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1.
Alain Estve Adeline Bail Georges Landa Ahmed Dkhissi Marie Brut Mehdi Djafari Rouhani Jan Sudor Anne-Marie Gu 《Chemical physics》2007,340(1-3):12-16
Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior. 相似文献
2.
Steven J. Sepanski 《Journal of Theoretical Probability》1997,10(4):1053-1063
For independent identically distributed random vectors belonging to the generalized Domain of Attraction of the multivariate normal law, we define two partial sum processes analogous to that of Donsker's Theorem. We prove that each converges in distribution to a Brownian Motion in the space of continuous functions. One process uses nonrandom operator normalization, and the other is a studentization of the first, using normalization by the empirical covariance operator. 相似文献
3.
Using the full-potential linearized augmented plane wave (FP-LAPW) method, we have studied the effect of chemistry on the average intercalation voltage (AIV) caused by the Na ions intercalating into transition metal oxides. The effect of transition metal was systematically studied by varying M=Co, Ni and Mn in NaMO2 and fixing the α-NaFeO2 layered structure. The effect of the guest atoms into the host material is discussed in terms of the structural and electronic properties. Comparatively to Li intercalation, a significant electron transfer towards transition metal was found. This observation suggests that the transition metal contribute to the AIV determination and confirms the common assumption that intercalated electron reduces M4+ to M3+. 相似文献
4.
Li CHEN Hui Zhao LIU 《数学学报(英文版)》2006,22(2):455-468
The existence and uniqueness of the generalized solution for a kind of nonparametric curvature flow problem are obtained. This kind of curvature flow problem describes the evolution of graphs with speed depending on the reciprocal of the Gauss curvature. 相似文献
5.
The structural and magnetic properties of a new ternary Ir-Mn-Ge phase, Mn3IrGe, as well as the solid solution Mn3Ir(Si1−xGex), 0?x?1, have been investigated by means of X-ray and neutron powder diffraction, magnetization measurements and first principles calculations. The crystal structure is cubic, of the AlAu4-type (an ordered form of the β-Mn structure), Z=4, space group P213, and the unit-cell dimension varies linearly with the silicon content. For all compositions, antiferromagnetic ordering is found below a critical temperature of about 225 K. The magnetic structure is noncollinear, as a result of frustrated magnetic interactions on a triangular network of Mn atoms, on which the moments rotate 120° around the triangle axes. The magnitude of the magnetic moment at 10 K is 3.39(4) μB for Mn3IrGe. The theoretical calculations reproduce with very good accuracy the magnitudes as well as the directions of the experimentally observed magnetic moments. 相似文献
6.
We study the two-dimensional first passage problem in which bonds have zero and unit passage times with probabilityp and 1–p, respectively. We prove that as the zero-time bonds approach the percolation thresholdp
c, the first passage time exhibits the same critical behavior as the correlation function of the underlying percolation problem. In particular, if the correlation length obeys(p) ¦p–p
c¦–v, then the first passage time constant satisfies(p)¦p–p
c¦v. At pc, where it has been asserted that the first passage time from 0 tox scales as ¦x¦ to a power with 0<<1, we show that the passage times grow like log ¦x¦, i.e., the fluid spreads exponentially rapidly. 相似文献
7.
热动力学的研究 X. 一级反应的热谱峰高法 总被引:1,自引:0,他引:1
本文根据一级反应的热谱曲线方程、建立了速度常数的一种新算法。这种新方法,只需要热谱曲线在各个特征时刻的峰高,而不需要任何峰面积,即可算得反应体系的无量纲参数和速度常数,称为一级反应的热谱峰高法。 相似文献
8.
一阶导数吸光光度法测定碘酸钾碘盐中碘 总被引:2,自引:2,他引:2
采用一阶导数吸光光度法测定碘酸钾碘盐中碘 ,线性范围为 0~ 12 μg·ml-1,检出限为1.6μg·ml-1,对盐样进行重复测定 ,相对标准偏差≤ 1.9% ,对样品进行加标回收试验 ,回收率在 97.0 %~ 10 2 .5 % ,结果良好 相似文献
9.
《Surface and interface analysis : SIA》2003,35(10):835-841
We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first‐principles density‐functional plane‐wave pseudopotential calculations. Both Ti‐ and N‐terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3–7 J m?2, the N‐terminated interface is ~4 J m?2 stronger than the Ti‐terminated interface. Analysis of the interfacial electronic structure shows that the Ti‐terminated interface is a mixed strong, metallic and weak covalent character, whereas the N‐terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
10.
Oleg V. Belegradek 《Proceedings of the American Mathematical Society》1996,124(2):623-625
We show that for any arithmetical -degree there is a first order decision problem such that has -degree for the free 2-step nilpotent group of rank 2. This implies a conjecture of Sacerdote.