solvation. Otherwise, in mixtures of similar solvent compositions and in cosolvent-rich mixtures the preferential solvation by cosolvent could be due to the acidic behaviour of the drug.     

A full‐pivoting algorithm for the Cholesky decomposition of two‐electron repulsion and spin‐orbit coupling integrals

A significant reduction in the computational effort for the evaluation of the electronic repulsion integrals (ERI) in ab initio quantum chemistry calculations is obtained by using Cholesky decomposition (CD), a numerical procedure that can remove the zero or small eigenvalues of the ERI positive (semi)definite matrix, while avoiding the calculation of the entire matrix. Conversely, due to its antisymmetric character, CD cannot be directly applied to the matrix representation of the spatial part of the two‐electron spin‐orbit coupling (2e‐SOC) integrals. Here, we present a computational strategy to achieve a Cholesky representation of the spatial part of the 2e‐SOC integrals, and propose a new efficient CD algorithm for both ERI and 2e‐SOC integrals. The proposed algorithm differs from previous CD implementations by the extensive use of a full‐pivoting design, which allows a univocal definition of the Cholesky basis, once the CD δ threshold is made explicit. We show that is the upper limit for the errors affecting the reconstructed 2e‐SOC integrals. The proposed strategy was implemented in the ab initio program Computational Emulator of Rare Earth Systems (CERES), and tested for computational performance on both the ERI and 2e‐SOC integrals evaluation. © 2017 Wiley Periodicals, Inc.     

A NOTE ON SINGULAR INTEGRALS WITH DOMINATING MIXED SMOOTHNESS IN TRIEBEL-LIZORKIN SPACES

Let h be a measurable function defined on R+×R+. LetΩ∈ L(log L+)νq(Sn1-1×Sn2-1)(1 ≤νq≤ 2) be homogeneous of degree zero and satisfy certain cancellation conditions. We show that the singular integral T f(x1, x2) = p. v.∫ Rn1+n2Ω(y′1, y′2)h(|y1|, |y2|)|y1|n1|y2|n2f(x1- y1, x2- y2)dy1dy2maps from Sα1, α2p, q˙F(Rn1× Rn2) boundedly to itself for 1 p, q ∞, α1, α2 ∈ R.     

Martingale representation theorem for set-valued martingales

The present paper contains a martingale representation theorem for set-valued martingales defined on a filtered probability space with a filtration generated by a Brownian motion. It is proved that such type martingales can be defined by some generalized set-valued stochastic integrals with respect to a given Brownian motion. The main result of the paper is preceded by short part devoted to the definition and some properties of generalized set-valued stochastic integrals.     

Rough singular integrals associated with surfaces of Van der Corput type简

In this paper,the authors establish the Lp-mapping properties for a class of singular integrals along surfaces in Rn of the form {φ(|u|)u : u ∈ Rn} as well as the related maximal operators provided that the function φ satisfies certain oscillatory integral estimates of Van der Corput type,and the integral kernels are given by the radial function h ∈Δγ(R+) for γ 1 and the sphere function Ω∈ Fβ(Sn.1) for some β 0,which is distinct from H1(Sn.1).     

An extension of the Noether theorem: Accompanying equations possessing conservation laws

It is shown that the Noether theorem can be extended for some equations associated (accompanying) with Euler–Lagrange equation. Each symmetry of Lagrangian yields a class of accompanying equations possessing conservation law (first integral).The generalization is done for canonical Hamiltonian equations as well.     

无界函数的反常积分的计算

运用牛顿‐莱布尼茨公式和无界函数的反常积分的定义证明无界函数的反常积分的计算定理,运用这个定理计算无界函数的反常积分简单快捷,通过举例说明这个定理的应用,并指出多种大学数学参考书中存在的一个共同错误。