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1.
ABSTRACT A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found. 相似文献
2.
Dedushenko S. K. Makhina I. B. Mar'in A. A. Mukhanov V. A. Perfiliev Yu. D. 《Hyperfine Interactions》2004,158(1-4):417-421
A colourless quartz crystal doped with 57Fe3+ was obtained by hydrothermal synthesis in an NH4F solution. The crystal was transformed into violet amethyst by gamma-irradiation. The change in colour was accompanied by changes in the Mössbauer spectrum that can be interpreted as the conversion of trivalent iron into the tetravalent state: Fe3+→Fe4+.
相似文献3.
John A. Ryan 《Discrete Applied Mathematics》2006,154(2):399-412
We consider irreducible Goppa codes over Fq of length qn defined by polynomials of degree r, where q is a prime power and n,r are arbitrary positive integers. We obtain an upper bound on the number of such codes. 相似文献
4.
We extend the previously found accelerated Kerr-Schild metrics for Einstein-Maxwell-null dust and Einstein-Born-Infeld-null dust equations to the cases including the cosmological constant. This way we obtain the generalization of the charged de Sitter metrics in static space-times. We also give a generalization of the zero acceleration limit of our previous Einstein-Maxwell and Einstein-Born-Infeld solutions. 相似文献
5.
四种多变量校准方法在FTIR多组分分析中的性能比较 总被引:1,自引:0,他引:1
本文对四种多变量校准方法--经典最小二乘法(CLS),偏最小二乘法(PLS),卡尔曼滤波法(KFM)以及人工神经网络法(ANN)--在多组分浓度分析方面的性能进行了比较。选择五种红外谱图严重混叠的大气有机毒物--1,3-丁二烯,苯,邻二甲苯,氯苯和丙烯醛--作为分析对象。分别计算各种方法对该5组分体系的平均预测误差MPE和平均相对误差MRE进行比较。结果表明,偏最小二乘法在处理这类问题中是最稳健的方法。 相似文献
6.
Thiw work is concerned with the formulation of constituent interactions and corresponding balance relations in classical mixture theory as based on a model for the (classical) constituent structure of such a mixture. 相似文献
7.
T. Charitat B. Fourcade 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,1(3):333-336
An o-ring takes spontaneously the shape of a chair when strong enough torsion is applied in its tangent plane. This state
is metastable, since work has to be done on the o-ring to return to the circular shape. We show that this metastable state
exists in a Hamiltonian where curvature and torsion are coupled via an intrinsic curvature term. If the o-ring is constrained to be planar (2d case), this metastable state displays a kink-anti-kink
pair. This state is metastable if the ratio is less than , where C and A are the torsion and the bending elastic constants [#!landau!#]. In three dimensions, our variational approach shows that
. This model can be generalized to the case where the bend is induced by a concentration field which follows the variations
of the curvature.
Received: 27 August 1997 / Revised: 23 October 1997 / Accepted: 12 November 1997 相似文献
8.
9.
THE SCHWARZIAN DERIVATIVE IN SEVERAL COMPLEX VARIABLES(II) 总被引:1,自引:0,他引:1
THESCHWARZIANDERIVATIVEINSEVERALCOMPLEXVARIABLES(II)GONGSHENGYUQIHUANGZHENGXUEANManuscriptreceivedAugust30,1996.De... 相似文献
10.