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61.
Alessandro Vergara 《Macromolecular theory and simulations》2016,25(5):497-501
The possibility to extract velocity correlation quantities from fluctuation thermodynamic properties is explored in the case of macromolecule–solvent mixtures. Indeed, Kirkwood–Buff integrals, Gij, together with self‐diffusion and viscosity data can provide an approximation for distinct diffusion coefficients (DDCs), Ddij. Herein, Ddij for binary polyethyleneglycol (PEG)(i)–water(0) systems is calculated. These systems show positive values of Ddii coefficients, indicating strong PEG–PEG interaction, and providing marker of water mediated PEG–PEG networks. The efficiency of several standard DDCs present in literature for Ddij analysis is compared, summarizing the usefulness of each one, depending on the nonideality degree.
62.
The mathematical evaluation of the activation
energy, E, of non-isothermal degradation
reactions is usually made using the Ozawa/Flynn–Wall isoconversion principle
and involves the numerical resolution of a set of integrals without closed
form solution, which are solved by polynomial approximation or by numeric
integration. In the present work, the isoconversion principle, originally
described and maintained until now as an algebraic problem, was written as
a set of ordinary differential equations (ODEs). The individual ODEs obtained
are integrated by numeric methods and are used to estimate the activation
energy of simulated examples. A least square error (LSE) objective function
using the introduced ODEs was written to deal with multiple heating rate CaCO3
thermal decomposition TG experiments. 相似文献
63.
A new method for the evaluation of one- and two-centre magnetic and electric multipole integrals for Slater-type functions
is presented. The method is strictly analytical in that no approximations of any kind are involved. Two simple functions,
ℐ1
aug and ℐ2
aug, are introduced, which employ only functions that are well known in electronic structure theory. With the use of augmentation
exponents these functions apply to multipole integrals as well as other one-electron integrals, such as nuclear attraction
integrals. The proposed method includes the analytic determination of derivatives of the integrals with respect to atomic
displacements. Some illustrative test calculations are presented and compared to results from the literature.
Received: 20 April 1998 / Accepted: 13 October 1998 / Published online: 1 February 1999 相似文献
64.
Leslie C. Cheng 《数学学报(英文版)》2008,24(6):1031-1038
We establish the L^p boundedness of Marcinkiewicz integral operators with kernels in theHardy space on a compact submanifold of finite type. Previously such boundedness properties were obtained when the submanifold is a sphere. Our result shows that what matters is not the symmetry, but a certain type of curvature property of the submanifold. 相似文献
65.
Simplified expressions for one-centre electron interaction integrals in general and Slater-Condon parameters as well as repulsion
integrals of the type (aa|aa) in particular have been obtained over Slater-type atomic orbitals. Results calculated using these expressions are in agreement
with those due to other authors. 相似文献
66.
Kirkwood–Buff (K–B) integrals play an important role in characterizing the properties and interactions of various liquid mixtures. However, there exists no method to calculate directly the K–B integrals from the easily available experimental data of ultrasonic velocity and density. An attempt has been made to evaluate the same using these initial parameters. A statistical mechanical theory advanced by Arakawa et al. has been used here, in combination with a semi-empirical formula to compute K–B parameters in the whole concentration range for six binary systems at atmospheric pressure and at 298.15 K. 相似文献
67.
Let (ℋ
t
)
t≥0 be the Ornstein-Uhlenbeck semigroup on ℝ
d
with covariance matrix I and drift matrix −λ(I+R), where λ>0 and R is a skew-adjoint matrix and denote by γ
∞ the invariant measure for (ℋ
t
)
t≥0. Semigroups of this form are the basic building blocks of Ornstein-Uhlenbeck semigroups which are normal on L
2(γ
∞). We investigate the weak type 1 estimate of the Riesz transforms for (ℋ
t
)
t≥0. We prove that if the matrix R generates a one-parameter group of periodic rotations then the first order Riesz transforms are of weak type 1 with respect
to the invariant measure γ
∞. We also prove that the Riesz transforms of any order associated to a general Ornstein-Uhlenbeck semigroup are bounded on
L
p
(γ
∞) if 1<p<∞.
The authors have received support by the Italian MIUR-PRIN 2005 project “Harmonic Analysis” and by the EU IHP 2002-2006 project
“HARP”. 相似文献
68.
With the newly developed octonion analytic function theory, we confirm the octonionic analogue of the Calderón's conjecture. As application, we obtain the Plemelj formula in octonionic space. 相似文献
69.
70.
Based on the vectorial Rayleigh–Sommerfeld integrals, the analytical propagation expression of a vectorial Laguerre–Gaussian beam beyond paraxial approximation is presented. The far field expression and the scalar paraxial result are obtained as special cases of the general formulae. According to the analytical representation, the light intensity distribution of the vectorial Laguerre–Gaussian beam is depicted in the reference plane. The light intensity distribution of a vectorial Laguerre–Gaussian beam with cos m is also compared with that of a vectorial Laguerre–Gaussian beam with sin m. 相似文献